Program HP v.6.7MaX starts on 17Mar2022 at 12:59:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 32 processor cores Number of MPI processes: 32 Threads/MPI process: 1 MPI processes distributed on 8 nodes R & G space division: proc/nbgrp/npool/nimage = 32 =--------------------------------------------------------------------------= Calculation of Hubbard parameters from DFPT; please cite this program as I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018) =--------------------------------------------------------------------------= Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions bravais-lattice index = 0 lattice parameter (alat) = 28.3459 (a.u.) unit-cell volume = 22775.6289 (a.u.)^3 number of atoms/cell = 21 number of atomic types = 3 kinetic-energy cut-off = 80.00 (Ry) charge density cut-off = 600.00 (Ry) conv. thresh. for NSCF = 1.0E-11 conv. thresh. for chi = 1.0E-05 Input Hubbard parameters (in eV): V ( 1, 1) = 0.0000 V ( 1, 2) = 0.0000 V ( 1, 11) = 0.0000 V ( 2, 1) = 0.0000 V ( 2, 2) = 0.0000 V ( 2, 11) = 0.0000 V ( 3, 3) = 0.0000 V ( 4, 4) = 0.0000 V ( 5, 5) = 0.0000 V ( 5, 6) = 0.0000 V ( 6, 5) = 0.0000 V ( 6, 6) = 0.0000 V ( 7, 7) = 0.0000 V ( 8, 8) = 0.0000 V ( 9, 9) = 0.0000 V ( 10, 10) = 0.0000 V ( 11, 1) = 0.0000 V ( 11, 2) = 0.0000 V ( 11, 11) = 0.0000 V ( 12, 12) = 0.0000 V ( 13, 13) = 0.0000 V ( 14, 14) = 0.0000 V ( 15, 15) = 0.0000 V ( 16, 16) = 0.0000 V ( 16, 17) = 0.0000 V ( 17, 16) = 0.0000 V ( 17, 17) = 0.0000 V ( 18, 18) = 0.0000 V ( 19, 19) = 0.0000 V ( 20, 20) = 0.0000 V ( 20, 21) = 0.0000 V ( 21, 20) = 0.0000 V ( 21, 21) = 0.0000 celldm(1) = 28.34589 celldm(2) = 0.00000 celldm(3) = 0.00000 celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.0000 0.0000 0.0000 ) b(2) = ( 0.0000 1.0000 0.0000 ) b(3) = ( 0.0000 0.0000 1.0000 ) Atoms inside the unit cell (Cartesian axes): site n. atom mass positions (alat units) 1 H 1.0078 tau( 1) = ( 0.31374 0.39520 0.58229 ) 2 C 12.0107 tau( 2) = ( 0.31396 0.41506 0.51261 ) 3 C 12.0107 tau( 3) = ( 0.30485 0.50347 0.48015 ) 4 H 1.0078 tau( 4) = ( 0.30303 0.56360 0.52047 ) 5 C 12.0107 tau( 5) = ( 0.31392 0.49991 0.38607 ) 6 H 1.0078 tau( 6) = ( 0.31360 0.55681 0.34122 ) 7 C 12.0107 tau( 7) = ( 0.31730 0.40768 0.35886 ) 8 H 1.0078 tau( 8) = ( 0.31841 0.38387 0.29049 ) 9 C 12.0107 tau( 9) = ( 0.31723 0.35485 0.43765 ) 10 H 1.0078 tau( 10) = ( 0.31843 0.28257 0.44159 ) 11 Fe 55.8450 tau( 11) = ( 0.43335 0.43329 0.43329 ) 12 C 12.0107 tau( 12) = ( 0.54930 0.51184 0.42853 ) 13 H 1.0078 tau( 13) = ( 0.54798 0.58410 0.42412 ) 14 C 12.0107 tau( 14) = ( 0.54939 0.45952 0.50765 ) 15 H 1.0078 tau( 15) = ( 0.54815 0.48376 0.57587 ) 16 C 12.0107 tau( 16) = ( 0.55290 0.36714 0.48104 ) 17 H 1.0078 tau( 17) = ( 0.55330 0.31053 0.52626 ) 18 C 12.0107 tau( 18) = ( 0.56197 0.36297 0.38698 ) 19 H 1.0078 tau( 19) = ( 0.56393 0.30258 0.34707 ) 20 C 12.0107 tau( 20) = ( 0.55270 0.45115 0.35393 ) 21 H 1.0078 tau( 21) = ( 0.55295 0.47056 0.28413 ) List of 13 atoms which will be perturbed (one at a time): 1 H 1.0078 tau( 1) = ( 0.31374 0.39520 0.58229 ) 2 C 12.0107 tau( 2) = ( 0.31396 0.41506 0.51261 ) 3 C 12.0107 tau( 3) = ( 0.30485 0.50347 0.48015 ) 4 H 1.0078 tau( 4) = ( 0.30303 0.56360 0.52047 ) 5 C 12.0107 tau( 5) = ( 0.31392 0.49991 0.38607 ) 7 C 12.0107 tau( 7) = ( 0.31730 0.40768 0.35886 ) 8 H 1.0078 tau( 8) = ( 0.31841 0.38387 0.29049 ) 9 C 12.0107 tau( 9) = ( 0.31723 0.35485 0.43765 ) 11 Fe 55.8450 tau(11) = ( 0.43335 0.43329 0.43329 ) 12 C 12.0107 tau(12) = ( 0.54930 0.51184 0.42853 ) 16 C 12.0107 tau(16) = ( 0.55290 0.36714 0.48104 ) 17 H 1.0078 tau(17) = ( 0.55330 0.31053 0.52626 ) 20 C 12.0107 tau(20) = ( 0.55270 0.45115 0.35393 ) ===================================================================== PERTURBED ATOM # 1 site n. atom mass positions (alat units) 1 H 1.0078 tau( 1) = ( 0.31374 0.39520 0.58229 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1m23.82s CPU 1m49.82s WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 1 q point # 1 iter # 1 chi: 1 -0.0574048437 chi: 2 0.0321543951 chi: 3 0.0002504228 chi: 4 0.0003589434 chi: 5 0.0008150801 chi: 6 0.0001204193 chi: 7 0.0007362561 chi: 8 0.0000956609 chi: 9 0.0002668375 chi: 10 0.0002941783 chi: 11 0.0004759976 chi: 12 0.0000323073 chi: 13 -0.0000008305 chi: 14 0.0000365402 chi: 15 -0.0000143268 chi: 16 0.0000584882 chi: 17 -0.0000093044 chi: 18 0.0000092064 chi: 19 -0.0000005980 chi: 20 -0.0000054538 chi: 21 -0.0000025257 Average number of iter. to solve lin. system: 58.7 Total CPU time : 4210.1 s atom # 1 q point # 1 iter # 2 chi: 1 -0.0495113881 residue: 0.0078934556 chi: 2 0.0164943612 residue: 0.0156600340 chi: 3 0.0022760495 residue: 0.0020256267 chi: 4 0.0017344578 residue: 0.0013755144 chi: 5 0.0007089184 residue: 0.0001061617 chi: 6 0.0009887531 residue: 0.0008683337 chi: 7 0.0010021480 residue: 0.0002658919 chi: 8 0.0009658082 residue: 0.0008701472 chi: 9 0.0015277382 residue: 0.0012609008 chi: 10 0.0016400836 residue: 0.0013459053 chi: 11 -0.0005749676 residue: 0.0010509652 chi: 12 0.0009586279 residue: 0.0009263206 chi: 13 0.0001000745 residue: 0.0001009050 chi: 14 0.0011954134 residue: 0.0011588732 chi: 15 0.0002641782 residue: 0.0002785051 chi: 16 0.0015843392 residue: 0.0015258509 chi: 17 0.0002449244 residue: 0.0002542288 chi: 18 0.0007302572 residue: 0.0007210508 chi: 19 0.0000871996 residue: 0.0000877976 chi: 20 0.0012225743 residue: 0.0012280281 chi: 21 0.0000887665 residue: 0.0000912922 Average number of iter. to solve lin. system: 28.5 Total CPU time : 6589.4 s atom # 1 q point # 1 iter # 3 chi: 1 -0.0458187317 residue: 0.0036926564 chi: 2 0.0140825251 residue: 0.0024118361 chi: 3 0.0028117381 residue: 0.0005356886 chi: 4 0.0017736520 residue: 0.0000391942 chi: 5 -0.0001714981 residue: 0.0008804165 chi: 6 0.0009195511 residue: 0.0000692019 chi: 7 0.0000152828 residue: 0.0009868652 chi: 8 0.0009181067 residue: 0.0000477014 chi: 9 0.0023565870 residue: 0.0008288488 chi: 10 0.0016281927 residue: 0.0000118909 chi: 11 0.0029464627 residue: 0.0035214303 chi: 12 0.0002312397 residue: 0.0007273882 chi: 13 0.0003296988 residue: 0.0002296243 chi: 14 0.0008925710 residue: 0.0003028424 chi: 15 0.0006839865 residue: 0.0004198083 chi: 16 0.0009002646 residue: 0.0006840746 chi: 17 0.0006798255 residue: 0.0004349010 chi: 18 0.0001674220 residue: 0.0005628352 chi: 19 0.0003392409 residue: 0.0002520413 chi: 20 0.0000998170 residue: 0.0011227573 chi: 21 0.0003348618 residue: 0.0002460953 Average number of iter. to solve lin. system: 26.5 Total CPU time : 8848.5 s atom # 1 q point # 1 iter # 4 chi: 1 -0.0430785569 residue: 0.0027401748 chi: 2 0.0150378657 residue: 0.0009553406 chi: 3 0.0034820411 residue: 0.0006703030 chi: 4 0.0016905801 residue: 0.0000830719 chi: 5 0.0012017426 residue: 0.0013732406 chi: 6 0.0007239504 residue: 0.0001956007 chi: 7 0.0010736928 residue: 0.0010584100 chi: 8 0.0007565930 residue: 0.0001615137 chi: 9 0.0031848005 residue: 0.0008282135 chi: 10 0.0016102468 residue: 0.0000179459 chi: 11 -0.0097118101 residue: 0.0126582729 chi: 12 0.0012630022 residue: 0.0010317625 chi: 13 0.0002979459 residue: 0.0000317529 chi: 14 0.0015978739 residue: 0.0007053029 chi: 15 0.0008261543 residue: 0.0001421678 chi: 16 0.0019766250 residue: 0.0010763604 chi: 17 0.0007705948 residue: 0.0000907694 chi: 18 0.0010623009 residue: 0.0008948789 chi: 19 0.0002815230 residue: 0.0000577179 chi: 20 0.0016386103 residue: 0.0015387933 chi: 21 0.0002517254 residue: 0.0000831364 Average number of iter. to solve lin. system: 28.0 Total CPU time : 11140.3 s atom # 1 q point # 1 iter # 5 chi: 1 -0.0433362607 residue: 0.0002577037 chi: 2 0.0139071319 residue: 0.0011307337 chi: 3 0.0024714864 residue: 0.0010105547 chi: 4 0.0016398200 residue: 0.0000507601 chi: 5 -0.0001453425 residue: 0.0013470851 chi: 6 0.0006848043 residue: 0.0000391461 chi: 7 0.0000887301 residue: 0.0009849627 chi: 8 0.0006913110 residue: 0.0000652820 chi: 9 0.0020038741 residue: 0.0011809264 chi: 10 0.0015287946 residue: 0.0000814522 chi: 11 0.0031864526 residue: 0.0128982627 chi: 12 0.0002540426 residue: 0.0010089595 chi: 13 0.0002070117 residue: 0.0000909343 chi: 14 0.0005723960 residue: 0.0010254779 chi: 15 0.0007009653 residue: 0.0001251890 chi: 16 0.0006369190 residue: 0.0013397060 chi: 17 0.0006681049 residue: 0.0001024900 chi: 18 0.0001747159 residue: 0.0008875850 chi: 19 0.0002296017 residue: 0.0000519212 chi: 20 0.0002839120 residue: 0.0013546983 chi: 21 0.0001916935 residue: 0.0000600319 Average number of iter. to solve lin. system: 27.1 Total CPU time : 13471.6 s atom # 1 q point # 1 iter # 6 chi: 1 -0.0436595093 residue: 0.0003232487 chi: 2 0.0142213602 residue: 0.0003142283 chi: 3 0.0025977496 residue: 0.0001262632 chi: 4 0.0016125909 residue: 0.0000272291 chi: 5 0.0000098002 residue: 0.0001551428 chi: 6 0.0007135547 residue: 0.0000287504 chi: 7 0.0001951483 residue: 0.0001064182 chi: 8 0.0007221622 residue: 0.0000308512 chi: 9 0.0021306798 residue: 0.0001268057 chi: 10 0.0015067922 residue: 0.0000220024 chi: 11 0.0017315702 residue: 0.0014548824 chi: 12 0.0003550330 residue: 0.0001009904 chi: 13 0.0002154086 residue: 0.0000083970 chi: 14 0.0007833183 residue: 0.0002109222 chi: 15 0.0006481420 residue: 0.0000528233 chi: 16 0.0008857978 residue: 0.0002488788 chi: 17 0.0006180991 residue: 0.0000500057 chi: 18 0.0002642041 residue: 0.0000894882 chi: 19 0.0002306928 residue: 0.0000010910 chi: 20 0.0003682107 residue: 0.0000842987 chi: 21 0.0002140993 residue: 0.0000224058 Average number of iter. to solve lin. system: 27.2 Total CPU time : 15767.2 s atom # 1 q point # 1 iter # 7 chi: 1 -0.0440556725 residue: 0.0003961632 chi: 2 0.0143978477 residue: 0.0001764875 chi: 3 0.0026373257 residue: 0.0000395761 chi: 4 0.0016151653 residue: 0.0000025744 chi: 5 0.0001353317 residue: 0.0001255315 chi: 6 0.0007575343 residue: 0.0000439796 chi: 7 0.0003028787 residue: 0.0001077304 chi: 8 0.0007637655 residue: 0.0000416033 chi: 9 0.0021738845 residue: 0.0000432048 chi: 10 0.0015080115 residue: 0.0000012193 chi: 11 0.0008690713 residue: 0.0008624988 chi: 12 0.0004550926 residue: 0.0001000596 chi: 13 0.0002237799 residue: 0.0000083713 chi: 14 0.0008674273 residue: 0.0000841090 chi: 15 0.0006142356 residue: 0.0000339064 chi: 16 0.0009974349 residue: 0.0001116371 chi: 17 0.0005887918 residue: 0.0000293073 chi: 18 0.0003501675 residue: 0.0000859634 chi: 19 0.0002335516 residue: 0.0000028589 chi: 20 0.0004957302 residue: 0.0001275196 chi: 21 0.0002227875 residue: 0.0000086882 Average number of iter. to solve lin. system: 28.0 Total CPU time : 18144.1 s atom # 1 q point # 1 iter # 8 chi: 1 -0.0440350969 residue: 0.0000205756 chi: 2 0.0144723013 residue: 0.0000744536 chi: 3 0.0026780357 residue: 0.0000407100 chi: 4 0.0016222180 residue: 0.0000070527 chi: 5 0.0001911693 residue: 0.0000558376 chi: 6 0.0007548634 residue: 0.0000026710 chi: 7 0.0003422953 residue: 0.0000394166 chi: 8 0.0007623766 residue: 0.0000013889 chi: 9 0.0022193863 residue: 0.0000455018 chi: 10 0.0015171394 residue: 0.0000091279 chi: 11 0.0002756792 residue: 0.0005933921 chi: 12 0.0004968005 residue: 0.0000417079 chi: 13 0.0002269879 residue: 0.0000032080 chi: 14 0.0009165575 residue: 0.0000491302 chi: 15 0.0006264945 residue: 0.0000122589 chi: 16 0.0010635676 residue: 0.0000661327 chi: 17 0.0005986958 residue: 0.0000099040 chi: 18 0.0003852020 residue: 0.0000350345 chi: 19 0.0002351711 residue: 0.0000016195 chi: 20 0.0005548552 residue: 0.0000591249 chi: 21 0.0002220361 residue: 0.0000007514 Average number of iter. to solve lin. system: 28.0 Total CPU time : 20413.5 s atom # 1 q point # 1 iter # 9 chi: 1 -0.0440402017 residue: 0.0000051048 chi: 2 0.0144692270 residue: 0.0000030744 chi: 3 0.0026741860 residue: 0.0000038497 chi: 4 0.0016241183 residue: 0.0000019003 chi: 5 0.0001912699 residue: 0.0000001005 chi: 6 0.0007523588 residue: 0.0000025045 chi: 7 0.0003432667 residue: 0.0000009714 chi: 8 0.0007598416 residue: 0.0000025350 chi: 9 0.0022141739 residue: 0.0000052124 chi: 10 0.0015191229 residue: 0.0000019835 chi: 11 0.0003036840 residue: 0.0000280048 chi: 12 0.0004966504 residue: 0.0000001500 chi: 13 0.0002255370 residue: 0.0000014509 chi: 14 0.0009107977 residue: 0.0000057598 chi: 15 0.0006287524 residue: 0.0000022579 chi: 16 0.0010591438 residue: 0.0000044238 chi: 17 0.0006004618 residue: 0.0000017660 chi: 18 0.0003848846 residue: 0.0000003174 chi: 19 0.0002338400 residue: 0.0000013311 chi: 20 0.0005550849 residue: 0.0000002297 chi: 21 0.0002196022 residue: 0.0000024339 Average number of iter. to solve lin. system: 29.0 Total CPU time : 22593.4 s atom # 1 q point # 1 iter # 10 chi: 1 -0.0440443641 residue: 0.0000041625 chi: 2 0.0144651159 residue: 0.0000041111 chi: 3 0.0026728198 residue: 0.0000013662 chi: 4 0.0016242402 residue: 0.0000001220 chi: 5 0.0001875050 residue: 0.0000037648 chi: 6 0.0007519753 residue: 0.0000003835 chi: 7 0.0003401666 residue: 0.0000031001 chi: 8 0.0007594434 residue: 0.0000003982 chi: 9 0.0022124013 residue: 0.0000017727 chi: 10 0.0015191836 residue: 0.0000000607 chi: 11 0.0003391365 residue: 0.0000354525 chi: 12 0.0004942529 residue: 0.0000023975 chi: 13 0.0002250631 residue: 0.0000004738 chi: 14 0.0009081778 residue: 0.0000026199 chi: 15 0.0006286769 residue: 0.0000000754 chi: 16 0.0010560025 residue: 0.0000031412 chi: 17 0.0006004094 residue: 0.0000000524 chi: 18 0.0003827321 residue: 0.0000021524 chi: 19 0.0002335196 residue: 0.0000003205 chi: 20 0.0005508243 residue: 0.0000042606 chi: 21 0.0002193254 residue: 0.0000002769 Average number of iter. to solve lin. system: 29.0 Total CPU time : 24858.1 s atom # 1 q point # 1 iter # 11 chi: 1 -0.0440483812 residue: 0.0000040171 chi: 2 0.0144643684 residue: 0.0000007475 chi: 3 0.0026736586 residue: 0.0000008388 chi: 4 0.0016244231 residue: 0.0000001828 chi: 5 0.0001877604 residue: 0.0000002553 chi: 6 0.0007522419 residue: 0.0000002666 chi: 7 0.0003399984 residue: 0.0000001682 chi: 8 0.0007597481 residue: 0.0000003047 chi: 9 0.0022133227 residue: 0.0000009214 chi: 10 0.0015193945 residue: 0.0000002110 chi: 11 0.0003394754 residue: 0.0000003389 chi: 12 0.0004946050 residue: 0.0000003521 chi: 13 0.0002251364 residue: 0.0000000733 chi: 14 0.0009082199 residue: 0.0000000420 chi: 15 0.0006286323 residue: 0.0000000447 chi: 16 0.0010563197 residue: 0.0000003171 chi: 17 0.0006004286 residue: 0.0000000192 chi: 18 0.0003829133 residue: 0.0000001811 chi: 19 0.0002336396 residue: 0.0000001201 chi: 20 0.0005504708 residue: 0.0000003536 chi: 21 0.0002195969 residue: 0.0000002716 Average number of iter. to solve lin. system: 30.0 Total CPU time : 27167.5 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 2 site n. atom mass positions (alat units) 2 C 12.0107 tau( 2) = ( 0.31396 0.41506 0.51261 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 7h19m CPU 7h36m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 2 q point # 1 iter # 1 chi: 1 0.0321491453 chi: 2 -0.2222904729 chi: 3 0.0595403203 chi: 4 0.0002122542 chi: 5 0.0003543947 chi: 6 0.0008184955 chi: 7 0.0021568957 chi: 8 0.0009075195 chi: 9 0.0445673944 chi: 10 0.0002339827 chi: 11 0.0390358130 chi: 12 0.0042996982 chi: 13 0.0000097957 chi: 14 0.0026734397 chi: 15 0.0000690444 chi: 16 0.0045967235 chi: 17 0.0000579045 chi: 18 0.0004113743 chi: 19 -0.0000040197 chi: 20 0.0053067522 chi: 21 -0.0000053079 Average number of iter. to solve lin. system: 62.0 Total CPU time : 31695.0 s atom # 2 q point # 1 iter # 2 chi: 1 0.0164940169 residue: 0.0156551284 chi: 2 -0.1291011417 residue: 0.0931893312 chi: 3 0.0353382622 residue: 0.0242020581 chi: 4 0.0017867698 residue: 0.0015745156 chi: 5 0.0026885870 residue: 0.0023341924 chi: 6 0.0006939544 residue: 0.0001245411 chi: 7 0.0025556929 residue: 0.0003987972 chi: 8 0.0007985556 residue: 0.0001089639 chi: 9 0.0326368891 residue: 0.0119305052 chi: 10 0.0012000899 residue: 0.0009661072 chi: 11 -0.0351171557 residue: 0.0741529687 chi: 12 0.0040729391 residue: 0.0002267590 chi: 13 0.0012613606 residue: 0.0012515649 chi: 14 0.0077200996 residue: 0.0050466599 chi: 15 0.0015969102 residue: 0.0015278659 chi: 16 0.0090647904 residue: 0.0044680669 chi: 17 0.0015857363 residue: 0.0015278319 chi: 18 0.0034665422 residue: 0.0030551679 chi: 19 0.0009705586 residue: 0.0009745783 chi: 20 0.0054341368 residue: 0.0001273846 chi: 21 0.0012258124 residue: 0.0012311203 Average number of iter. to solve lin. system: 31.5 Total CPU time : 34026.9 s atom # 2 q point # 1 iter # 3 chi: 1 0.0154801429 residue: 0.0010138740 chi: 2 -0.1323035261 residue: 0.0032023844 chi: 3 0.0271908466 residue: 0.0081474156 chi: 4 0.0020729045 residue: 0.0002861346 chi: 5 -0.0035106155 residue: 0.0061992026 chi: 6 0.0003279047 residue: 0.0003660497 chi: 7 -0.0018983625 residue: 0.0044540554 chi: 8 0.0003571377 residue: 0.0004414179 chi: 9 0.0230244032 residue: 0.0096124860 chi: 10 0.0014539280 residue: 0.0002538380 chi: 11 0.0360962603 residue: 0.0712134160 chi: 12 -0.0009806255 residue: 0.0050535647 chi: 13 0.0006926424 residue: 0.0005687182 chi: 14 0.0011005362 residue: 0.0066195635 chi: 15 0.0012092075 residue: 0.0003877027 chi: 16 0.0007228333 residue: 0.0083419571 chi: 17 0.0012975860 residue: 0.0002881504 chi: 18 -0.0013510935 residue: 0.0048176357 chi: 19 0.0006920661 residue: 0.0002784925 chi: 20 -0.0012174646 residue: 0.0066516014 chi: 21 0.0007516006 residue: 0.0004742118 Average number of iter. to solve lin. system: 27.5 Total CPU time : 36098.8 s atom # 2 q point # 1 iter # 4 chi: 1 0.0146931599 residue: 0.0007869829 chi: 2 -0.1222423999 residue: 0.0100611262 chi: 3 0.0278412806 residue: 0.0006504340 chi: 4 0.0024293020 residue: 0.0003563976 chi: 5 0.0032923157 residue: 0.0068029312 chi: 6 0.0002385633 residue: 0.0000893414 chi: 7 0.0033924143 residue: 0.0052907768 chi: 8 0.0004162480 residue: 0.0000591103 chi: 9 0.0235165909 residue: 0.0004921878 chi: 10 0.0021436249 residue: 0.0006896970 chi: 11 -0.0141260987 residue: 0.0502223591 chi: 12 0.0036409981 residue: 0.0046216236 chi: 13 0.0006464258 residue: 0.0000462166 chi: 14 0.0045051448 residue: 0.0034046086 chi: 15 0.0012715778 residue: 0.0000623703 chi: 16 0.0057265567 residue: 0.0050037234 chi: 17 0.0012252466 residue: 0.0000723394 chi: 18 0.0023374239 residue: 0.0036885174 chi: 19 0.0005460877 residue: 0.0001459784 chi: 20 0.0050626784 residue: 0.0062801430 chi: 21 0.0005934879 residue: 0.0001581127 Average number of iter. to solve lin. system: 29.0 Total CPU time : 38254.6 s atom # 2 q point # 1 iter # 5 chi: 1 0.0141114418 residue: 0.0005817181 chi: 2 -0.1230209434 residue: 0.0007785435 chi: 3 0.0253029647 residue: 0.0025383159 chi: 4 0.0023752632 residue: 0.0000540388 chi: 5 0.0005621030 residue: 0.0027302127 chi: 6 0.0001146613 residue: 0.0001239020 chi: 7 0.0012466278 residue: 0.0021457865 chi: 8 0.0002451103 residue: 0.0001711376 chi: 9 0.0206847393 residue: 0.0028318516 chi: 10 0.0020623797 residue: 0.0000812453 chi: 11 0.0129882796 residue: 0.0271143783 chi: 12 0.0013015690 residue: 0.0023394291 chi: 13 0.0004753830 residue: 0.0001710428 chi: 14 0.0024101588 residue: 0.0020949860 chi: 15 0.0009691847 residue: 0.0003023931 chi: 16 0.0030955219 residue: 0.0026310348 chi: 17 0.0009451923 residue: 0.0002800542 chi: 18 0.0003084092 residue: 0.0020290146 chi: 19 0.0004516403 residue: 0.0000944474 chi: 20 0.0017356326 residue: 0.0033270458 chi: 21 0.0005251944 residue: 0.0000682935 Average number of iter. to solve lin. system: 27.8 Total CPU time : 40375.6 s atom # 2 q point # 1 iter # 6 chi: 1 0.0144035503 residue: 0.0002921085 chi: 2 -0.1244008175 residue: 0.0013798742 chi: 3 0.0262614408 residue: 0.0009584761 chi: 4 0.0022648421 residue: 0.0001104211 chi: 5 0.0004157658 residue: 0.0001463372 chi: 6 0.0001640867 residue: 0.0000494253 chi: 7 0.0011069368 residue: 0.0001396910 chi: 8 0.0002737753 residue: 0.0000286650 chi: 9 0.0217944849 residue: 0.0011097456 chi: 10 0.0019120064 residue: 0.0001503733 chi: 11 0.0117675945 residue: 0.0012206850 chi: 12 0.0013927789 residue: 0.0000912100 chi: 13 0.0005237929 residue: 0.0000484100 chi: 14 0.0025099350 residue: 0.0000997762 chi: 15 0.0010263025 residue: 0.0000571178 chi: 16 0.0031098420 residue: 0.0000143201 chi: 17 0.0010233803 residue: 0.0000781880 chi: 18 0.0003943387 residue: 0.0000859294 chi: 19 0.0004903069 residue: 0.0000386666 chi: 20 0.0018870319 residue: 0.0001513993 chi: 21 0.0005493815 residue: 0.0000241871 Average number of iter. to solve lin. system: 28.5 Total CPU time : 42505.7 s atom # 2 q point # 1 iter # 7 chi: 1 0.0144666323 residue: 0.0000630820 chi: 2 -0.1242584412 residue: 0.0001423764 chi: 3 0.0264320293 residue: 0.0001705885 chi: 4 0.0022692405 residue: 0.0000043984 chi: 5 0.0006102192 residue: 0.0001944535 chi: 6 0.0001827139 residue: 0.0000186273 chi: 7 0.0012503961 residue: 0.0001434593 chi: 8 0.0002949954 residue: 0.0000212201 chi: 9 0.0220015267 residue: 0.0002070418 chi: 10 0.0019182564 residue: 0.0000062501 chi: 11 0.0094676338 residue: 0.0022999608 chi: 12 0.0015728345 residue: 0.0001800556 chi: 13 0.0005413002 residue: 0.0000175073 chi: 14 0.0027129482 residue: 0.0002030132 chi: 15 0.0010605246 residue: 0.0000342221 chi: 16 0.0033719425 residue: 0.0002621005 chi: 17 0.0010542390 residue: 0.0000308587 chi: 18 0.0005696902 residue: 0.0001753516 chi: 19 0.0004966051 residue: 0.0000062981 chi: 20 0.0021398688 residue: 0.0002528369 chi: 21 0.0005535463 residue: 0.0000041648 Average number of iter. to solve lin. system: 28.0 Total CPU time : 44636.1 s atom # 2 q point # 1 iter # 8 chi: 1 0.0144672069 residue: 0.0000005746 chi: 2 -0.1241765766 residue: 0.0000818646 chi: 3 0.0263962412 residue: 0.0000357881 chi: 4 0.0022772322 residue: 0.0000079916 chi: 5 0.0006978260 residue: 0.0000876067 chi: 6 0.0001792165 residue: 0.0000034974 chi: 7 0.0013121107 residue: 0.0000617147 chi: 8 0.0002950199 residue: 0.0000000246 chi: 9 0.0219513305 residue: 0.0000501963 chi: 10 0.0019317951 residue: 0.0000135387 chi: 11 0.0090657503 residue: 0.0004018835 chi: 12 0.0016275723 residue: 0.0000547378 chi: 13 0.0005389134 residue: 0.0000023868 chi: 14 0.0027237246 residue: 0.0000107764 chi: 15 0.0010657391 residue: 0.0000052145 chi: 16 0.0034186377 residue: 0.0000466952 chi: 17 0.0010569061 residue: 0.0000026671 chi: 18 0.0006058895 residue: 0.0000361992 chi: 19 0.0004949426 residue: 0.0000016625 chi: 20 0.0021935970 residue: 0.0000537282 chi: 21 0.0005502832 residue: 0.0000032632 Average number of iter. to solve lin. system: 29.5 Total CPU time : 46805.7 s atom # 2 q point # 1 iter # 9 chi: 1 0.0144646927 residue: 0.0000025142 chi: 2 -0.1241803787 residue: 0.0000038021 chi: 3 0.0264087610 residue: 0.0000125198 chi: 4 0.0022768255 residue: 0.0000004067 chi: 5 0.0007064584 residue: 0.0000086324 chi: 6 0.0001800747 residue: 0.0000008583 chi: 7 0.0013119192 residue: 0.0000001916 chi: 8 0.0002958625 residue: 0.0000008426 chi: 9 0.0219686187 residue: 0.0000172882 chi: 10 0.0019313816 residue: 0.0000004135 chi: 11 0.0090018343 residue: 0.0000639160 chi: 12 0.0016317315 residue: 0.0000041592 chi: 13 0.0005399031 residue: 0.0000009897 chi: 14 0.0027318204 residue: 0.0000080958 chi: 15 0.0010632647 residue: 0.0000024743 chi: 16 0.0034355541 residue: 0.0000169164 chi: 17 0.0010549814 residue: 0.0000019247 chi: 18 0.0006074794 residue: 0.0000015899 chi: 19 0.0004961064 residue: 0.0000011638 chi: 20 0.0021877737 residue: 0.0000058233 chi: 21 0.0005521533 residue: 0.0000018701 Average number of iter. to solve lin. system: 29.5 Total CPU time : 48846.9 s atom # 2 q point # 1 iter # 10 chi: 1 0.0144625082 residue: 0.0000021845 chi: 2 -0.1242040101 residue: 0.0000236314 chi: 3 0.0264051932 residue: 0.0000035678 chi: 4 0.0022770646 residue: 0.0000002391 chi: 5 0.0006997973 residue: 0.0000066611 chi: 6 0.0001798536 residue: 0.0000002211 chi: 7 0.0013023876 residue: 0.0000095316 chi: 8 0.0002949394 residue: 0.0000009232 chi: 9 0.0219650825 residue: 0.0000035362 chi: 10 0.0019312015 residue: 0.0000001801 chi: 11 0.0091124375 residue: 0.0001106032 chi: 12 0.0016237652 residue: 0.0000079664 chi: 13 0.0005398668 residue: 0.0000000362 chi: 14 0.0027215248 residue: 0.0000102956 chi: 15 0.0010617471 residue: 0.0000015177 chi: 16 0.0034257142 residue: 0.0000098400 chi: 17 0.0010544805 residue: 0.0000005009 chi: 18 0.0005986327 residue: 0.0000088466 chi: 19 0.0004963880 residue: 0.0000002816 chi: 20 0.0021710826 residue: 0.0000166911 chi: 21 0.0005518824 residue: 0.0000002709 Average number of iter. to solve lin. system: 29.5 Total CPU time : 50830.1 s atom # 2 q point # 1 iter # 11 chi: 1 0.0144640783 residue: 0.0000015700 chi: 2 -0.1242154837 residue: 0.0000114736 chi: 3 0.0264061721 residue: 0.0000009789 chi: 4 0.0022778969 residue: 0.0000008323 chi: 5 0.0007047190 residue: 0.0000049217 chi: 6 0.0001803358 residue: 0.0000004821 chi: 7 0.0013014997 residue: 0.0000008879 chi: 8 0.0002948798 residue: 0.0000000596 chi: 9 0.0219670680 residue: 0.0000019855 chi: 10 0.0019318082 residue: 0.0000006067 chi: 11 0.0091004218 residue: 0.0000120157 chi: 12 0.0016260872 residue: 0.0000023220 chi: 13 0.0005403617 residue: 0.0000004949 chi: 14 0.0027211650 residue: 0.0000003598 chi: 15 0.0010630488 residue: 0.0000013017 chi: 16 0.0034311482 residue: 0.0000054340 chi: 17 0.0010560721 residue: 0.0000015916 chi: 18 0.0006001689 residue: 0.0000015361 chi: 19 0.0004963782 residue: 0.0000000098 chi: 20 0.0021680704 residue: 0.0000030122 chi: 21 0.0005512427 residue: 0.0000006396 Average number of iter. to solve lin. system: 30.5 Total CPU time : 52862.5 s atom # 2 q point # 1 iter # 12 chi: 1 0.0144637064 residue: 0.0000003719 chi: 2 -0.1242169527 residue: 0.0000014689 chi: 3 0.0264045481 residue: 0.0000016240 chi: 4 0.0022780683 residue: 0.0000001714 chi: 5 0.0007077331 residue: 0.0000030141 chi: 6 0.0001803984 residue: 0.0000000627 chi: 7 0.0013011807 residue: 0.0000003190 chi: 8 0.0002948694 residue: 0.0000000104 chi: 9 0.0219656207 residue: 0.0000014472 chi: 10 0.0019320594 residue: 0.0000002513 chi: 11 0.0091013918 residue: 0.0000009700 chi: 12 0.0016272365 residue: 0.0000011494 chi: 13 0.0005401599 residue: 0.0000002019 chi: 14 0.0027201687 residue: 0.0000009964 chi: 15 0.0010631440 residue: 0.0000000952 chi: 16 0.0034342172 residue: 0.0000030690 chi: 17 0.0010561722 residue: 0.0000001001 chi: 18 0.0006002196 residue: 0.0000000507 chi: 19 0.0004962162 residue: 0.0000001619 chi: 20 0.0021650871 residue: 0.0000029834 chi: 21 0.0005509794 residue: 0.0000002633 Average number of iter. to solve lin. system: 29.5 Total CPU time : 54879.3 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 3 site n. atom mass positions (alat units) 3 C 12.0107 tau( 3) = ( 0.30485 0.50347 0.48015 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 14h42m CPU 15h16m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 3 q point # 1 iter # 1 chi: 1 0.0002503389 chi: 2 0.0595407895 chi: 3 -0.2302464939 chi: 4 0.0319557501 chi: 5 0.0601854393 chi: 6 0.0002496298 chi: 7 0.0116576942 chi: 8 0.0007409760 chi: 9 0.0119164266 chi: 10 0.0007422333 chi: 11 0.0216347143 chi: 12 0.0010187104 chi: 13 0.0000025119 chi: 14 0.0009358428 chi: 15 0.0000019612 chi: 16 0.0004130634 chi: 17 0.0000094970 chi: 18 0.0048205079 chi: 19 0.0000453284 chi: 20 0.0004132803 chi: 21 0.0000093413 Average number of iter. to solve lin. system: 60.0 Total CPU time : 58781.1 s atom # 3 q point # 1 iter # 2 chi: 1 0.0022763863 residue: 0.0020260474 chi: 2 0.0353376210 residue: 0.0242031685 chi: 3 -0.1304009648 residue: 0.0998455291 chi: 4 0.0162699545 residue: 0.0156857956 chi: 5 0.0354188225 residue: 0.0247666168 chi: 6 0.0023187310 residue: 0.0020691012 chi: 7 0.0033218582 residue: 0.0083358360 chi: 8 0.0017613542 residue: 0.0010203782 chi: 9 0.0033812387 residue: 0.0085351879 chi: 10 0.0017824459 residue: 0.0010402126 chi: 11 -0.0241644617 residue: 0.0457991760 chi: 12 0.0053259013 residue: 0.0043071909 chi: 13 0.0011654449 residue: 0.0011629330 chi: 14 0.0053638491 residue: 0.0044280063 chi: 15 0.0011677492 residue: 0.0011657880 chi: 16 0.0034853257 residue: 0.0030722622 chi: 17 0.0007321246 residue: 0.0007226276 chi: 18 0.0016582009 residue: 0.0031623070 chi: 19 0.0008104961 residue: 0.0007651677 chi: 20 0.0034619209 residue: 0.0030486405 chi: 21 0.0007285964 residue: 0.0007192552 Average number of iter. to solve lin. system: 26.5 Total CPU time : 60618.0 s atom # 3 q point # 1 iter # 3 chi: 1 0.0029174110 residue: 0.0006410246 chi: 2 0.0120920240 residue: 0.0232455969 chi: 3 -0.1305885532 residue: 0.0001875884 chi: 4 0.0142891452 residue: 0.0019808093 chi: 5 0.0123749048 residue: 0.0230439177 chi: 6 0.0029336567 residue: 0.0006149257 chi: 7 -0.0020929192 residue: 0.0054147774 chi: 8 -0.0000727804 residue: 0.0018341346 chi: 9 -0.0018923295 residue: 0.0052735682 chi: 10 -0.0000512924 residue: 0.0018337383 chi: 11 0.1081047578 residue: 0.1322692195 chi: 12 -0.0076042169 residue: 0.0129301182 chi: 13 0.0005558196 residue: 0.0006096254 chi: 14 -0.0076738910 residue: 0.0130377401 chi: 15 0.0005704616 residue: 0.0005972876 chi: 16 -0.0102438256 residue: 0.0137291512 chi: 17 0.0000660506 residue: 0.0006660740 chi: 18 -0.0040014076 residue: 0.0056596085 chi: 19 -0.0000011112 residue: 0.0008116073 chi: 20 -0.0102715861 residue: 0.0137335069 chi: 21 0.0000491495 residue: 0.0006794469 Average number of iter. to solve lin. system: 26.8 Total CPU time : 62539.3 s atom # 3 q point # 1 iter # 4 chi: 1 0.0031554810 residue: 0.0002380700 chi: 2 0.0251830946 residue: 0.0130910705 chi: 3 -0.1210263288 residue: 0.0095622244 chi: 4 0.0142060553 residue: 0.0000830898 chi: 5 0.0254082743 residue: 0.0130333696 chi: 6 0.0031697493 residue: 0.0002360926 chi: 7 0.0079157151 residue: 0.0100086343 chi: 8 0.0003586859 residue: 0.0004314663 chi: 9 0.0079882963 residue: 0.0098806258 chi: 10 0.0003803497 residue: 0.0004316421 chi: 11 -0.0142033413 residue: 0.1223080991 chi: 12 0.0024679488 residue: 0.0100721657 chi: 13 0.0009631433 residue: 0.0004073237 chi: 14 0.0024359441 residue: 0.0101098351 chi: 15 0.0009702978 residue: 0.0003998362 chi: 16 0.0029402875 residue: 0.0131841130 chi: 17 0.0003171396 residue: 0.0002510890 chi: 18 0.0042722649 residue: 0.0082736725 chi: 19 0.0001535270 residue: 0.0001546383 chi: 20 0.0029695579 residue: 0.0132411440 chi: 21 0.0003085946 residue: 0.0002594451 Average number of iter. to solve lin. system: 25.5 Total CPU time : 64438.8 s atom # 3 q point # 1 iter # 5 chi: 1 0.0027292886 residue: 0.0004261924 chi: 2 0.0252580836 residue: 0.0000749890 chi: 3 -0.1248321210 residue: 0.0038057923 chi: 4 0.0145629265 residue: 0.0003568712 chi: 5 0.0254433781 residue: 0.0000351037 chi: 6 0.0027527769 residue: 0.0004169724 chi: 7 0.0040629700 residue: 0.0038527450 chi: 8 0.0006097832 residue: 0.0002510973 chi: 9 0.0041724975 residue: 0.0038157988 chi: 10 0.0006295814 residue: 0.0002492317 chi: 11 0.0108724648 residue: 0.0250758060 chi: 12 0.0013604204 residue: 0.0011075284 chi: 13 0.0007610839 residue: 0.0002020594 chi: 14 0.0013509662 residue: 0.0010849779 chi: 15 0.0007667810 residue: 0.0002035168 chi: 16 -0.0000412293 residue: 0.0029815167 chi: 17 0.0003659279 residue: 0.0000487883 chi: 18 0.0009086794 residue: 0.0033635855 chi: 19 0.0003791507 residue: 0.0002256236 chi: 20 -0.0000615740 residue: 0.0030311320 chi: 21 0.0003604895 residue: 0.0000518949 Average number of iter. to solve lin. system: 28.5 Total CPU time : 66471.8 s atom # 3 q point # 1 iter # 6 chi: 1 0.0026509058 residue: 0.0000783828 chi: 2 0.0274426258 residue: 0.0021845422 chi: 3 -0.1253194024 residue: 0.0004872814 chi: 4 0.0148397442 residue: 0.0002768176 chi: 5 0.0276209472 residue: 0.0021775691 chi: 6 0.0026755968 residue: 0.0000771801 chi: 7 0.0045946735 residue: 0.0005317035 chi: 8 0.0007782975 residue: 0.0001685144 chi: 9 0.0046844480 residue: 0.0005119505 chi: 10 0.0007992581 residue: 0.0001696767 chi: 11 -0.0006937440 residue: 0.0115662088 chi: 12 0.0022232684 residue: 0.0008628480 chi: 13 0.0008567825 residue: 0.0000956986 chi: 14 0.0022110761 residue: 0.0008601099 chi: 15 0.0008625418 residue: 0.0000957608 chi: 16 0.0012055277 residue: 0.0012467570 chi: 17 0.0004066546 residue: 0.0000407267 chi: 18 0.0019401783 residue: 0.0010314989 chi: 19 0.0003695900 residue: 0.0000095607 chi: 20 0.0012020569 residue: 0.0012636310 chi: 21 0.0003997621 residue: 0.0000392726 Average number of iter. to solve lin. system: 27.5 Total CPU time : 68472.7 s atom # 3 q point # 1 iter # 7 chi: 1 0.0026636727 residue: 0.0000127669 chi: 2 0.0266342598 residue: 0.0008083660 chi: 3 -0.1251470034 residue: 0.0001723990 chi: 4 0.0147695047 residue: 0.0000702395 chi: 5 0.0268138219 residue: 0.0008071253 chi: 6 0.0026884273 residue: 0.0000128305 chi: 7 0.0043393394 residue: 0.0002553341 chi: 8 0.0007270933 residue: 0.0000512042 chi: 9 0.0044371467 residue: 0.0002473012 chi: 10 0.0007478821 residue: 0.0000513760 chi: 11 0.0037852447 residue: 0.0044789888 chi: 12 0.0018729792 residue: 0.0003502892 chi: 13 0.0008395110 residue: 0.0000172715 chi: 14 0.0018621652 residue: 0.0003489109 chi: 15 0.0008450128 residue: 0.0000175290 chi: 16 0.0007377406 residue: 0.0004677871 chi: 17 0.0003950238 residue: 0.0000116307 chi: 18 0.0015591140 residue: 0.0003810643 chi: 19 0.0003742138 residue: 0.0000046238 chi: 20 0.0007265203 residue: 0.0004755366 chi: 21 0.0003885707 residue: 0.0000111914 Average number of iter. to solve lin. system: 26.4 Total CPU time : 70439.0 s atom # 3 q point # 1 iter # 8 chi: 1 0.0026738487 residue: 0.0000101760 chi: 2 0.0263888010 residue: 0.0002454588 chi: 3 -0.1250895622 residue: 0.0000574412 chi: 4 0.0147374822 residue: 0.0000320225 chi: 5 0.0265719706 residue: 0.0002418513 chi: 6 0.0026980590 residue: 0.0000096317 chi: 7 0.0043388634 residue: 0.0000004761 chi: 8 0.0006996938 residue: 0.0000273995 chi: 9 0.0044384657 residue: 0.0000013190 chi: 10 0.0007204183 residue: 0.0000274638 chi: 11 0.0048317230 residue: 0.0010464783 chi: 12 0.0017809873 residue: 0.0000919919 chi: 13 0.0008255408 residue: 0.0000139702 chi: 14 0.0017682607 residue: 0.0000939045 chi: 15 0.0008312366 residue: 0.0000137762 chi: 16 0.0006295147 residue: 0.0001082259 chi: 17 0.0003866659 residue: 0.0000083579 chi: 18 0.0014992759 residue: 0.0000598382 chi: 19 0.0003671991 residue: 0.0000070147 chi: 20 0.0006181706 residue: 0.0001083498 chi: 21 0.0003801145 residue: 0.0000084561 Average number of iter. to solve lin. system: 27.5 Total CPU time : 72407.7 s atom # 3 q point # 1 iter # 9 chi: 1 0.0026722828 residue: 0.0000015659 chi: 2 0.0264017643 residue: 0.0000129634 chi: 3 -0.1251125512 residue: 0.0000229890 chi: 4 0.0147386865 residue: 0.0000012043 chi: 5 0.0265846663 residue: 0.0000126957 chi: 6 0.0026965597 residue: 0.0000014993 chi: 7 0.0043238839 residue: 0.0000149795 chi: 8 0.0007012326 residue: 0.0000015388 chi: 9 0.0044238147 residue: 0.0000146510 chi: 10 0.0007219247 residue: 0.0000015064 chi: 11 0.0048905885 residue: 0.0000588655 chi: 12 0.0017795420 residue: 0.0000014453 chi: 13 0.0008236072 residue: 0.0000019336 chi: 14 0.0017669337 residue: 0.0000013270 chi: 15 0.0008292746 residue: 0.0000019620 chi: 16 0.0006210482 residue: 0.0000084665 chi: 17 0.0003871246 residue: 0.0000004586 chi: 18 0.0014907680 residue: 0.0000085079 chi: 19 0.0003675993 residue: 0.0000004002 chi: 20 0.0006092328 residue: 0.0000089378 chi: 21 0.0003806073 residue: 0.0000004928 Average number of iter. to solve lin. system: 27.0 Total CPU time : 74493.0 s atom # 3 q point # 1 iter # 10 chi: 1 0.0026729758 residue: 0.0000006930 chi: 2 0.0264109541 residue: 0.0000091898 chi: 3 -0.1251326918 residue: 0.0000201406 chi: 4 0.0147407771 residue: 0.0000020906 chi: 5 0.0265940864 residue: 0.0000094201 chi: 6 0.0026972683 residue: 0.0000007086 chi: 7 0.0043195439 residue: 0.0000043401 chi: 8 0.0007021667 residue: 0.0000009341 chi: 9 0.0044194962 residue: 0.0000043186 chi: 10 0.0007228740 residue: 0.0000009493 chi: 11 0.0048994737 residue: 0.0000088852 chi: 12 0.0017782584 residue: 0.0000012836 chi: 13 0.0008235490 residue: 0.0000000582 chi: 14 0.0017654170 residue: 0.0000015167 chi: 15 0.0008292190 residue: 0.0000000555 chi: 16 0.0006198067 residue: 0.0000012415 chi: 17 0.0003877767 residue: 0.0000006522 chi: 18 0.0014917977 residue: 0.0000010298 chi: 19 0.0003674914 residue: 0.0000001079 chi: 20 0.0006079062 residue: 0.0000013266 chi: 21 0.0003812235 residue: 0.0000006161 Average number of iter. to solve lin. system: 28.0 Total CPU time : 76779.3 s atom # 3 q point # 1 iter # 11 chi: 1 0.0026734407 residue: 0.0000004648 chi: 2 0.0264032038 residue: 0.0000077503 chi: 3 -0.1251334313 residue: 0.0000007395 chi: 4 0.0147403421 residue: 0.0000004349 chi: 5 0.0265864126 residue: 0.0000076738 chi: 6 0.0026977465 residue: 0.0000004782 chi: 7 0.0043169084 residue: 0.0000026355 chi: 8 0.0007016604 residue: 0.0000005063 chi: 9 0.0044170307 residue: 0.0000024655 chi: 10 0.0007223638 residue: 0.0000005102 chi: 11 0.0049437032 residue: 0.0000442294 chi: 12 0.0017749934 residue: 0.0000032650 chi: 13 0.0008236034 residue: 0.0000000544 chi: 14 0.0017621266 residue: 0.0000032904 chi: 15 0.0008292665 residue: 0.0000000475 chi: 16 0.0006155759 residue: 0.0000042309 chi: 17 0.0003877054 residue: 0.0000000713 chi: 18 0.0014877204 residue: 0.0000040774 chi: 19 0.0003675578 residue: 0.0000000663 chi: 20 0.0006034751 residue: 0.0000044311 chi: 21 0.0003811538 residue: 0.0000000697 Average number of iter. to solve lin. system: 28.5 Total CPU time : 78948.8 s atom # 3 q point # 1 iter # 12 chi: 1 0.0026735035 residue: 0.0000000628 chi: 2 0.0264053568 residue: 0.0000021530 chi: 3 -0.1251343895 residue: 0.0000009583 chi: 4 0.0147407583 residue: 0.0000004161 chi: 5 0.0265886389 residue: 0.0000022264 chi: 6 0.0026978150 residue: 0.0000000685 chi: 7 0.0043176227 residue: 0.0000007143 chi: 8 0.0007018618 residue: 0.0000002014 chi: 9 0.0044177501 residue: 0.0000007194 chi: 10 0.0007225709 residue: 0.0000002072 chi: 11 0.0049296412 residue: 0.0000140619 chi: 12 0.0017759506 residue: 0.0000009572 chi: 13 0.0008239252 residue: 0.0000003218 chi: 14 0.0017630335 residue: 0.0000009069 chi: 15 0.0008295876 residue: 0.0000003211 chi: 16 0.0006174107 residue: 0.0000018349 chi: 17 0.0003877585 residue: 0.0000000531 chi: 18 0.0014891239 residue: 0.0000014035 chi: 19 0.0003675199 residue: 0.0000000378 chi: 20 0.0006052740 residue: 0.0000017989 chi: 21 0.0003811973 residue: 0.0000000436 Average number of iter. to solve lin. system: 29.0 Total CPU time : 81158.7 s atom # 3 q point # 1 iter # 13 chi: 1 0.0026734503 residue: 0.0000000532 chi: 2 0.0264052288 residue: 0.0000001279 chi: 3 -0.1251350037 residue: 0.0000006142 chi: 4 0.0147407834 residue: 0.0000000251 chi: 5 0.0265885979 residue: 0.0000000410 chi: 6 0.0026977676 residue: 0.0000000474 chi: 7 0.0043171825 residue: 0.0000004402 chi: 8 0.0007018785 residue: 0.0000000167 chi: 9 0.0044173560 residue: 0.0000003941 chi: 10 0.0007225906 residue: 0.0000000197 chi: 11 0.0049321230 residue: 0.0000024817 chi: 12 0.0017757683 residue: 0.0000001823 chi: 13 0.0008239506 residue: 0.0000000253 chi: 14 0.0017628055 residue: 0.0000002280 chi: 15 0.0008296112 residue: 0.0000000236 chi: 16 0.0006173368 residue: 0.0000000739 chi: 17 0.0003877378 residue: 0.0000000207 chi: 18 0.0014890184 residue: 0.0000001055 chi: 19 0.0003674784 residue: 0.0000000415 chi: 20 0.0006051157 residue: 0.0000001583 chi: 21 0.0003811697 residue: 0.0000000277 Average number of iter. to solve lin. system: 29.5 Total CPU time : 83480.5 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 4 site n. atom mass positions (alat units) 4 H 1.0078 tau( 4) = ( 0.30303 0.56360 0.52047 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 22h20m CPU 23h14m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 4 q point # 1 iter # 1 chi: 1 0.0003589436 chi: 2 0.0002123394 chi: 3 0.0319610656 chi: 4 -0.0573678403 chi: 5 0.0002107205 chi: 6 0.0003605535 chi: 7 0.0009439900 chi: 8 0.0000946926 chi: 9 0.0009403709 chi: 10 0.0000942800 chi: 11 0.0002160886 chi: 12 0.0000058551 chi: 13 -0.0000037960 chi: 14 0.0000055870 chi: 15 -0.0000036109 chi: 16 -0.0000040009 chi: 17 -0.0000005950 chi: 18 0.0000453074 chi: 19 -0.0000016029 chi: 20 -0.0000040348 chi: 21 -0.0000005973 Average number of iter. to solve lin. system: 55.8 Total CPU time : 87653.4 s atom # 4 q point # 1 iter # 2 chi: 1 0.0017344591 residue: 0.0013755155 chi: 2 0.0017862764 residue: 0.0015739370 chi: 3 0.0162703900 residue: 0.0156906756 chi: 4 -0.0495081409 residue: 0.0078596994 chi: 5 0.0018187416 residue: 0.0016080211 chi: 6 0.0017387334 residue: 0.0013781799 chi: 7 0.0013002919 residue: 0.0003563019 chi: 8 0.0009494185 residue: 0.0008547259 chi: 9 0.0013334531 residue: 0.0003930822 chi: 10 0.0009594053 residue: 0.0008651253 chi: 11 -0.0003531589 residue: 0.0005692475 chi: 12 0.0010313642 residue: 0.0010255090 chi: 13 0.0002350185 residue: 0.0002388145 chi: 14 0.0010340106 residue: 0.0010284236 chi: 15 0.0002366734 residue: 0.0002402843 chi: 16 0.0009758619 residue: 0.0009798628 chi: 17 0.0000913666 residue: 0.0000919616 chi: 18 0.0008106789 residue: 0.0007653715 chi: 19 0.0000633919 residue: 0.0000649948 chi: 20 0.0009677347 residue: 0.0009717695 chi: 21 0.0000868984 residue: 0.0000874958 Average number of iter. to solve lin. system: 25.5 Total CPU time : 89602.4 s atom # 4 q point # 1 iter # 3 chi: 1 0.0017685974 residue: 0.0000341383 chi: 2 0.0023801876 residue: 0.0005939112 chi: 3 0.0148329113 residue: 0.0014374787 chi: 4 -0.0463223119 residue: 0.0031858289 chi: 5 0.0023939059 residue: 0.0005751643 chi: 6 0.0017768141 residue: 0.0000380806 chi: 7 0.0004646730 residue: 0.0008356189 chi: 8 0.0009533068 residue: 0.0000038883 chi: 9 0.0004890403 residue: 0.0008444128 chi: 10 0.0009733124 residue: 0.0000139070 chi: 11 0.0010761806 residue: 0.0014293395 chi: 12 0.0008697057 residue: 0.0001616585 chi: 13 0.0005895328 residue: 0.0003545143 chi: 14 0.0008753558 residue: 0.0001586548 chi: 15 0.0005934506 residue: 0.0003567772 chi: 16 0.0004042508 residue: 0.0005716111 chi: 17 0.0003143803 residue: 0.0002230138 chi: 18 0.0002217581 residue: 0.0005889209 chi: 19 0.0002663950 residue: 0.0002030032 chi: 20 0.0003920385 residue: 0.0005756961 chi: 21 0.0003055453 residue: 0.0002186469 Average number of iter. to solve lin. system: 24.0 Total CPU time : 91225.8 s atom # 4 q point # 1 iter # 4 chi: 1 0.0016685272 residue: 0.0001000702 chi: 2 0.0027858736 residue: 0.0004056860 chi: 3 0.0150344911 residue: 0.0002015798 chi: 4 -0.0436915364 residue: 0.0026307756 chi: 5 0.0028032086 residue: 0.0004093027 chi: 6 0.0016760018 residue: 0.0001008123 chi: 7 0.0011092604 residue: 0.0006445874 chi: 8 0.0006985056 residue: 0.0002548012 chi: 9 0.0011259696 residue: 0.0006369293 chi: 10 0.0007254154 residue: 0.0002478970 chi: 11 -0.0056918689 residue: 0.0067680495 chi: 12 0.0010931589 residue: 0.0002234532 chi: 13 0.0006616818 residue: 0.0000721489 chi: 14 0.0010955953 residue: 0.0002202396 chi: 15 0.0006666543 residue: 0.0000732037 chi: 16 0.0011984208 residue: 0.0007941700 chi: 17 0.0002184886 residue: 0.0000958917 chi: 18 0.0009846451 residue: 0.0007628871 chi: 19 0.0001367233 residue: 0.0001296717 chi: 20 0.0011982369 residue: 0.0008061984 chi: 21 0.0002062231 residue: 0.0000993222 Average number of iter. to solve lin. system: 25.5 Total CPU time : 92959.3 s atom # 4 q point # 1 iter # 5 chi: 1 0.0015633092 residue: 0.0001052180 chi: 2 0.0007629342 residue: 0.0020229395 chi: 3 0.0139425448 residue: 0.0010919462 chi: 4 -0.0439171257 residue: 0.0002255893 chi: 5 0.0007856054 residue: 0.0020176033 chi: 6 0.0015713232 residue: 0.0001046786 chi: 7 -0.0004658744 residue: 0.0015751348 chi: 8 0.0006364056 residue: 0.0000621000 chi: 9 -0.0004262167 residue: 0.0015521863 chi: 10 0.0006615992 residue: 0.0000638162 chi: 11 0.0131609227 residue: 0.0188527916 chi: 12 -0.0002905517 residue: 0.0013837107 chi: 13 0.0005006500 residue: 0.0001610318 chi: 14 -0.0002897690 residue: 0.0013853643 chi: 15 0.0005057750 residue: 0.0001608792 chi: 16 -0.0008750954 residue: 0.0020735161 chi: 17 0.0001749048 residue: 0.0000435838 chi: 18 -0.0005463263 residue: 0.0015309714 chi: 19 0.0001469466 residue: 0.0000102233 chi: 20 -0.0008917244 residue: 0.0020899613 chi: 21 0.0001634082 residue: 0.0000428149 Average number of iter. to solve lin. system: 27.9 Total CPU time : 95079.8 s atom # 4 q point # 1 iter # 6 chi: 1 0.0015998897 residue: 0.0000365806 chi: 2 0.0021368573 residue: 0.0013739231 chi: 3 0.0146800563 residue: 0.0007375115 chi: 4 -0.0438637084 residue: 0.0000534172 chi: 5 0.0021524470 residue: 0.0013668416 chi: 6 0.0016080801 residue: 0.0000367570 chi: 7 0.0004360843 residue: 0.0009019586 chi: 8 0.0007137403 residue: 0.0000773347 chi: 9 0.0004617357 residue: 0.0008879524 chi: 10 0.0007391892 residue: 0.0000775900 chi: 11 0.0013378123 residue: 0.0118231104 chi: 12 0.0006861735 residue: 0.0009767252 chi: 13 0.0005715255 residue: 0.0000708755 chi: 14 0.0006904043 residue: 0.0009801733 chi: 15 0.0005760737 residue: 0.0000702987 chi: 16 0.0003652439 residue: 0.0012403393 chi: 17 0.0002291611 residue: 0.0000542563 chi: 18 0.0002371626 residue: 0.0007834889 chi: 19 0.0001868618 residue: 0.0000399152 chi: 20 0.0003546436 residue: 0.0012463679 chi: 21 0.0002182657 residue: 0.0000548575 Average number of iter. to solve lin. system: 25.5 Total CPU time : 97060.7 s atom # 4 q point # 1 iter # 7 chi: 1 0.0016193668 residue: 0.0000194771 chi: 2 0.0022945023 residue: 0.0001576450 chi: 3 0.0147011682 residue: 0.0000211119 chi: 4 -0.0439885597 residue: 0.0001248512 chi: 5 0.0023102831 residue: 0.0001578361 chi: 6 0.0016274713 residue: 0.0000193912 chi: 7 0.0005447545 residue: 0.0001086703 chi: 8 0.0007520423 residue: 0.0000383020 chi: 9 0.0005681957 residue: 0.0001064601 chi: 10 0.0007770502 residue: 0.0000378610 chi: 11 0.0000520722 residue: 0.0012857401 chi: 12 0.0007720063 residue: 0.0000858328 chi: 13 0.0005838602 residue: 0.0000123347 chi: 14 0.0007753305 residue: 0.0000849262 chi: 15 0.0005883993 residue: 0.0000123256 chi: 16 0.0005032588 residue: 0.0001380149 chi: 17 0.0002452717 residue: 0.0000161105 chi: 18 0.0003832889 residue: 0.0001461263 chi: 19 0.0001934756 residue: 0.0000066137 chi: 20 0.0004948416 residue: 0.0001401981 chi: 21 0.0002344334 residue: 0.0000161677 Average number of iter. to solve lin. system: 26.5 Total CPU time : 99105.8 s atom # 4 q point # 1 iter # 8 chi: 1 0.0016243738 residue: 0.0000050070 chi: 2 0.0022816310 residue: 0.0000128712 chi: 3 0.0147466906 residue: 0.0000455224 chi: 4 -0.0440614742 residue: 0.0000729145 chi: 5 0.0022970197 residue: 0.0000132634 chi: 6 0.0016325227 residue: 0.0000050513 chi: 7 0.0005441255 residue: 0.0000006291 chi: 8 0.0007544909 residue: 0.0000024486 chi: 9 0.0005679629 residue: 0.0000002328 chi: 10 0.0007793362 residue: 0.0000022861 chi: 11 0.0000707896 residue: 0.0000187174 chi: 12 0.0007787834 residue: 0.0000067772 chi: 13 0.0005841709 residue: 0.0000003108 chi: 14 0.0007826881 residue: 0.0000073576 chi: 15 0.0005886456 residue: 0.0000002464 chi: 16 0.0005055230 residue: 0.0000022642 chi: 17 0.0002453170 residue: 0.0000000454 chi: 18 0.0003622781 residue: 0.0000210108 chi: 19 0.0001949242 residue: 0.0000014487 chi: 20 0.0004963719 residue: 0.0000015303 chi: 21 0.0002345846 residue: 0.0000001513 Average number of iter. to solve lin. system: 25.5 Total CPU time :101137.5 s atom # 4 q point # 1 iter # 9 chi: 1 0.0016250969 residue: 0.0000007231 chi: 2 0.0022827252 residue: 0.0000010941 chi: 3 0.0147458564 residue: 0.0000008342 chi: 4 -0.0440784838 residue: 0.0000170096 chi: 5 0.0022985080 residue: 0.0000014883 chi: 6 0.0016331952 residue: 0.0000006726 chi: 7 0.0005531205 residue: 0.0000089950 chi: 8 0.0007528416 residue: 0.0000016493 chi: 9 0.0005768910 residue: 0.0000089281 chi: 10 0.0007776977 residue: 0.0000016385 chi: 11 0.0000414910 residue: 0.0000292985 chi: 12 0.0007787538 residue: 0.0000000296 chi: 13 0.0005836571 residue: 0.0000005138 chi: 14 0.0007823804 residue: 0.0000003077 chi: 15 0.0005881621 residue: 0.0000004836 chi: 16 0.0005112971 residue: 0.0000057741 chi: 17 0.0002433545 residue: 0.0000019625 chi: 18 0.0003730434 residue: 0.0000107653 chi: 19 0.0001919789 residue: 0.0000029453 chi: 20 0.0005024511 residue: 0.0000060793 chi: 21 0.0002325707 residue: 0.0000020139 Average number of iter. to solve lin. system: 26.4 Total CPU time :103328.8 s atom # 4 q point # 1 iter # 10 chi: 1 0.0016245520 residue: 0.0000005449 chi: 2 0.0022792103 residue: 0.0000035148 chi: 3 0.0147430965 residue: 0.0000027600 chi: 4 -0.0440797248 residue: 0.0000012409 chi: 5 0.0022949522 residue: 0.0000035558 chi: 6 0.0016326635 residue: 0.0000005318 chi: 7 0.0005480530 residue: 0.0000050675 chi: 8 0.0007529335 residue: 0.0000000919 chi: 9 0.0005719134 residue: 0.0000049776 chi: 10 0.0007777897 residue: 0.0000000920 chi: 11 0.0000880375 residue: 0.0000465464 chi: 12 0.0007760333 residue: 0.0000027205 chi: 13 0.0005829638 residue: 0.0000006933 chi: 14 0.0007796869 residue: 0.0000026936 chi: 15 0.0005874612 residue: 0.0000007009 chi: 16 0.0005057248 residue: 0.0000055722 chi: 17 0.0002433462 residue: 0.0000000083 chi: 18 0.0003686470 residue: 0.0000043964 chi: 19 0.0001923052 residue: 0.0000003263 chi: 20 0.0004967686 residue: 0.0000056825 chi: 21 0.0002325737 residue: 0.0000000030 Average number of iter. to solve lin. system: 26.3 Total CPU time :105457.0 s atom # 4 q point # 1 iter # 11 chi: 1 0.0016244214 residue: 0.0000001307 chi: 2 0.0022794177 residue: 0.0000002074 chi: 3 0.0147421394 residue: 0.0000009570 chi: 4 -0.0440812492 residue: 0.0000015244 chi: 5 0.0022951879 residue: 0.0000002357 chi: 6 0.0016325353 residue: 0.0000001281 chi: 7 0.0005472576 residue: 0.0000007953 chi: 8 0.0007532318 residue: 0.0000002983 chi: 9 0.0005711295 residue: 0.0000007839 chi: 10 0.0007780937 residue: 0.0000003040 chi: 11 0.0000938585 residue: 0.0000058211 chi: 12 0.0007757069 residue: 0.0000003264 chi: 13 0.0005827035 residue: 0.0000002603 chi: 14 0.0007793325 residue: 0.0000003543 chi: 15 0.0005871978 residue: 0.0000002634 chi: 16 0.0005048047 residue: 0.0000009201 chi: 17 0.0002434981 residue: 0.0000001519 chi: 18 0.0003683569 residue: 0.0000002901 chi: 19 0.0001926241 residue: 0.0000003189 chi: 20 0.0004958339 residue: 0.0000009348 chi: 21 0.0002327268 residue: 0.0000001531 Average number of iter. to solve lin. system: 26.5 Total CPU time :107500.5 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 5 site n. atom mass positions (alat units) 5 C 12.0107 tau( 5) = ( 0.31392 0.49991 0.38607 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d 4h40m CPU 1d 5h53m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 5 q point # 1 iter # 1 chi: 1 0.0008150615 chi: 2 0.0003543825 chi: 3 0.0601849699 chi: 4 0.0002106367 chi: 5 -0.2225273983 chi: 6 0.0321503753 chi: 7 0.0444270076 chi: 8 0.0002352361 chi: 9 0.0022193569 chi: 10 0.0009088538 chi: 11 0.0388537856 chi: 12 0.0026163367 chi: 13 0.0000699594 chi: 14 0.0043258987 chi: 15 0.0000104481 chi: 16 0.0052494375 chi: 17 -0.0000057576 chi: 18 0.0004091766 chi: 19 -0.0000039951 chi: 20 0.0045410206 chi: 21 0.0000573056 Average number of iter. to solve lin. system: 62.0 Total CPU time :111896.0 s atom # 5 q point # 1 iter # 2 chi: 1 0.0007092413 residue: 0.0001058201 chi: 2 0.0026885685 residue: 0.0023341860 chi: 3 0.0354194091 residue: 0.0247655609 chi: 4 0.0018192256 residue: 0.0016085889 chi: 5 -0.1291670827 residue: 0.0933603156 chi: 6 0.0164897916 residue: 0.0156605837 chi: 7 0.0326857872 residue: 0.0117412203 chi: 8 0.0011990604 residue: 0.0009638243 chi: 9 0.0025089185 residue: 0.0002895616 chi: 10 0.0007980958 residue: 0.0001107580 chi: 11 -0.0349944344 residue: 0.0738482200 chi: 12 0.0076993133 residue: 0.0050829766 chi: 13 0.0015967184 residue: 0.0015267590 chi: 14 0.0040704667 residue: 0.0002554320 chi: 15 0.0012632891 residue: 0.0012528409 chi: 16 0.0053749900 residue: 0.0001255524 chi: 17 0.0012021181 residue: 0.0012078757 chi: 18 0.0034764212 residue: 0.0030672446 chi: 19 0.0009723518 residue: 0.0009763468 chi: 20 0.0090289605 residue: 0.0044879399 chi: 21 0.0015765326 residue: 0.0015192270 Average number of iter. to solve lin. system: 30.5 Total CPU time :114130.6 s atom # 5 q point # 1 iter # 3 chi: 1 0.0001158674 residue: 0.0005933739 chi: 2 -0.0072424900 residue: 0.0099310585 chi: 3 0.0224806258 residue: 0.0129387833 chi: 4 0.0022631121 residue: 0.0004438865 chi: 5 -0.1342193859 residue: 0.0050523032 chi: 6 0.0148711042 residue: 0.0016186874 chi: 7 0.0171582814 residue: 0.0155275059 chi: 8 0.0016147378 residue: 0.0004156774 chi: 9 -0.0044688440 residue: 0.0069777624 chi: 10 0.0000906251 residue: 0.0007074706 chi: 11 0.0786318605 residue: 0.1136262949 chi: 12 -0.0028492816 residue: 0.0105485949 chi: 13 0.0009766334 residue: 0.0006200850 chi: 14 -0.0040154210 residue: 0.0080858876 chi: 15 0.0003620725 residue: 0.0009012165 chi: 16 -0.0051744677 residue: 0.0105494576 chi: 17 0.0004535500 residue: 0.0007485681 chi: 18 -0.0042223351 residue: 0.0076987564 chi: 19 0.0005294352 residue: 0.0004429166 chi: 20 -0.0043399208 residue: 0.0133688813 chi: 21 0.0011120434 residue: 0.0004644892 Average number of iter. to solve lin. system: 28.0 Total CPU time :116261.8 s atom # 5 q point # 1 iter # 4 chi: 1 0.0000842581 residue: 0.0000316093 chi: 2 0.0022659905 residue: 0.0095084805 chi: 3 0.0250370927 residue: 0.0025564669 chi: 4 0.0026212537 residue: 0.0003581415 chi: 5 -0.1215259383 residue: 0.0126934476 chi: 6 0.0141450613 residue: 0.0007260428 chi: 7 0.0198648075 residue: 0.0027065261 chi: 8 0.0023890491 residue: 0.0007743113 chi: 9 0.0027365272 residue: 0.0072053711 chi: 10 0.0002551067 residue: 0.0001644816 chi: 11 0.0032582788 residue: 0.0753735817 chi: 12 0.0026149770 residue: 0.0054642586 chi: 13 0.0011409890 residue: 0.0001643555 chi: 14 0.0026219782 residue: 0.0066373992 chi: 15 0.0004246475 residue: 0.0000625750 chi: 16 0.0037210285 residue: 0.0088954962 chi: 17 0.0003636923 residue: 0.0000898577 chi: 18 0.0012222507 residue: 0.0054445858 chi: 19 0.0004150398 residue: 0.0001143954 chi: 20 0.0034840034 residue: 0.0078239242 chi: 21 0.0010914702 residue: 0.0000205732 Average number of iter. to solve lin. system: 27.0 Total CPU time :118291.7 s atom # 5 q point # 1 iter # 5 chi: 1 0.0001515845 residue: 0.0000673264 chi: 2 0.0008143782 residue: 0.0014516123 chi: 3 0.0260066523 residue: 0.0009695595 chi: 4 0.0023784534 residue: 0.0002428003 chi: 5 -0.1233436074 residue: 0.0018176691 chi: 6 0.0142599600 residue: 0.0001148987 chi: 7 0.0212652966 residue: 0.0014004891 chi: 8 0.0020470425 residue: 0.0003420066 chi: 9 0.0014529556 residue: 0.0012835716 chi: 10 0.0002745548 residue: 0.0000194481 chi: 11 0.0095198335 residue: 0.0062615547 chi: 12 0.0026992940 residue: 0.0000843171 chi: 13 0.0010274080 residue: 0.0001135809 chi: 14 0.0015699211 residue: 0.0010520572 chi: 15 0.0005210130 residue: 0.0000963655 chi: 16 0.0020842833 residue: 0.0016367452 chi: 17 0.0005352184 residue: 0.0001715261 chi: 18 0.0005757609 residue: 0.0006464898 chi: 19 0.0004826813 residue: 0.0000676415 chi: 20 0.0034161326 residue: 0.0000678708 chi: 21 0.0009900752 residue: 0.0001013950 Average number of iter. to solve lin. system: 28.0 Total CPU time :120377.7 s atom # 5 q point # 1 iter # 6 chi: 1 0.0002052850 residue: 0.0000537004 chi: 2 0.0010206863 residue: 0.0002063080 chi: 3 0.0271529864 residue: 0.0011463341 chi: 4 0.0022715583 residue: 0.0001068951 chi: 5 -0.1243329540 residue: 0.0009893466 chi: 6 0.0145438347 residue: 0.0002838747 chi: 7 0.0225892455 residue: 0.0013239489 chi: 8 0.0019115397 residue: 0.0001355028 chi: 9 0.0015703613 residue: 0.0001174057 chi: 10 0.0003128560 residue: 0.0000383011 chi: 11 0.0052549442 residue: 0.0042648893 chi: 12 0.0030316602 residue: 0.0003323662 chi: 13 0.0010921592 residue: 0.0000647511 chi: 14 0.0019220075 residue: 0.0003520864 chi: 15 0.0005764153 residue: 0.0000554023 chi: 16 0.0025849306 residue: 0.0005006473 chi: 17 0.0005588375 residue: 0.0000236191 chi: 18 0.0008737347 residue: 0.0002979738 chi: 19 0.0005207833 residue: 0.0000381020 chi: 20 0.0037448979 residue: 0.0003287653 chi: 21 0.0010714933 residue: 0.0000814181 Average number of iter. to solve lin. system: 28.8 Total CPU time :122513.7 s atom # 5 q point # 1 iter # 7 chi: 1 0.0001969895 residue: 0.0000082955 chi: 2 0.0006723620 residue: 0.0003483243 chi: 3 0.0266992553 residue: 0.0004537312 chi: 4 0.0022839120 residue: 0.0000123537 chi: 5 -0.1243144972 residue: 0.0000184567 chi: 6 0.0144937203 residue: 0.0000501143 chi: 7 0.0220854763 residue: 0.0005037693 chi: 8 0.0019225662 residue: 0.0000110265 chi: 9 0.0013060083 residue: 0.0002643530 chi: 10 0.0002994144 residue: 0.0000134416 chi: 11 0.0086299627 residue: 0.0033750185 chi: 12 0.0027704255 residue: 0.0002612347 chi: 13 0.0010763340 residue: 0.0000158251 chi: 14 0.0016370177 residue: 0.0002849898 chi: 15 0.0005550748 residue: 0.0000213405 chi: 16 0.0021952285 residue: 0.0003897022 chi: 17 0.0005401691 residue: 0.0000186685 chi: 18 0.0006446660 residue: 0.0002290687 chi: 19 0.0005051321 residue: 0.0000156512 chi: 20 0.0034293301 residue: 0.0003155678 chi: 21 0.0010562324 residue: 0.0000152610 Average number of iter. to solve lin. system: 27.5 Total CPU time :124589.7 s atom # 5 q point # 1 iter # 8 chi: 1 0.0001862260 residue: 0.0000107634 chi: 2 0.0006942436 residue: 0.0000218816 chi: 3 0.0265721798 residue: 0.0001270755 chi: 4 0.0022931344 residue: 0.0000092225 chi: 5 -0.1242346257 residue: 0.0000798715 chi: 6 0.0144661563 residue: 0.0000275641 chi: 7 0.0219238543 residue: 0.0001616220 chi: 8 0.0019383953 residue: 0.0000158292 chi: 9 0.0013193263 residue: 0.0000133180 chi: 10 0.0002917904 residue: 0.0000076239 chi: 11 0.0090612950 residue: 0.0004313322 chi: 12 0.0027072650 residue: 0.0000631604 chi: 13 0.0010694508 residue: 0.0000068832 chi: 14 0.0016278706 residue: 0.0000091470 chi: 15 0.0005448973 residue: 0.0000101775 chi: 16 0.0021579208 residue: 0.0000373077 chi: 17 0.0005335742 residue: 0.0000065949 chi: 18 0.0006182816 residue: 0.0000263844 chi: 19 0.0004996787 residue: 0.0000054534 chi: 20 0.0033851357 residue: 0.0000441944 chi: 21 0.0010473704 residue: 0.0000088619 Average number of iter. to solve lin. system: 29.5 Total CPU time :126777.6 s atom # 5 q point # 1 iter # 9 chi: 1 0.0001868037 residue: 0.0000005776 chi: 2 0.0006971146 residue: 0.0000028709 chi: 3 0.0265795038 residue: 0.0000073240 chi: 4 0.0022928837 residue: 0.0000002507 chi: 5 -0.1242465386 residue: 0.0000119129 chi: 6 0.0144631895 residue: 0.0000029668 chi: 7 0.0219354888 residue: 0.0000116345 chi: 8 0.0019378973 residue: 0.0000004980 chi: 9 0.0013144910 residue: 0.0000048353 chi: 10 0.0002922796 residue: 0.0000004892 chi: 11 0.0090635816 residue: 0.0000022867 chi: 12 0.0027090744 residue: 0.0000018094 chi: 13 0.0010665158 residue: 0.0000029350 chi: 14 0.0016271806 residue: 0.0000006900 chi: 15 0.0005454844 residue: 0.0000005870 chi: 16 0.0021445798 residue: 0.0000133409 chi: 17 0.0005352958 residue: 0.0000017216 chi: 18 0.0006156620 residue: 0.0000026196 chi: 19 0.0005007620 residue: 0.0000010833 chi: 20 0.0033951579 residue: 0.0000100222 chi: 21 0.0010451552 residue: 0.0000022152 Average number of iter. to solve lin. system: 29.5 Total CPU time :128906.8 s atom # 5 q point # 1 iter # 10 chi: 1 0.0001873823 residue: 0.0000005786 chi: 2 0.0007048408 residue: 0.0000077262 chi: 3 0.0265892155 residue: 0.0000097117 chi: 4 0.0022933218 residue: 0.0000004381 chi: 5 -0.1242689500 residue: 0.0000224114 chi: 6 0.0144642804 residue: 0.0000010909 chi: 7 0.0219469473 residue: 0.0000114585 chi: 8 0.0019380403 residue: 0.0000001430 chi: 9 0.0013144508 residue: 0.0000000402 chi: 10 0.0002923023 residue: 0.0000000226 chi: 11 0.0090386740 residue: 0.0000249076 chi: 12 0.0027091721 residue: 0.0000000978 chi: 13 0.0010665284 residue: 0.0000000126 chi: 14 0.0016308693 residue: 0.0000036887 chi: 15 0.0005464638 residue: 0.0000009794 chi: 16 0.0021420178 residue: 0.0000025620 chi: 17 0.0005353806 residue: 0.0000000848 chi: 18 0.0006171066 residue: 0.0000014446 chi: 19 0.0005016113 residue: 0.0000008493 chi: 20 0.0034005741 residue: 0.0000054162 chi: 21 0.0010462250 residue: 0.0000010698 Average number of iter. to solve lin. system: 30.0 Total CPU time :131110.1 s atom # 5 q point # 1 iter # 11 chi: 1 0.0001876688 residue: 0.0000002865 chi: 2 0.0007035429 residue: 0.0000012979 chi: 3 0.0265860229 residue: 0.0000031926 chi: 4 0.0022939501 residue: 0.0000006283 chi: 5 -0.1242786359 residue: 0.0000096859 chi: 6 0.0144649182 residue: 0.0000006378 chi: 7 0.0219442506 residue: 0.0000026967 chi: 8 0.0019383395 residue: 0.0000002993 chi: 9 0.0013101417 residue: 0.0000043090 chi: 10 0.0002920617 residue: 0.0000002406 chi: 11 0.0090701789 residue: 0.0000315049 chi: 12 0.0027059081 residue: 0.0000032641 chi: 13 0.0010673683 residue: 0.0000008399 chi: 14 0.0016287618 residue: 0.0000021075 chi: 15 0.0005465817 residue: 0.0000001178 chi: 16 0.0021346331 residue: 0.0000073847 chi: 17 0.0005347280 residue: 0.0000006526 chi: 18 0.0006157806 residue: 0.0000013259 chi: 19 0.0005013525 residue: 0.0000002588 chi: 20 0.0034012621 residue: 0.0000006881 chi: 21 0.0010471865 residue: 0.0000009615 Average number of iter. to solve lin. system: 30.5 Total CPU time :133383.9 s atom # 5 q point # 1 iter # 12 chi: 1 0.0001878572 residue: 0.0000001884 chi: 2 0.0007086382 residue: 0.0000050952 chi: 3 0.0265890386 residue: 0.0000030157 chi: 4 0.0022939652 residue: 0.0000000151 chi: 5 -0.1242789619 residue: 0.0000003260 chi: 6 0.0144652834 residue: 0.0000003652 chi: 7 0.0219477878 residue: 0.0000035372 chi: 8 0.0019384193 residue: 0.0000000798 chi: 9 0.0013124350 residue: 0.0000022933 chi: 10 0.0002921928 residue: 0.0000001311 chi: 11 0.0090371821 residue: 0.0000329968 chi: 12 0.0027078078 residue: 0.0000018998 chi: 13 0.0010677287 residue: 0.0000003604 chi: 14 0.0016321690 residue: 0.0000034072 chi: 15 0.0005466910 residue: 0.0000001094 chi: 16 0.0021369764 residue: 0.0000023433 chi: 17 0.0005345918 residue: 0.0000001363 chi: 18 0.0006183308 residue: 0.0000025501 chi: 19 0.0005013538 residue: 0.0000000012 chi: 20 0.0034059986 residue: 0.0000047364 chi: 21 0.0010475875 residue: 0.0000004010 Average number of iter. to solve lin. system: 28.5 Total CPU time :135496.8 s atom # 5 q point # 1 iter # 13 chi: 1 0.0001879636 residue: 0.0000001064 chi: 2 0.0007120178 residue: 0.0000033796 chi: 3 0.0265882818 residue: 0.0000007568 chi: 4 0.0022938359 residue: 0.0000001293 chi: 5 -0.1242793035 residue: 0.0000003416 chi: 6 0.0144647378 residue: 0.0000005456 chi: 7 0.0219471666 residue: 0.0000006211 chi: 8 0.0019384259 residue: 0.0000000067 chi: 9 0.0013124631 residue: 0.0000000280 chi: 10 0.0002922557 residue: 0.0000000630 chi: 11 0.0090347036 residue: 0.0000024784 chi: 12 0.0027070499 residue: 0.0000007579 chi: 13 0.0010676257 residue: 0.0000001031 chi: 14 0.0016333851 residue: 0.0000012161 chi: 15 0.0005464442 residue: 0.0000002468 chi: 16 0.0021344918 residue: 0.0000024846 chi: 17 0.0005343620 residue: 0.0000002298 chi: 18 0.0006186365 residue: 0.0000003057 chi: 19 0.0005012141 residue: 0.0000001396 chi: 20 0.0034090772 residue: 0.0000030786 chi: 21 0.0010475556 residue: 0.0000000319 Average number of iter. to solve lin. system: 29.5 Total CPU time :137644.8 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 7 site n. atom mass positions (alat units) 7 C 12.0107 tau( 7) = ( 0.31730 0.40768 0.35886 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d12h41m CPU 1d14h16m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 7 q point # 1 iter # 1 chi: 1 0.0007362190 chi: 2 0.0021567170 chi: 3 0.0116571208 chi: 4 0.0009439411 chi: 5 0.0444259062 chi: 6 0.0002681086 chi: 7 -0.2215638558 chi: 8 0.0316927306 chi: 9 0.0620770555 chi: 10 0.0002770731 chi: 11 0.0306150260 chi: 12 0.0026119590 chi: 13 0.0000116759 chi: 14 -0.0001557860 chi: 15 0.0000175133 chi: 16 0.0043650256 chi: 17 0.0000328598 chi: 18 0.0009453595 chi: 19 0.0000057062 chi: 20 0.0027200142 chi: 21 0.0000381762 Average number of iter. to solve lin. system: 62.0 Total CPU time :142021.5 s atom # 7 q point # 1 iter # 2 chi: 1 0.0010021780 residue: 0.0002659590 chi: 2 0.0025556158 residue: 0.0003988989 chi: 3 0.0033224573 residue: 0.0083346635 chi: 4 0.0013001803 residue: 0.0003562392 chi: 5 0.0326857631 residue: 0.0117401431 chi: 6 0.0015208209 residue: 0.0012527123 chi: 7 -0.1312524157 residue: 0.0903114401 chi: 8 0.0165240222 residue: 0.0151687084 chi: 9 0.0349554053 residue: 0.0271216502 chi: 10 0.0023526943 residue: 0.0020756212 chi: 11 -0.0250802536 residue: 0.0556952797 chi: 12 0.0037795702 residue: 0.0011676112 chi: 13 0.0009064337 residue: 0.0008947579 chi: 14 0.0018627841 residue: 0.0020185701 chi: 15 0.0007237321 residue: 0.0007062188 chi: 16 0.0040902491 residue: 0.0002747765 chi: 17 0.0009733273 residue: 0.0009404675 chi: 18 0.0053231830 residue: 0.0043778235 chi: 19 0.0010341120 residue: 0.0010284058 chi: 20 0.0077813025 residue: 0.0050612883 chi: 21 0.0012085880 residue: 0.0011704118 Average number of iter. to solve lin. system: 31.0 Total CPU time :144298.1 s atom # 7 q point # 1 iter # 3 chi: 1 0.0004005522 residue: 0.0006016259 chi: 2 -0.0039023902 residue: 0.0064580061 chi: 3 0.0005699675 residue: 0.0027524898 chi: 4 0.0007150479 residue: 0.0005851324 chi: 5 0.0186321647 residue: 0.0140535984 chi: 6 0.0020319469 residue: 0.0005111260 chi: 7 -0.1312512264 residue: 0.0000011894 chi: 8 0.0149409172 residue: 0.0015831050 chi: 9 0.0247211130 residue: 0.0102342923 chi: 10 0.0023934208 residue: 0.0000407265 chi: 11 0.0525151634 residue: 0.0775954170 chi: 12 -0.0023181501 residue: 0.0060977203 chi: 13 0.0003998093 residue: 0.0005066245 chi: 14 -0.0032821131 residue: 0.0051448972 chi: 15 0.0001763534 residue: 0.0005473787 chi: 16 -0.0032566504 residue: 0.0073468995 chi: 17 0.0005271631 residue: 0.0004461642 chi: 18 -0.0013038788 residue: 0.0066270619 chi: 19 0.0009161806 residue: 0.0001179314 chi: 20 -0.0018726772 residue: 0.0096539798 chi: 21 0.0010197145 residue: 0.0001888736 Average number of iter. to solve lin. system: 28.0 Total CPU time :146416.3 s atom # 7 q point # 1 iter # 4 chi: 1 0.0003909250 residue: 0.0000096272 chi: 2 0.0051720907 residue: 0.0090744810 chi: 3 0.0070237464 residue: 0.0064537790 chi: 4 0.0005701756 residue: 0.0001448723 chi: 5 0.0247121159 residue: 0.0060799512 chi: 6 0.0024493049 residue: 0.0004173580 chi: 7 -0.1219498981 residue: 0.0093013283 chi: 8 0.0146168864 residue: 0.0003240308 chi: 9 0.0292717736 residue: 0.0045506606 chi: 10 0.0028258278 residue: 0.0004324070 chi: 11 -0.0243052854 residue: 0.0768204488 chi: 12 0.0040465201 residue: 0.0063646703 chi: 13 0.0006153725 residue: 0.0002155632 chi: 14 0.0031343644 residue: 0.0064164775 chi: 15 0.0004228459 residue: 0.0002464926 chi: 16 0.0053617006 residue: 0.0086183510 chi: 17 0.0005775623 residue: 0.0000503992 chi: 18 0.0038194870 residue: 0.0051233658 chi: 19 0.0009085237 residue: 0.0000076569 chi: 20 0.0061228827 residue: 0.0079955600 chi: 21 0.0011089706 residue: 0.0000892562 Average number of iter. to solve lin. system: 28.2 Total CPU time :148567.0 s atom # 7 q point # 1 iter # 5 chi: 1 0.0002594859 residue: 0.0001314391 chi: 2 0.0002983611 residue: 0.0048737296 chi: 3 0.0038547221 residue: 0.0031690244 chi: 4 0.0004567848 residue: 0.0001133907 chi: 5 0.0199398481 residue: 0.0047722679 chi: 6 0.0022921279 residue: 0.0001571770 chi: 7 -0.1241639798 residue: 0.0022140817 chi: 8 0.0140698773 residue: 0.0005470091 chi: 9 0.0256336807 residue: 0.0036380929 chi: 10 0.0025687216 residue: 0.0002571062 chi: 11 0.0193607636 residue: 0.0436660490 chi: 12 0.0006843071 residue: 0.0033622130 chi: 13 0.0003655906 residue: 0.0002497819 chi: 14 -0.0010421013 residue: 0.0041764657 chi: 15 0.0002934358 residue: 0.0001294102 chi: 16 0.0003982636 residue: 0.0049634370 chi: 17 0.0004501773 residue: 0.0001273850 chi: 18 0.0010588248 residue: 0.0027606622 chi: 19 0.0006833308 residue: 0.0002251929 chi: 20 0.0015947049 residue: 0.0045281778 chi: 21 0.0008138994 residue: 0.0002950712 Average number of iter. to solve lin. system: 27.0 Total CPU time :150668.3 s atom # 7 q point # 1 iter # 6 chi: 1 0.0003332520 residue: 0.0000737661 chi: 2 0.0008899929 residue: 0.0005916318 chi: 3 0.0040085627 residue: 0.0001538406 chi: 4 0.0005422924 residue: 0.0000855075 chi: 5 0.0217061105 residue: 0.0017662625 chi: 6 0.0021815282 residue: 0.0001105997 chi: 7 -0.1250914148 residue: 0.0009274350 chi: 8 0.0144070311 residue: 0.0003371538 chi: 9 0.0270709474 residue: 0.0014372667 chi: 10 0.0025134087 residue: 0.0000553129 chi: 11 0.0120399921 residue: 0.0073207715 chi: 12 0.0011355389 residue: 0.0004512317 chi: 13 0.0004490705 residue: 0.0000834799 chi: 14 -0.0002273076 residue: 0.0008147937 chi: 15 0.0002971023 residue: 0.0000036666 chi: 16 0.0012264041 residue: 0.0008281405 chi: 17 0.0004910692 residue: 0.0000408919 chi: 18 0.0014680080 residue: 0.0004091832 chi: 19 0.0007538309 residue: 0.0000705001 chi: 20 0.0023505715 residue: 0.0007558666 chi: 21 0.0008916084 residue: 0.0000777090 Average number of iter. to solve lin. system: 27.5 Total CPU time :152716.6 s atom # 7 q point # 1 iter # 7 chi: 1 0.0003467538 residue: 0.0000135018 chi: 2 0.0012536296 residue: 0.0003636367 chi: 3 0.0042582250 residue: 0.0002496622 chi: 4 0.0005528839 residue: 0.0000105915 chi: 5 0.0220080825 residue: 0.0003019720 chi: 6 0.0022015149 residue: 0.0000199867 chi: 7 -0.1247362074 residue: 0.0003552074 chi: 8 0.0144427993 residue: 0.0000357682 chi: 9 0.0272605482 residue: 0.0001896008 chi: 10 0.0025414018 residue: 0.0000279931 chi: 11 0.0085157341 residue: 0.0035242581 chi: 12 0.0014396042 residue: 0.0003040653 chi: 13 0.0004662749 residue: 0.0000172044 chi: 14 0.0000526011 residue: 0.0002799086 chi: 15 0.0003107319 residue: 0.0000136295 chi: 16 0.0016009779 residue: 0.0003745738 chi: 17 0.0005061237 residue: 0.0000150545 chi: 18 0.0017294738 residue: 0.0002614658 chi: 19 0.0007737052 residue: 0.0000198743 chi: 20 0.0027532100 residue: 0.0004026385 chi: 21 0.0009180583 residue: 0.0000264499 Average number of iter. to solve lin. system: 27.5 Total CPU time :154786.5 s atom # 7 q point # 1 iter # 8 chi: 1 0.0003389655 residue: 0.0000077883 chi: 2 0.0013269186 residue: 0.0000732891 chi: 3 0.0043355147 residue: 0.0000772898 chi: 4 0.0005450510 residue: 0.0000078329 chi: 5 0.0219340939 residue: 0.0000739887 chi: 6 0.0022157986 residue: 0.0000142837 chi: 7 -0.1246381272 residue: 0.0000980802 chi: 8 0.0144328774 residue: 0.0000099219 chi: 9 0.0272202343 residue: 0.0000403139 chi: 10 0.0025495552 residue: 0.0000081533 chi: 11 0.0081944891 residue: 0.0003212450 chi: 12 0.0014916806 residue: 0.0000520765 chi: 13 0.0004635660 residue: 0.0000027090 chi: 14 0.0000714697 residue: 0.0000188686 chi: 15 0.0003117890 residue: 0.0000010572 chi: 16 0.0016606641 residue: 0.0000596861 chi: 17 0.0005039126 residue: 0.0000022111 chi: 18 0.0017446549 residue: 0.0000151811 chi: 19 0.0007741299 residue: 0.0000004247 chi: 20 0.0027655049 residue: 0.0000122948 chi: 21 0.0009213473 residue: 0.0000032890 Average number of iter. to solve lin. system: 29.5 Total CPU time :156957.3 s atom # 7 q point # 1 iter # 9 chi: 1 0.0003400864 residue: 0.0000011209 chi: 2 0.0013156674 residue: 0.0000112512 chi: 3 0.0043260128 residue: 0.0000095019 chi: 4 0.0005462915 residue: 0.0000012405 chi: 5 0.0219484363 residue: 0.0000143425 chi: 6 0.0022144829 residue: 0.0000013157 chi: 7 -0.1246600243 residue: 0.0000218972 chi: 8 0.0144324006 residue: 0.0000004767 chi: 9 0.0272300031 residue: 0.0000097688 chi: 10 0.0025495771 residue: 0.0000000219 chi: 11 0.0082302803 residue: 0.0000357912 chi: 12 0.0014936648 residue: 0.0000019842 chi: 13 0.0004639770 residue: 0.0000004110 chi: 14 0.0000573602 residue: 0.0000141094 chi: 15 0.0003129683 residue: 0.0000011793 chi: 16 0.0016552540 residue: 0.0000054100 chi: 17 0.0005048986 residue: 0.0000009860 chi: 18 0.0017464566 residue: 0.0000018017 chi: 19 0.0007718650 residue: 0.0000022649 chi: 20 0.0027658722 residue: 0.0000003673 chi: 21 0.0009184671 residue: 0.0000028801 Average number of iter. to solve lin. system: 28.5 Total CPU time :159033.3 s atom # 7 q point # 1 iter # 10 chi: 1 0.0003402471 residue: 0.0000001607 chi: 2 0.0013006007 residue: 0.0000150667 chi: 3 0.0043137056 residue: 0.0000123072 chi: 4 0.0005469257 residue: 0.0000006343 chi: 5 0.0219507526 residue: 0.0000023163 chi: 6 0.0022141570 residue: 0.0000003259 chi: 7 -0.1246932125 residue: 0.0000331882 chi: 8 0.0144328104 residue: 0.0000004097 chi: 9 0.0272347632 residue: 0.0000047601 chi: 10 0.0025497306 residue: 0.0000001535 chi: 11 0.0083421848 residue: 0.0001119045 chi: 12 0.0014837516 residue: 0.0000099133 chi: 13 0.0004651151 residue: 0.0000011381 chi: 14 0.0000471568 residue: 0.0000102035 chi: 15 0.0003123903 residue: 0.0000005781 chi: 16 0.0016440725 residue: 0.0000111815 chi: 17 0.0005056230 residue: 0.0000007245 chi: 18 0.0017374467 residue: 0.0000090098 chi: 19 0.0007714088 residue: 0.0000004561 chi: 20 0.0027531779 residue: 0.0000126943 chi: 21 0.0009174395 residue: 0.0000010276 Average number of iter. to solve lin. system: 29.5 Total CPU time :161144.8 s atom # 7 q point # 1 iter # 11 chi: 1 0.0003397872 residue: 0.0000004599 chi: 2 0.0012999400 residue: 0.0000006607 chi: 3 0.0043148735 residue: 0.0000011679 chi: 4 0.0005465770 residue: 0.0000003488 chi: 5 0.0219460162 residue: 0.0000047364 chi: 6 0.0022156040 residue: 0.0000014470 chi: 7 -0.1246942436 residue: 0.0000010311 chi: 8 0.0144323818 residue: 0.0000004286 chi: 9 0.0272320142 residue: 0.0000027490 chi: 10 0.0025509700 residue: 0.0000012394 chi: 11 0.0083480302 residue: 0.0000058454 chi: 12 0.0014862263 residue: 0.0000024747 chi: 13 0.0004652339 residue: 0.0000001188 chi: 14 0.0000444731 residue: 0.0000026836 chi: 15 0.0003120441 residue: 0.0000003462 chi: 16 0.0016450567 residue: 0.0000009842 chi: 17 0.0005058592 residue: 0.0000002362 chi: 18 0.0017368566 residue: 0.0000005901 chi: 19 0.0007719371 residue: 0.0000005283 chi: 20 0.0027513153 residue: 0.0000018626 chi: 21 0.0009180966 residue: 0.0000006571 Average number of iter. to solve lin. system: 30.5 Total CPU time :163367.9 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 8 site n. atom mass positions (alat units) 8 H 1.0078 tau( 8) = ( 0.31841 0.38387 0.29049 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d19h34m CPU 1d21h25m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 8 q point # 1 iter # 1 chi: 1 0.0000956597 chi: 2 0.0009075237 chi: 3 0.0007410007 chi: 4 0.0000946905 chi: 5 0.0002353121 chi: 6 0.0002944856 chi: 7 0.0316980888 chi: 8 -0.0574661157 chi: 9 0.0002777389 chi: 10 0.0003084662 chi: 11 0.0006778273 chi: 12 0.0000113044 chi: 13 -0.0000013394 chi: 14 0.0000173604 chi: 15 -0.0000014242 chi: 16 0.0000102999 chi: 17 -0.0000008222 chi: 18 0.0000023494 chi: 19 -0.0000037316 chi: 20 0.0000705043 chi: 21 -0.0000146632 Average number of iter. to solve lin. system: 60.0 Total CPU time :167654.2 s atom # 8 q point # 1 iter # 2 chi: 1 0.0009658066 residue: 0.0008701469 chi: 2 0.0007981559 residue: 0.0001093679 chi: 3 0.0017616145 residue: 0.0010206138 chi: 4 0.0009494309 residue: 0.0008547404 chi: 5 0.0011981761 residue: 0.0009628640 chi: 6 0.0016444191 residue: 0.0013499336 chi: 7 0.0165245143 residue: 0.0151735745 chi: 8 -0.0495965484 residue: 0.0078695673 chi: 9 0.0023672751 residue: 0.0020895361 chi: 10 0.0016708159 residue: 0.0013623497 chi: 11 -0.0015165192 residue: 0.0021943464 chi: 12 0.0008938547 residue: 0.0008825503 chi: 13 0.0001105637 residue: 0.0001119032 chi: 14 0.0007200142 residue: 0.0007026538 chi: 15 0.0001006527 residue: 0.0001020769 chi: 16 0.0012670836 residue: 0.0012567837 chi: 17 0.0001061457 residue: 0.0001069679 chi: 18 0.0011626654 residue: 0.0011603160 chi: 19 0.0002334497 residue: 0.0002371812 chi: 20 0.0016034830 residue: 0.0015329787 chi: 21 0.0002672311 residue: 0.0002818943 Average number of iter. to solve lin. system: 28.0 Total CPU time :169724.7 s atom # 8 q point # 1 iter # 3 chi: 1 0.0009100093 residue: 0.0000557973 chi: 2 -0.0004283561 residue: 0.0012265120 chi: 3 -0.0000259936 residue: 0.0017876081 chi: 4 0.0009545949 residue: 0.0000051640 chi: 5 0.0019220109 residue: 0.0007238348 chi: 6 0.0016339187 residue: 0.0000105005 chi: 7 0.0134879567 residue: 0.0030365576 chi: 8 -0.0452755942 residue: 0.0043209542 chi: 9 0.0024500554 residue: 0.0000827803 chi: 10 0.0017049572 residue: 0.0000341412 chi: 11 0.0060762464 residue: 0.0075927656 chi: 12 -0.0000597936 residue: 0.0009536483 chi: 13 0.0003368158 residue: 0.0002262521 chi: 14 -0.0003259753 residue: 0.0010459896 chi: 15 0.0002920681 residue: 0.0001914154 chi: 16 -0.0003042279 residue: 0.0015713115 chi: 17 0.0003823532 residue: 0.0002762075 chi: 18 0.0005725985 residue: 0.0005900669 chi: 19 0.0007083375 residue: 0.0004748878 chi: 20 0.0005256530 residue: 0.0010778300 chi: 21 0.0007609054 residue: 0.0004936743 Average number of iter. to solve lin. system: 27.0 Total CPU time :171733.1 s atom # 8 q point # 1 iter # 4 chi: 1 0.0007711057 residue: 0.0001389035 chi: 2 0.0019204012 residue: 0.0023487573 chi: 3 0.0015398174 residue: 0.0015658110 chi: 4 0.0007565383 residue: 0.0001980566 chi: 5 0.0039366472 residue: 0.0020146363 chi: 6 0.0016221209 residue: 0.0000117978 chi: 7 0.0150852930 residue: 0.0015973364 chi: 8 -0.0431431602 residue: 0.0021324340 chi: 9 0.0039779895 residue: 0.0015279341 chi: 10 0.0016729108 residue: 0.0000320463 chi: 11 -0.0152934581 residue: 0.0213697045 chi: 12 0.0016223306 residue: 0.0016821242 chi: 13 0.0003550796 residue: 0.0000182638 chi: 14 0.0015745598 residue: 0.0019005352 chi: 15 0.0002906907 residue: 0.0000013773 chi: 16 0.0021195028 residue: 0.0024237306 chi: 17 0.0003344678 residue: 0.0000478854 chi: 18 0.0018210127 residue: 0.0012484142 chi: 19 0.0007659834 residue: 0.0000576459 chi: 20 0.0026475317 residue: 0.0021218787 chi: 21 0.0008497970 residue: 0.0000888916 Average number of iter. to solve lin. system: 28.5 Total CPU time :173810.7 s atom # 8 q point # 1 iter # 5 chi: 1 0.0007072140 residue: 0.0000638917 chi: 2 0.0002057904 residue: 0.0017146108 chi: 3 0.0005644629 residue: 0.0009753545 chi: 4 0.0006982377 residue: 0.0000583006 chi: 5 0.0019420864 residue: 0.0019945608 chi: 6 0.0015571233 residue: 0.0000649976 chi: 7 0.0140853980 residue: 0.0009998950 chi: 8 -0.0433930003 residue: 0.0002498401 chi: 9 0.0025472788 residue: 0.0014307107 chi: 10 0.0015605943 residue: 0.0001123165 chi: 11 0.0008861835 residue: 0.0161796416 chi: 12 0.0003577494 residue: 0.0012645813 chi: 13 0.0002376027 residue: 0.0001174769 chi: 14 0.0003066950 residue: 0.0012678649 chi: 15 0.0001853848 residue: 0.0001053060 chi: 16 0.0004627026 residue: 0.0016568001 chi: 17 0.0002436368 residue: 0.0000908310 chi: 18 0.0006735462 residue: 0.0011474665 chi: 19 0.0006732710 residue: 0.0000927123 chi: 20 0.0009074018 residue: 0.0017401300 chi: 21 0.0007344129 residue: 0.0001153841 Average number of iter. to solve lin. system: 27.0 Total CPU time :175832.3 s atom # 8 q point # 1 iter # 6 chi: 1 0.0007261071 residue: 0.0000188931 chi: 2 0.0000205711 residue: 0.0001852193 chi: 3 0.0004969767 residue: 0.0000674862 chi: 4 0.0007178357 residue: 0.0000195979 chi: 5 0.0017288655 residue: 0.0002132209 chi: 6 0.0015156221 residue: 0.0000415012 chi: 7 0.0141624659 residue: 0.0000770679 chi: 8 -0.0437925744 residue: 0.0003995741 chi: 9 0.0023869032 residue: 0.0001603756 chi: 10 0.0015232140 residue: 0.0000373803 chi: 11 0.0025762989 residue: 0.0016901154 chi: 12 0.0002628433 residue: 0.0000949061 chi: 13 0.0002133526 residue: 0.0000242501 chi: 14 0.0000957327 residue: 0.0002109623 chi: 15 0.0001865534 residue: 0.0000011687 chi: 16 0.0002645456 residue: 0.0001981570 chi: 17 0.0002319382 residue: 0.0000116986 chi: 18 0.0006538078 residue: 0.0000197384 chi: 19 0.0005941187 residue: 0.0000791523 chi: 20 0.0008068235 residue: 0.0001005782 chi: 21 0.0006503424 residue: 0.0000840706 Average number of iter. to solve lin. system: 28.1 Total CPU time :177886.2 s atom # 8 q point # 1 iter # 7 chi: 1 0.0007645365 residue: 0.0000384294 chi: 2 0.0003195182 residue: 0.0002989471 chi: 3 0.0007086734 residue: 0.0002116967 chi: 4 0.0007590137 residue: 0.0000411780 chi: 5 0.0019741351 residue: 0.0002452697 chi: 6 0.0015226416 residue: 0.0000070195 chi: 7 0.0144144695 residue: 0.0002520036 chi: 8 -0.0440884622 residue: 0.0002958877 chi: 9 0.0025917811 residue: 0.0002048779 chi: 10 0.0015411362 residue: 0.0000179222 chi: 11 0.0000521791 residue: 0.0025241198 chi: 12 0.0004694283 residue: 0.0002065850 chi: 13 0.0002311679 residue: 0.0000178153 chi: 14 0.0003328831 residue: 0.0002371504 chi: 15 0.0002005662 residue: 0.0000140128 chi: 16 0.0005692692 residue: 0.0003047236 chi: 17 0.0002427740 residue: 0.0000108359 chi: 18 0.0008331294 residue: 0.0001793215 chi: 19 0.0005751332 residue: 0.0000189856 chi: 20 0.0010875369 residue: 0.0002807134 chi: 21 0.0006316652 residue: 0.0000186772 Average number of iter. to solve lin. system: 28.0 Total CPU time :179904.1 s atom # 8 q point # 1 iter # 8 chi: 1 0.0007615450 residue: 0.0000029915 chi: 2 0.0003066690 residue: 0.0000128492 chi: 3 0.0007072888 residue: 0.0000013846 chi: 4 0.0007548977 residue: 0.0000041160 chi: 5 0.0019542787 residue: 0.0000198565 chi: 6 0.0015267612 residue: 0.0000041196 chi: 7 0.0144419466 residue: 0.0000274771 chi: 8 -0.0441111144 residue: 0.0000226522 chi: 9 0.0025714347 residue: 0.0000203464 chi: 10 0.0015451354 residue: 0.0000039993 chi: 11 0.0001302805 residue: 0.0000781014 chi: 12 0.0004675172 residue: 0.0000019111 chi: 13 0.0002286654 residue: 0.0000025025 chi: 14 0.0003194691 residue: 0.0000134139 chi: 15 0.0001977534 residue: 0.0000028128 chi: 16 0.0005582543 residue: 0.0000110149 chi: 17 0.0002410990 residue: 0.0000016750 chi: 18 0.0008303326 residue: 0.0000027968 chi: 19 0.0005777243 residue: 0.0000025912 chi: 20 0.0010859257 residue: 0.0000016112 chi: 21 0.0006337508 residue: 0.0000020856 Average number of iter. to solve lin. system: 28.0 Total CPU time :181841.4 s atom # 8 q point # 1 iter # 9 chi: 1 0.0007593211 residue: 0.0000022239 chi: 2 0.0002959903 residue: 0.0000106788 chi: 3 0.0007034449 residue: 0.0000038439 chi: 4 0.0007527130 residue: 0.0000021847 chi: 5 0.0019350773 residue: 0.0000192014 chi: 6 0.0015284920 residue: 0.0000017308 chi: 7 0.0144348149 residue: 0.0000071317 chi: 8 -0.0441290451 residue: 0.0000179307 chi: 9 0.0025610456 residue: 0.0000103892 chi: 10 0.0015459531 residue: 0.0000008177 chi: 11 0.0002597883 residue: 0.0001295078 chi: 12 0.0004589818 residue: 0.0000085354 chi: 13 0.0002268588 residue: 0.0000018066 chi: 14 0.0003114674 residue: 0.0000080017 chi: 15 0.0001951673 residue: 0.0000025862 chi: 16 0.0005482472 residue: 0.0000100071 chi: 17 0.0002391833 residue: 0.0000019157 chi: 18 0.0008201158 residue: 0.0000102168 chi: 19 0.0005785148 residue: 0.0000007905 chi: 20 0.0010699222 residue: 0.0000160035 chi: 21 0.0006347012 residue: 0.0000009505 Average number of iter. to solve lin. system: 29.5 Total CPU time :183894.3 s atom # 8 q point # 1 iter # 10 chi: 1 0.0007595865 residue: 0.0000002654 chi: 2 0.0002964629 residue: 0.0000004726 chi: 3 0.0007029469 residue: 0.0000004980 chi: 4 0.0007529363 residue: 0.0000002233 chi: 5 0.0019393277 residue: 0.0000042504 chi: 6 0.0015287443 residue: 0.0000002523 chi: 7 0.0144347672 residue: 0.0000000477 chi: 8 -0.0441305629 residue: 0.0000015178 chi: 9 0.0025636014 residue: 0.0000025558 chi: 10 0.0015463309 residue: 0.0000003777 chi: 11 0.0002444859 residue: 0.0000153024 chi: 12 0.0004605787 residue: 0.0000015969 chi: 13 0.0002270273 residue: 0.0000001685 chi: 14 0.0003118583 residue: 0.0000003909 chi: 15 0.0001955006 residue: 0.0000003333 chi: 16 0.0005491872 residue: 0.0000009400 chi: 17 0.0002394141 residue: 0.0000002308 chi: 18 0.0008218601 residue: 0.0000017443 chi: 19 0.0005788542 residue: 0.0000003394 chi: 20 0.0010722549 residue: 0.0000023327 chi: 21 0.0006350780 residue: 0.0000003767 Average number of iter. to solve lin. system: 29.5 Total CPU time :185921.3 s atom # 8 q point # 1 iter # 11 chi: 1 0.0007596763 residue: 0.0000000898 chi: 2 0.0002947895 residue: 0.0000016734 chi: 3 0.0007016859 residue: 0.0000012610 chi: 4 0.0007530187 residue: 0.0000000824 chi: 5 0.0019386561 residue: 0.0000006716 chi: 6 0.0015290343 residue: 0.0000002899 chi: 7 0.0144328090 residue: 0.0000019583 chi: 8 -0.0441333490 residue: 0.0000027861 chi: 9 0.0025635545 residue: 0.0000000468 chi: 10 0.0015464994 residue: 0.0000001685 chi: 11 0.0002584003 residue: 0.0000139144 chi: 12 0.0004596483 residue: 0.0000009304 chi: 13 0.0002270608 residue: 0.0000000335 chi: 14 0.0003106950 residue: 0.0000011633 chi: 15 0.0001956187 residue: 0.0000001181 chi: 16 0.0005478833 residue: 0.0000013039 chi: 17 0.0002394349 residue: 0.0000000208 chi: 18 0.0008209816 residue: 0.0000008784 chi: 19 0.0005790328 residue: 0.0000001786 chi: 20 0.0010707769 residue: 0.0000014780 chi: 21 0.0006352724 residue: 0.0000001945 Average number of iter. to solve lin. system: 30.0 Total CPU time :187933.3 s atom # 8 q point # 1 iter # 12 chi: 1 0.0007596600 residue: 0.0000000163 chi: 2 0.0002950538 residue: 0.0000002644 chi: 3 0.0007020306 residue: 0.0000003447 chi: 4 0.0007529991 residue: 0.0000000196 chi: 5 0.0019382882 residue: 0.0000003679 chi: 6 0.0015290547 residue: 0.0000000204 chi: 7 0.0144332176 residue: 0.0000004086 chi: 8 -0.0441333568 residue: 0.0000000078 chi: 9 0.0025633874 residue: 0.0000001671 chi: 10 0.0015465079 residue: 0.0000000086 chi: 11 0.0002575200 residue: 0.0000008803 chi: 12 0.0004597239 residue: 0.0000000756 chi: 13 0.0002270729 residue: 0.0000000121 chi: 14 0.0003108095 residue: 0.0000001145 chi: 15 0.0001956067 residue: 0.0000000120 chi: 16 0.0005480687 residue: 0.0000001854 chi: 17 0.0002394369 residue: 0.0000000020 chi: 18 0.0008209421 residue: 0.0000000395 chi: 19 0.0005790162 residue: 0.0000000166 chi: 20 0.0010708253 residue: 0.0000000484 chi: 21 0.0006352429 residue: 0.0000000295 Average number of iter. to solve lin. system: 29.5 Total CPU time :189890.3 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 9 site n. atom mass positions (alat units) 9 C 12.0107 tau( 9) = ( 0.31723 0.35485 0.43765 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 2d 2h36m CPU 2d 4h48m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 9 q point # 1 iter # 1 chi: 1 0.0002667394 chi: 2 0.0445663311 chi: 3 0.0119158724 chi: 4 0.0009403217 chi: 5 0.0022191893 chi: 6 0.0007351281 chi: 7 0.0620770984 chi: 8 0.0002776564 chi: 9 -0.2214810646 chi: 10 0.0316801656 chi: 11 0.0302643517 chi: 12 -0.0001365971 chi: 13 0.0000187929 chi: 14 0.0026316748 chi: 15 0.0000117939 chi: 16 0.0025769244 chi: 17 0.0000358616 chi: 18 0.0009940329 chi: 19 0.0000057597 chi: 20 0.0042515212 chi: 21 0.0000323802 Average number of iter. to solve lin. system: 62.0 Total CPU time :194106.7 s atom # 9 q point # 1 iter # 2 chi: 1 0.0015281619 residue: 0.0012614225 chi: 2 0.0326368813 residue: 0.0119294498 chi: 3 0.0033819179 residue: 0.0085339545 chi: 4 0.0013333448 residue: 0.0003930232 chi: 5 0.0025088915 residue: 0.0002897022 chi: 6 0.0010003373 residue: 0.0002652092 chi: 7 0.0349553956 residue: 0.0271217028 chi: 8 0.0023675658 residue: 0.0020899095 chi: 9 -0.1312924982 residue: 0.0901885664 chi: 10 0.0165249499 residue: 0.0151552158 chi: 11 -0.0246796858 residue: 0.0549440375 chi: 12 0.0018239280 residue: 0.0019605251 chi: 13 0.0007200829 residue: 0.0007012900 chi: 14 0.0037290904 residue: 0.0010974155 chi: 15 0.0008873260 residue: 0.0008755321 chi: 16 0.0076268808 residue: 0.0050499564 chi: 17 0.0011815827 residue: 0.0011457211 chi: 18 0.0053508054 residue: 0.0043567725 chi: 19 0.0010300555 residue: 0.0010242958 chi: 20 0.0040606942 residue: 0.0001908270 chi: 21 0.0009556103 residue: 0.0009232301 Average number of iter. to solve lin. system: 30.5 Total CPU time :196154.5 s atom # 9 q point # 1 iter # 3 chi: 1 0.0021625068 residue: 0.0006343449 chi: 2 0.0151041301 residue: 0.0175327513 chi: 3 0.0000095837 residue: 0.0033723342 chi: 4 0.0005895288 residue: 0.0007438160 chi: 5 -0.0054357126 residue: 0.0079446041 chi: 6 0.0002430073 residue: 0.0007573300 chi: 7 0.0220809993 residue: 0.0128743963 chi: 8 0.0024210390 residue: 0.0000534732 chi: 9 -0.1310803526 residue: 0.0002121456 chi: 10 0.0145352434 residue: 0.0019897065 chi: 11 0.0716094132 residue: 0.0962890990 chi: 12 -0.0045188195 residue: 0.0063427475 chi: 13 0.0000370204 residue: 0.0006830625 chi: 14 -0.0038333575 residue: 0.0075624479 chi: 15 0.0002648789 residue: 0.0006224471 chi: 16 -0.0043103285 residue: 0.0119372093 chi: 17 0.0009549291 residue: 0.0002266535 chi: 18 -0.0029131768 residue: 0.0082639823 chi: 19 0.0008926051 residue: 0.0001374504 chi: 20 -0.0051332295 residue: 0.0091939237 chi: 21 0.0004005721 residue: 0.0005550382 Average number of iter. to solve lin. system: 28.0 Total CPU time :198062.9 s atom # 9 q point # 1 iter # 4 chi: 1 0.0024579337 residue: 0.0002954269 chi: 2 0.0241451528 residue: 0.0090410227 chi: 3 0.0069080286 residue: 0.0068984449 chi: 4 0.0005741665 residue: 0.0000153623 chi: 5 0.0047827266 residue: 0.0102184391 chi: 6 0.0003626492 residue: 0.0001196419 chi: 7 0.0288564767 residue: 0.0067754773 chi: 8 0.0028318786 residue: 0.0004108396 chi: 9 -0.1221090815 residue: 0.0089712712 chi: 10 0.0145645663 residue: 0.0000293230 chi: 11 -0.0202550343 residue: 0.0918644475 chi: 12 0.0028363938 residue: 0.0073552134 chi: 13 0.0004030194 residue: 0.0003659990 chi: 14 0.0037294254 residue: 0.0075627829 chi: 15 0.0005822061 residue: 0.0003173272 chi: 16 0.0055445911 residue: 0.0098549196 chi: 17 0.0010785582 residue: 0.0001236291 chi: 18 0.0035320715 residue: 0.0064452483 chi: 19 0.0009108430 residue: 0.0000182380 chi: 20 0.0049242327 residue: 0.0100574622 chi: 21 0.0005522005 residue: 0.0001516284 Average number of iter. to solve lin. system: 27.5 Total CPU time :199993.7 s atom # 9 q point # 1 iter # 5 chi: 1 0.0022724590 residue: 0.0001854746 chi: 2 0.0203135223 residue: 0.0038316305 chi: 3 0.0039586618 residue: 0.0029493668 chi: 4 0.0005047366 residue: 0.0000694300 chi: 5 0.0003965899 residue: 0.0043861367 chi: 6 0.0002743540 residue: 0.0000882952 chi: 7 0.0258921933 residue: 0.0029642833 chi: 8 0.0025789679 residue: 0.0002529107 chi: 9 -0.1243657717 residue: 0.0022566903 chi: 10 0.0141526969 residue: 0.0004118694 chi: 11 0.0179663262 residue: 0.0382213605 chi: 12 -0.0009125728 residue: 0.0037489666 chi: 13 0.0003055759 residue: 0.0000974435 chi: 14 0.0007624412 residue: 0.0029669842 chi: 15 0.0003768929 residue: 0.0002053132 chi: 16 0.0016893440 residue: 0.0038552471 chi: 17 0.0008144443 residue: 0.0002641140 chi: 18 0.0012141121 residue: 0.0023179594 chi: 19 0.0007059403 residue: 0.0002049027 chi: 20 0.0004843125 residue: 0.0044399202 chi: 21 0.0004535269 residue: 0.0000986737 Average number of iter. to solve lin. system: 27.0 Total CPU time :201849.6 s atom # 9 q point # 1 iter # 6 chi: 1 0.0021650172 residue: 0.0001074418 chi: 2 0.0218817565 residue: 0.0015682342 chi: 3 0.0040773380 residue: 0.0001186763 chi: 4 0.0005778059 residue: 0.0000730693 chi: 5 0.0009025695 residue: 0.0005059796 chi: 6 0.0003362086 residue: 0.0000618546 chi: 7 0.0271933993 residue: 0.0013012059 chi: 8 0.0025180927 residue: 0.0000608752 chi: 9 -0.1252160093 residue: 0.0008502375 chi: 10 0.0144459038 residue: 0.0002932069 chi: 11 0.0116804028 residue: 0.0062859234 chi: 12 -0.0001813045 residue: 0.0007312683 chi: 13 0.0002997975 residue: 0.0000057784 chi: 14 0.0011428352 residue: 0.0003803939 chi: 15 0.0004478930 residue: 0.0000710001 chi: 16 0.0023094100 residue: 0.0006200660 chi: 17 0.0008784670 residue: 0.0000640228 chi: 18 0.0015339940 residue: 0.0003198819 chi: 19 0.0007660028 residue: 0.0000600624 chi: 20 0.0012172441 residue: 0.0007329316 chi: 21 0.0004838579 residue: 0.0000303310 Average number of iter. to solve lin. system: 27.5 Total CPU time :203653.9 s atom # 9 q point # 1 iter # 7 chi: 1 0.0021980372 residue: 0.0000330200 chi: 2 0.0220988532 residue: 0.0002170967 chi: 3 0.0043847918 residue: 0.0003074537 chi: 4 0.0005790691 residue: 0.0000012633 chi: 5 0.0013127223 residue: 0.0004101528 chi: 6 0.0003425234 residue: 0.0000063148 chi: 7 0.0273148954 residue: 0.0001214962 chi: 8 0.0025545126 residue: 0.0000364199 chi: 9 -0.1246918443 residue: 0.0005241650 chi: 10 0.0144508047 residue: 0.0000049009 chi: 11 0.0079673229 residue: 0.0037130799 chi: 12 0.0001029379 residue: 0.0002842424 chi: 13 0.0003146861 residue: 0.0000148885 chi: 14 0.0014751052 residue: 0.0003322700 chi: 15 0.0004603385 residue: 0.0000124455 chi: 16 0.0027255099 residue: 0.0004160999 chi: 17 0.0008999025 residue: 0.0000214355 chi: 18 0.0018090408 residue: 0.0002750468 chi: 19 0.0007810777 residue: 0.0000150749 chi: 20 0.0016183832 residue: 0.0004011391 chi: 21 0.0004957511 residue: 0.0000118932 Average number of iter. to solve lin. system: 27.9 Total CPU time :205502.8 s atom # 9 q point # 1 iter # 8 chi: 1 0.0022140876 residue: 0.0000160505 chi: 2 0.0219556568 residue: 0.0001431964 chi: 3 0.0044399327 residue: 0.0000551409 chi: 4 0.0005689565 residue: 0.0000101126 chi: 5 0.0013425744 residue: 0.0000298521 chi: 6 0.0003323206 residue: 0.0000102028 chi: 7 0.0272224621 residue: 0.0000924334 chi: 8 0.0025625963 residue: 0.0000080838 chi: 9 -0.1246054181 residue: 0.0000864261 chi: 10 0.0144337745 residue: 0.0000170302 chi: 11 0.0080961533 residue: 0.0001288304 chi: 12 0.0000824252 residue: 0.0000205126 chi: 13 0.0003144466 residue: 0.0000002395 chi: 14 0.0014935830 residue: 0.0000184778 chi: 15 0.0004549215 residue: 0.0000054170 chi: 16 0.0026884180 residue: 0.0000370920 chi: 17 0.0009013960 residue: 0.0000014935 chi: 18 0.0017936314 residue: 0.0000154094 chi: 19 0.0007801794 residue: 0.0000008983 chi: 20 0.0016295699 residue: 0.0000111867 chi: 21 0.0004921136 residue: 0.0000036376 Average number of iter. to solve lin. system: 29.5 Total CPU time :207406.5 s atom # 9 q point # 1 iter # 9 chi: 1 0.0022130994 residue: 0.0000009882 chi: 2 0.0219743220 residue: 0.0000186652 chi: 3 0.0044348733 residue: 0.0000050594 chi: 4 0.0005702235 residue: 0.0000012669 chi: 5 0.0013372287 residue: 0.0000053458 chi: 6 0.0003335123 residue: 0.0000011917 chi: 7 0.0272357474 residue: 0.0000132854 chi: 8 0.0025629691 residue: 0.0000003727 chi: 9 -0.1246228388 residue: 0.0000174206 chi: 10 0.0144335213 residue: 0.0000002532 chi: 11 0.0080802707 residue: 0.0000158826 chi: 12 0.0000726011 residue: 0.0000098242 chi: 13 0.0003158433 residue: 0.0000013967 chi: 14 0.0014998683 residue: 0.0000062853 chi: 15 0.0004555622 residue: 0.0000006407 chi: 16 0.0026941960 residue: 0.0000057780 chi: 17 0.0008987393 residue: 0.0000026567 chi: 18 0.0017991585 residue: 0.0000055271 chi: 19 0.0007779736 residue: 0.0000022058 chi: 20 0.0016300503 residue: 0.0000004804 chi: 21 0.0004931902 residue: 0.0000010766 Average number of iter. to solve lin. system: 28.0 Total CPU time :209235.9 s atom # 9 q point # 1 iter # 10 chi: 1 0.0022123926 residue: 0.0000007069 chi: 2 0.0219696494 residue: 0.0000046726 chi: 3 0.0044169945 residue: 0.0000178788 chi: 4 0.0005708018 residue: 0.0000005783 chi: 5 0.0013137123 residue: 0.0000235163 chi: 6 0.0003335826 residue: 0.0000000703 chi: 7 0.0272347124 residue: 0.0000010350 chi: 8 0.0025627047 residue: 0.0000002644 chi: 9 -0.1246599189 residue: 0.0000370801 chi: 10 0.0144328906 residue: 0.0000006308 chi: 11 0.0082646339 residue: 0.0001843632 chi: 12 0.0000551415 residue: 0.0000174596 chi: 13 0.0003151395 residue: 0.0000007039 chi: 14 0.0014844933 residue: 0.0000153750 chi: 15 0.0004562483 residue: 0.0000006861 chi: 16 0.0026744436 residue: 0.0000197524 chi: 17 0.0008970061 residue: 0.0000017332 chi: 18 0.0017859113 residue: 0.0000132472 chi: 19 0.0007769303 residue: 0.0000010434 chi: 20 0.0016103480 residue: 0.0000197023 chi: 21 0.0004936710 residue: 0.0000004808 Average number of iter. to solve lin. system: 28.5 Total CPU time :211107.2 s atom # 9 q point # 1 iter # 11 chi: 1 0.0022132700 residue: 0.0000008774 chi: 2 0.0219643506 residue: 0.0000052988 chi: 3 0.0044161895 residue: 0.0000008049 chi: 4 0.0005704708 residue: 0.0000003311 chi: 5 0.0013110299 residue: 0.0000026825 chi: 6 0.0003331493 residue: 0.0000004333 chi: 7 0.0272315003 residue: 0.0000032121 chi: 8 0.0025633822 residue: 0.0000006775 chi: 9 -0.1246619006 residue: 0.0000019817 chi: 10 0.0144322701 residue: 0.0000006204 chi: 11 0.0082904560 residue: 0.0000258221 chi: 12 0.0000522419 residue: 0.0000028996 chi: 13 0.0003146890 residue: 0.0000004505 chi: 14 0.0014837164 residue: 0.0000007768 chi: 15 0.0004562906 residue: 0.0000000423 chi: 16 0.0026706453 residue: 0.0000037983 chi: 17 0.0008973597 residue: 0.0000003537 chi: 18 0.0017836663 residue: 0.0000022451 chi: 19 0.0007772812 residue: 0.0000003510 chi: 20 0.0016085134 residue: 0.0000018346 chi: 21 0.0004937306 residue: 0.0000000596 Average number of iter. to solve lin. system: 29.5 Total CPU time :213049.2 s atom # 9 q point # 1 iter # 12 chi: 1 0.0022133466 residue: 0.0000000767 chi: 2 0.0219634359 residue: 0.0000009147 chi: 3 0.0044157623 residue: 0.0000004272 chi: 4 0.0005703927 residue: 0.0000000781 chi: 5 0.0013099385 residue: 0.0000010914 chi: 6 0.0003330248 residue: 0.0000001245 chi: 7 0.0272312314 residue: 0.0000002689 chi: 8 0.0025633892 residue: 0.0000000070 chi: 9 -0.1246628712 residue: 0.0000009706 chi: 10 0.0144321480 residue: 0.0000001221 chi: 11 0.0082968788 residue: 0.0000064228 chi: 12 0.0000511177 residue: 0.0000011242 chi: 13 0.0003144892 residue: 0.0000001998 chi: 14 0.0014842470 residue: 0.0000005305 chi: 15 0.0004561567 residue: 0.0000001338 chi: 16 0.0026692458 residue: 0.0000013996 chi: 17 0.0008975361 residue: 0.0000001764 chi: 18 0.0017831442 residue: 0.0000005221 chi: 19 0.0007773992 residue: 0.0000001180 chi: 20 0.0016086642 residue: 0.0000001508 chi: 21 0.0004936305 residue: 0.0000001001 Average number of iter. to solve lin. system: 28.5 Total CPU time :214967.8 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 11 site n. atom mass positions (alat units) 11 Fe 55.8450 tau(11) = ( 0.43335 0.43329 0.43329 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 2d 9h16m CPU 2d11h46m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 11 q point # 1 iter # 1 chi: 1 0.0004757304 chi: 2 0.0390184913 chi: 3 0.0216257617 chi: 4 0.0002159735 chi: 5 0.0388365276 chi: 6 0.0004723917 chi: 7 0.0306013905 chi: 8 0.0006774737 chi: 9 0.0302508307 chi: 10 0.0006759808 chi: 11 -0.3604168474 chi: 12 0.0304001997 chi: 13 0.0006831610 chi: 14 0.0304276291 chi: 15 0.0006713450 chi: 16 0.0387833427 chi: 17 0.0004678675 chi: 18 0.0216364530 chi: 19 0.0002157336 chi: 20 0.0390474672 chi: 21 0.0004802764 Average number of iter. to solve lin. system: 55.0 Total CPU time :218692.6 s atom # 11 q point # 1 iter # 2 chi: 1 -0.0005785285 residue: 0.0010542589 chi: 2 -0.0350922565 residue: 0.0741107479 chi: 3 -0.0241534051 residue: 0.0457791668 chi: 4 -0.0003565521 residue: 0.0005725256 chi: 5 -0.0349696851 residue: 0.0738062127 chi: 6 -0.0005751996 residue: 0.0010475914 chi: 7 -0.0250615534 residue: 0.0556629438 chi: 8 -0.0015195048 residue: 0.0021969785 chi: 9 -0.0246610533 residue: 0.0549118840 chi: 10 -0.0015263552 residue: 0.0022023360 chi: 11 0.3119402472 residue: 0.6723570947 chi: 12 -0.0247805915 residue: 0.0551807912 chi: 13 -0.0015333903 residue: 0.0022165513 chi: 14 -0.0249065496 residue: 0.0553341786 chi: 15 -0.0015142338 residue: 0.0021855787 chi: 16 -0.0349517051 residue: 0.0737350478 chi: 17 -0.0005712898 residue: 0.0010391573 chi: 18 -0.0241303675 residue: 0.0457668204 chi: 19 -0.0003581281 residue: 0.0005738616 chi: 20 -0.0351001136 residue: 0.0741475808 chi: 21 -0.0005867129 residue: 0.0010669893 Average number of iter. to solve lin. system: 28.0 Total CPU time :220599.3 s atom # 11 q point # 1 iter # 3 chi: 1 0.0002582180 residue: 0.0008367466 chi: 2 0.0050424164 residue: 0.0401346729 chi: 3 0.0019755097 residue: 0.0261289149 chi: 4 0.0000348634 residue: 0.0003914155 chi: 5 0.0050040380 residue: 0.0399737231 chi: 6 0.0002561521 residue: 0.0008313517 chi: 7 0.0050998245 residue: 0.0301613778 chi: 8 0.0000215944 residue: 0.0015410992 chi: 9 0.0050914198 residue: 0.0297524731 chi: 10 0.0000185894 residue: 0.0015449446 chi: 11 -0.0576506718 residue: 0.3695909191 chi: 12 0.0051112064 residue: 0.0298917978 chi: 13 0.0000206725 residue: 0.0015540628 chi: 14 0.0050816714 residue: 0.0299882209 chi: 15 0.0000199945 residue: 0.0015342283 chi: 16 0.0049896879 residue: 0.0399413930 chi: 17 0.0002546869 residue: 0.0008259767 chi: 18 0.0019880420 residue: 0.0261184094 chi: 19 0.0000347975 residue: 0.0003929256 chi: 20 0.0050498420 residue: 0.0401499557 chi: 21 0.0002582244 residue: 0.0008449373 Average number of iter. to solve lin. system: 25.0 Total CPU time :222274.1 s atom # 11 q point # 1 iter # 4 chi: 1 0.0004057356 residue: 0.0001475175 chi: 2 0.0086964069 residue: 0.0036539906 chi: 3 0.0046453944 residue: 0.0026698847 chi: 4 0.0001419419 residue: 0.0001070785 chi: 5 0.0086504131 residue: 0.0036463751 chi: 6 0.0004025789 residue: 0.0001464268 chi: 7 0.0079661352 residue: 0.0028663107 chi: 8 0.0002895092 residue: 0.0002679147 chi: 9 0.0079168553 residue: 0.0028254355 chi: 10 0.0002878622 residue: 0.0002692727 chi: 11 -0.0937134632 residue: 0.0360627913 chi: 12 0.0079505297 residue: 0.0028393233 chi: 13 0.0002908451 residue: 0.0002701726 chi: 14 0.0079306506 residue: 0.0028489793 chi: 15 0.0002874897 residue: 0.0002674952 chi: 16 0.0086287796 residue: 0.0036390916 chi: 17 0.0004007848 residue: 0.0001460979 chi: 18 0.0046563437 residue: 0.0026683017 chi: 19 0.0001421352 residue: 0.0001073376 chi: 20 0.0087095534 residue: 0.0036597113 chi: 21 0.0004066020 residue: 0.0001483776 Average number of iter. to solve lin. system: 24.5 Total CPU time :223840.2 s atom # 11 q point # 1 iter # 5 chi: 1 0.0003571222 residue: 0.0000486134 chi: 2 0.0090782653 residue: 0.0003818584 chi: 3 0.0048701623 residue: 0.0002247678 chi: 4 0.0001161835 residue: 0.0000257584 chi: 5 0.0090288536 residue: 0.0003784404 chi: 6 0.0003546618 residue: 0.0000479171 chi: 7 0.0082572640 residue: 0.0002911288 chi: 8 0.0002718791 residue: 0.0000176301 chi: 9 0.0082049443 residue: 0.0002880890 chi: 10 0.0002702766 residue: 0.0000175855 chi: 11 -0.0969736750 residue: 0.0032602118 chi: 12 0.0082395514 residue: 0.0002890217 chi: 13 0.0002734022 residue: 0.0000174429 chi: 14 0.0082213166 residue: 0.0002906659 chi: 15 0.0002697572 residue: 0.0000177325 chi: 16 0.0090078025 residue: 0.0003790229 chi: 17 0.0003524757 residue: 0.0000483091 chi: 18 0.0048809976 residue: 0.0002246540 chi: 19 0.0001163229 residue: 0.0000258123 chi: 20 0.0090903561 residue: 0.0003808028 chi: 21 0.0003584365 residue: 0.0000481656 Average number of iter. to solve lin. system: 24.9 Total CPU time :225421.9 s atom # 11 q point # 1 iter # 6 chi: 1 0.0003196727 residue: 0.0000374495 chi: 2 0.0090489357 residue: 0.0000293296 chi: 3 0.0048719164 residue: 0.0000017541 chi: 4 0.0000899955 residue: 0.0000261880 chi: 5 0.0090001998 residue: 0.0000286538 chi: 6 0.0003173778 residue: 0.0000372840 chi: 7 0.0082625163 residue: 0.0000052523 chi: 8 0.0002408553 residue: 0.0000310238 chi: 9 0.0082104050 residue: 0.0000054607 chi: 10 0.0002392588 residue: 0.0000310178 chi: 11 -0.0966122608 residue: 0.0003614141 chi: 12 0.0082452329 residue: 0.0000056815 chi: 13 0.0002423755 residue: 0.0000310268 chi: 14 0.0082263958 residue: 0.0000050792 chi: 15 0.0002389065 residue: 0.0000308506 chi: 16 0.0089785150 residue: 0.0000292874 chi: 17 0.0003152004 residue: 0.0000372753 chi: 18 0.0048831695 residue: 0.0000021719 chi: 19 0.0000900545 residue: 0.0000262684 chi: 20 0.0090614683 residue: 0.0000288879 chi: 21 0.0003209734 residue: 0.0000374631 Average number of iter. to solve lin. system: 27.0 Total CPU time :227152.5 s atom # 11 q point # 1 iter # 7 chi: 1 0.0003399552 residue: 0.0000202825 chi: 2 0.0091032527 residue: 0.0000543170 chi: 3 0.0049387896 residue: 0.0000668732 chi: 4 0.0001033913 residue: 0.0000133958 chi: 5 0.0090545402 residue: 0.0000543403 chi: 6 0.0003375526 residue: 0.0000201748 chi: 7 0.0083311212 residue: 0.0000686049 chi: 8 0.0002557567 residue: 0.0000149014 chi: 9 0.0082790558 residue: 0.0000686508 chi: 10 0.0002540518 residue: 0.0000147929 chi: 11 -0.0974173071 residue: 0.0008050462 chi: 12 0.0083138198 residue: 0.0000685870 chi: 13 0.0002572338 residue: 0.0000148583 chi: 14 0.0082950938 residue: 0.0000686979 chi: 15 0.0002537448 residue: 0.0000148383 chi: 16 0.0090328484 residue: 0.0000543334 chi: 17 0.0003353832 residue: 0.0000201828 chi: 18 0.0049499746 residue: 0.0000668051 chi: 19 0.0001034869 residue: 0.0000134324 chi: 20 0.0091157947 residue: 0.0000543264 chi: 21 0.0003412417 residue: 0.0000202682 Average number of iter. to solve lin. system: 27.5 Total CPU time :228760.6 s atom # 11 q point # 1 iter # 8 chi: 1 0.0003402058 residue: 0.0000002506 chi: 2 0.0090809610 residue: 0.0000222917 chi: 3 0.0049212819 residue: 0.0000175077 chi: 4 0.0001047406 residue: 0.0000013493 chi: 5 0.0090324652 residue: 0.0000220750 chi: 6 0.0003378037 residue: 0.0000002511 chi: 7 0.0083136547 residue: 0.0000174665 chi: 8 0.0002575765 residue: 0.0000018198 chi: 9 0.0082615947 residue: 0.0000174611 chi: 10 0.0002559238 residue: 0.0000018720 chi: 11 -0.0972461144 residue: 0.0001711926 chi: 12 0.0082965458 residue: 0.0000172740 chi: 13 0.0002590760 residue: 0.0000018422 chi: 14 0.0082774609 residue: 0.0000176328 chi: 15 0.0002555962 residue: 0.0000018513 chi: 16 0.0090104623 residue: 0.0000223861 chi: 17 0.0003356681 residue: 0.0000002849 chi: 18 0.0049325818 residue: 0.0000173928 chi: 19 0.0001048326 residue: 0.0000013457 chi: 20 0.0090937478 residue: 0.0000220468 chi: 21 0.0003414687 residue: 0.0000002271 Average number of iter. to solve lin. system: 28.0 Total CPU time :230549.1 s atom # 11 q point # 1 iter # 9 chi: 1 0.0003419407 residue: 0.0000017349 chi: 2 0.0090898270 residue: 0.0000088660 chi: 3 0.0049322005 residue: 0.0000109186 chi: 4 0.0001057347 residue: 0.0000009941 chi: 5 0.0090412025 residue: 0.0000087373 chi: 6 0.0003395528 residue: 0.0000017490 chi: 7 0.0083240876 residue: 0.0000104329 chi: 8 0.0002599670 residue: 0.0000023905 chi: 9 0.0082721043 residue: 0.0000105096 chi: 10 0.0002583057 residue: 0.0000023820 chi: 11 -0.0973847428 residue: 0.0001386284 chi: 12 0.0083070052 residue: 0.0000104594 chi: 13 0.0002614845 residue: 0.0000024086 chi: 14 0.0082879940 residue: 0.0000105331 chi: 15 0.0002579623 residue: 0.0000023662 chi: 16 0.0090192938 residue: 0.0000088314 chi: 17 0.0003373885 residue: 0.0000017203 chi: 18 0.0049434636 residue: 0.0000108819 chi: 19 0.0001058351 residue: 0.0000010025 chi: 20 0.0091025088 residue: 0.0000087610 chi: 21 0.0003432352 residue: 0.0000017664 Average number of iter. to solve lin. system: 27.5 Total CPU time :232436.5 s atom # 11 q point # 1 iter # 10 chi: 1 0.0003412431 residue: 0.0000006975 chi: 2 0.0090873501 residue: 0.0000024769 chi: 3 0.0049319644 residue: 0.0000002361 chi: 4 0.0001050495 residue: 0.0000006852 chi: 5 0.0090387603 residue: 0.0000024422 chi: 6 0.0003388548 residue: 0.0000006979 chi: 7 0.0083237247 residue: 0.0000003629 chi: 8 0.0002593874 residue: 0.0000005796 chi: 9 0.0082717973 residue: 0.0000003070 chi: 10 0.0002577254 residue: 0.0000005803 chi: 11 -0.0973721775 residue: 0.0000125652 chi: 12 0.0083067028 residue: 0.0000003025 chi: 13 0.0002609084 residue: 0.0000005762 chi: 14 0.0082876308 residue: 0.0000003632 chi: 15 0.0002573869 residue: 0.0000005755 chi: 16 0.0090168257 residue: 0.0000024681 chi: 17 0.0003366892 residue: 0.0000006992 chi: 18 0.0049432358 residue: 0.0000002278 chi: 19 0.0001051473 residue: 0.0000006878 chi: 20 0.0091000589 residue: 0.0000024500 chi: 21 0.0003425370 residue: 0.0000006982 Average number of iter. to solve lin. system: 28.0 Total CPU time :234680.2 s atom # 11 q point # 1 iter # 11 chi: 1 0.0003405561 residue: 0.0000006871 chi: 2 0.0090859108 residue: 0.0000014393 chi: 3 0.0049319407 residue: 0.0000000237 chi: 4 0.0001043677 residue: 0.0000006818 chi: 5 0.0090373334 residue: 0.0000014269 chi: 6 0.0003381668 residue: 0.0000006880 chi: 7 0.0083237610 residue: 0.0000000363 chi: 8 0.0002586576 residue: 0.0000007298 chi: 9 0.0082718873 residue: 0.0000000900 chi: 10 0.0002569921 residue: 0.0000007333 chi: 11 -0.0973641454 residue: 0.0000080321 chi: 12 0.0083067909 residue: 0.0000000881 chi: 13 0.0002601787 residue: 0.0000007297 chi: 14 0.0082876733 residue: 0.0000000425 chi: 15 0.0002566603 residue: 0.0000007265 chi: 16 0.0090153879 residue: 0.0000014378 chi: 17 0.0003360007 residue: 0.0000006885 chi: 18 0.0049432173 residue: 0.0000000185 chi: 19 0.0001044630 residue: 0.0000006842 chi: 20 0.0090986302 residue: 0.0000014286 chi: 21 0.0003418486 residue: 0.0000006883 Average number of iter. to solve lin. system: 29.0 Total CPU time :236955.0 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 12 site n. atom mass positions (alat units) 12 C 12.0107 tau(12) = ( 0.54930 0.51184 0.42853 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 2d15h 9m CPU 2d17h56m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 12 q point # 1 iter # 1 chi: 1 0.0000323036 chi: 2 0.0042997628 chi: 3 0.0010187311 chi: 4 0.0000058542 chi: 5 0.0026163220 chi: 6 0.0000371405 chi: 7 0.0026119799 chi: 8 0.0000113043 chi: 9 -0.0001365972 chi: 10 0.0000189463 chi: 11 0.0304140194 chi: 12 -0.2214199343 chi: 13 0.0316799960 chi: 14 0.0621002243 chi: 15 0.0002774865 chi: 16 0.0021956655 chi: 17 0.0007365536 chi: 18 0.0117598595 chi: 19 0.0009417203 chi: 20 0.0444430639 chi: 21 0.0002672919 Average number of iter. to solve lin. system: 62.0 Total CPU time :241159.6 s atom # 12 q point # 1 iter # 2 chi: 1 0.0009586267 residue: 0.0009263230 chi: 2 0.0040727989 residue: 0.0002269639 chi: 3 0.0053263105 residue: 0.0043075794 chi: 4 0.0010315523 residue: 0.0010256981 chi: 5 0.0076993439 residue: 0.0050830219 chi: 6 0.0011934620 residue: 0.0011563216 chi: 7 0.0037796289 residue: 0.0011676490 chi: 8 0.0008938872 residue: 0.0008825829 chi: 9 0.0018239392 residue: 0.0019605364 chi: 10 0.0007234019 residue: 0.0007044556 chi: 11 -0.0247994913 residue: 0.0552135107 chi: 12 -0.1312642621 residue: 0.0901556722 chi: 13 0.0165262638 residue: 0.0151537322 chi: 14 0.0349510578 residue: 0.0271491665 chi: 15 0.0023651895 residue: 0.0020877030 chi: 16 0.0025050952 residue: 0.0003094296 chi: 17 0.0009947787 residue: 0.0002582251 chi: 18 0.0033780708 residue: 0.0083817887 chi: 19 0.0013216251 residue: 0.0003799048 chi: 20 0.0326285921 residue: 0.0118144718 chi: 21 0.0015194488 residue: 0.0012521569 Average number of iter. to solve lin. system: 31.5 Total CPU time :243316.1 s atom # 12 q point # 1 iter # 3 chi: 1 0.0005872758 residue: 0.0003713509 chi: 2 -0.0020607186 residue: 0.0061335175 chi: 3 -0.0001742240 residue: 0.0055005345 chi: 4 0.0009363786 residue: 0.0000951738 chi: 5 -0.0002925954 residue: 0.0079919393 chi: 6 0.0010416164 residue: 0.0001518456 chi: 7 -0.0013248161 residue: 0.0051044450 chi: 8 0.0004773833 residue: 0.0004165039 chi: 9 -0.0023967879 residue: 0.0042207272 chi: 10 0.0002682097 residue: 0.0004551922 chi: 11 0.0395750760 residue: 0.0643745673 chi: 12 -0.1311627590 residue: 0.0001015031 chi: 13 0.0151984106 residue: 0.0013278533 chi: 14 0.0263938241 residue: 0.0085572336 chi: 15 0.0024006224 residue: 0.0000354328 chi: 16 -0.0028050615 residue: 0.0053101566 chi: 17 0.0004927930 residue: 0.0005019858 chi: 18 0.0010962604 residue: 0.0022818104 chi: 19 0.0008316044 residue: 0.0004900207 chi: 20 0.0209181967 residue: 0.0117103954 chi: 21 0.0019426029 residue: 0.0004231541 Average number of iter. to solve lin. system: 28.0 Total CPU time :245155.4 s atom # 12 q point # 1 iter # 4 chi: 1 0.0005539600 residue: 0.0000333158 chi: 2 0.0041032662 residue: 0.0061639848 chi: 3 0.0030779336 residue: 0.0032521576 chi: 4 0.0009098512 residue: 0.0000265274 chi: 5 0.0048684216 residue: 0.0051610170 chi: 6 0.0010846421 residue: 0.0000430257 chi: 7 0.0031301147 residue: 0.0044549308 chi: 8 0.0005731047 residue: 0.0000957213 chi: 9 0.0022010945 residue: 0.0045978824 chi: 10 0.0003865787 residue: 0.0001183691 chi: 11 -0.0130112343 residue: 0.0525863103 chi: 12 -0.1231428646 residue: 0.0080198944 chi: 13 0.0146331842 residue: 0.0005652264 chi: 14 0.0285324360 residue: 0.0021386119 chi: 15 0.0027788643 residue: 0.0003782419 chi: 16 0.0038652067 residue: 0.0066702682 chi: 17 0.0003736196 residue: 0.0001191733 chi: 18 0.0061807630 residue: 0.0050845026 chi: 19 0.0006003857 residue: 0.0002312187 chi: 20 0.0236950065 residue: 0.0027768098 chi: 21 0.0023955843 residue: 0.0004529814 Average number of iter. to solve lin. system: 28.0 Total CPU time :247040.0 s atom # 12 q point # 1 iter # 5 chi: 1 0.0004357951 residue: 0.0001181649 chi: 2 0.0002731702 residue: 0.0038300960 chi: 3 0.0010212787 residue: 0.0020566548 chi: 4 0.0006841551 residue: 0.0002256961 chi: 5 0.0014460768 residue: 0.0034223449 chi: 6 0.0008031502 residue: 0.0002814920 chi: 7 0.0006003367 residue: 0.0025297780 chi: 8 0.0003561795 residue: 0.0002169251 chi: 9 -0.0011000271 residue: 0.0033011216 chi: 10 0.0002928750 residue: 0.0000937037 chi: 11 0.0202905273 residue: 0.0333017616 chi: 12 -0.1241565074 residue: 0.0010136428 chi: 13 0.0140558101 residue: 0.0005773740 chi: 14 0.0255362264 residue: 0.0029962096 chi: 15 0.0025758498 residue: 0.0002030144 chi: 16 0.0002100406 residue: 0.0036551661 chi: 17 0.0002460278 residue: 0.0001275918 chi: 18 0.0038614788 residue: 0.0023192841 chi: 19 0.0004721222 residue: 0.0001282635 chi: 20 0.0197894218 residue: 0.0039055847 chi: 21 0.0022853227 residue: 0.0001102616 Average number of iter. to solve lin. system: 28.0 Total CPU time :248911.4 s atom # 12 q point # 1 iter # 6 chi: 1 0.0004747931 residue: 0.0000389980 chi: 2 0.0013006071 residue: 0.0010274369 chi: 3 0.0015629885 residue: 0.0005417098 chi: 4 0.0007461478 residue: 0.0000619927 chi: 5 0.0023898421 residue: 0.0009437653 chi: 6 0.0008733333 residue: 0.0000701831 chi: 7 0.0012165477 residue: 0.0006162110 chi: 8 0.0004392883 residue: 0.0000831088 chi: 9 -0.0001667331 residue: 0.0009332940 chi: 10 0.0003038276 residue: 0.0000109526 chi: 11 0.0111841767 residue: 0.0091063506 chi: 12 -0.1247572666 residue: 0.0006007592 chi: 13 0.0143598916 residue: 0.0003040815 chi: 14 0.0270399467 residue: 0.0015037203 chi: 15 0.0025323116 residue: 0.0000435383 chi: 16 0.0010146452 residue: 0.0008046046 chi: 17 0.0003155626 residue: 0.0000695348 chi: 18 0.0041794213 residue: 0.0003179425 chi: 19 0.0005491478 residue: 0.0000770256 chi: 20 0.0216511150 residue: 0.0018616933 chi: 21 0.0021890396 residue: 0.0000962831 Average number of iter. to solve lin. system: 27.5 Total CPU time :250729.6 s atom # 12 q point # 1 iter # 7 chi: 1 0.0004928820 residue: 0.0000180889 chi: 2 0.0015790295 residue: 0.0002784224 chi: 3 0.0017654759 residue: 0.0002024874 chi: 4 0.0007724304 residue: 0.0000262826 chi: 5 0.0027051282 residue: 0.0003152861 chi: 6 0.0009047709 residue: 0.0000314376 chi: 7 0.0014415622 residue: 0.0002250144 chi: 8 0.0004585964 residue: 0.0000193081 chi: 9 0.0000519568 residue: 0.0002186899 chi: 10 0.0003149763 residue: 0.0000111487 chi: 11 0.0085161934 residue: 0.0026679833 chi: 12 -0.1246413021 residue: 0.0001159644 chi: 13 0.0144274758 residue: 0.0000675842 chi: 14 0.0272438156 residue: 0.0002038689 chi: 15 0.0025518480 residue: 0.0000195364 chi: 16 0.0012573548 residue: 0.0002427096 chi: 17 0.0003348698 residue: 0.0000193072 chi: 18 0.0043265269 residue: 0.0001471056 chi: 19 0.0005694908 residue: 0.0000203430 chi: 20 0.0219658908 residue: 0.0003147758 chi: 21 0.0021962176 residue: 0.0000071781 Average number of iter. to solve lin. system: 28.0 Total CPU time :252588.4 s atom # 12 q point # 1 iter # 8 chi: 1 0.0004926085 residue: 0.0000002734 chi: 2 0.0016365551 residue: 0.0000575256 chi: 3 0.0017794007 residue: 0.0000139248 chi: 4 0.0007766882 residue: 0.0000042579 chi: 5 0.0027172244 residue: 0.0000120962 chi: 6 0.0009120218 residue: 0.0000072509 chi: 7 0.0014889406 residue: 0.0000473784 chi: 8 0.0004580864 residue: 0.0000005100 chi: 9 0.0000760784 residue: 0.0000241215 chi: 10 0.0003158871 residue: 0.0000009108 chi: 11 0.0082088647 residue: 0.0003073287 chi: 12 -0.1245959877 residue: 0.0000453144 chi: 13 0.0144305228 residue: 0.0000030470 chi: 14 0.0272224138 residue: 0.0000214018 chi: 15 0.0025594676 residue: 0.0000076197 chi: 16 0.0013206777 residue: 0.0000633229 chi: 17 0.0003297618 residue: 0.0000051080 chi: 18 0.0043911127 residue: 0.0000645858 chi: 19 0.0005653540 residue: 0.0000041368 chi: 20 0.0219169438 residue: 0.0000489470 chi: 21 0.0022082278 residue: 0.0000120102 Average number of iter. to solve lin. system: 29.5 Total CPU time :254566.8 s atom # 12 q point # 1 iter # 9 chi: 1 0.0004939534 residue: 0.0000013448 chi: 2 0.0016305405 residue: 0.0000060145 chi: 3 0.0017794790 residue: 0.0000000783 chi: 4 0.0007750393 residue: 0.0000016489 chi: 5 0.0027131743 residue: 0.0000040502 chi: 6 0.0009099941 residue: 0.0000020276 chi: 7 0.0014923976 residue: 0.0000034571 chi: 8 0.0004585233 residue: 0.0000004369 chi: 9 0.0000577703 residue: 0.0000183080 chi: 10 0.0003172062 residue: 0.0000013191 chi: 11 0.0082730712 residue: 0.0000642065 chi: 12 -0.1246251922 residue: 0.0000292045 chi: 13 0.0144316465 residue: 0.0000011237 chi: 14 0.0272268400 residue: 0.0000044262 chi: 15 0.0025604291 residue: 0.0000009614 chi: 16 0.0013074049 residue: 0.0000132728 chi: 17 0.0003307030 residue: 0.0000009412 chi: 18 0.0043828093 residue: 0.0000083034 chi: 19 0.0005667409 residue: 0.0000013869 chi: 20 0.0219226645 residue: 0.0000057207 chi: 21 0.0022080642 residue: 0.0000001636 Average number of iter. to solve lin. system: 29.5 Total CPU time :256362.6 s atom # 12 q point # 1 iter # 10 chi: 1 0.0004943335 residue: 0.0000003802 chi: 2 0.0016311792 residue: 0.0000006386 chi: 3 0.0017789225 residue: 0.0000005565 chi: 4 0.0007748469 residue: 0.0000001924 chi: 5 0.0027131334 residue: 0.0000000409 chi: 6 0.0009095487 residue: 0.0000004454 chi: 7 0.0014913404 residue: 0.0000010572 chi: 8 0.0004593306 residue: 0.0000008074 chi: 9 0.0000583943 residue: 0.0000006240 chi: 10 0.0003170334 residue: 0.0000001728 chi: 11 0.0082695874 residue: 0.0000034838 chi: 12 -0.1246356479 residue: 0.0000104558 chi: 13 0.0144317804 residue: 0.0000001339 chi: 14 0.0272342730 residue: 0.0000074331 chi: 15 0.0025605839 residue: 0.0000001549 chi: 16 0.0013064384 residue: 0.0000009665 chi: 17 0.0003308624 residue: 0.0000001594 chi: 18 0.0043806702 residue: 0.0000021391 chi: 19 0.0005670364 residue: 0.0000002955 chi: 20 0.0219306297 residue: 0.0000079652 chi: 21 0.0022079107 residue: 0.0000001535 Average number of iter. to solve lin. system: 28.0 Total CPU time :258339.2 s atom # 12 q point # 1 iter # 11 chi: 1 0.0004942887 residue: 0.0000000449 chi: 2 0.0016194070 residue: 0.0000117721 chi: 3 0.0017712809 residue: 0.0000076416 chi: 4 0.0007741722 residue: 0.0000006747 chi: 5 0.0027010810 residue: 0.0000120524 chi: 6 0.0009084383 residue: 0.0000011104 chi: 7 0.0014831361 residue: 0.0000082043 chi: 8 0.0004592784 residue: 0.0000000523 chi: 9 0.0000470811 residue: 0.0000113132 chi: 10 0.0003162555 residue: 0.0000007779 chi: 11 0.0083782227 residue: 0.0001086352 chi: 12 -0.1246469920 residue: 0.0000113441 chi: 13 0.0144289813 residue: 0.0000027990 chi: 14 0.0272294132 residue: 0.0000048599 chi: 15 0.0025608880 residue: 0.0000003040 chi: 16 0.0012926930 residue: 0.0000137454 chi: 17 0.0003303238 residue: 0.0000005387 chi: 18 0.0043715069 residue: 0.0000091633 chi: 19 0.0005665813 residue: 0.0000004550 chi: 20 0.0219232465 residue: 0.0000073831 chi: 21 0.0022082572 residue: 0.0000003465 Average number of iter. to solve lin. system: 30.5 Total CPU time :260414.8 s atom # 12 q point # 1 iter # 12 chi: 1 0.0004943954 residue: 0.0000001067 chi: 2 0.0016262548 residue: 0.0000068478 chi: 3 0.0017746954 residue: 0.0000034145 chi: 4 0.0007745571 residue: 0.0000003849 chi: 5 0.0027058639 residue: 0.0000047830 chi: 6 0.0009089804 residue: 0.0000005420 chi: 7 0.0014882487 residue: 0.0000051126 chi: 8 0.0004595096 residue: 0.0000002312 chi: 9 0.0000513992 residue: 0.0000043181 chi: 10 0.0003162795 residue: 0.0000000241 chi: 11 0.0083252718 residue: 0.0000529508 chi: 12 -0.1246448684 residue: 0.0000021236 chi: 13 0.0144297198 residue: 0.0000007385 chi: 14 0.0272342210 residue: 0.0000048078 chi: 15 0.0025611349 residue: 0.0000002469 chi: 16 0.0012982170 residue: 0.0000055239 chi: 17 0.0003303750 residue: 0.0000000513 chi: 18 0.0043753156 residue: 0.0000038087 chi: 19 0.0005666709 residue: 0.0000000895 chi: 20 0.0219288655 residue: 0.0000056189 chi: 21 0.0022084702 residue: 0.0000002130 Average number of iter. to solve lin. system: 28.0 Total CPU time :262364.5 s atom # 12 q point # 1 iter # 13 chi: 1 0.0004944103 residue: 0.0000000149 chi: 2 0.0016276908 residue: 0.0000014360 chi: 3 0.0017751457 residue: 0.0000004503 chi: 4 0.0007745492 residue: 0.0000000079 chi: 5 0.0027063658 residue: 0.0000005019 chi: 6 0.0009089746 residue: 0.0000000058 chi: 7 0.0014890863 residue: 0.0000008376 chi: 8 0.0004595883 residue: 0.0000000788 chi: 9 0.0000520747 residue: 0.0000006755 chi: 10 0.0003162640 residue: 0.0000000156 chi: 11 0.0083166390 residue: 0.0000086328 chi: 12 -0.1246458312 residue: 0.0000009628 chi: 13 0.0144298586 residue: 0.0000001388 chi: 14 0.0272362307 residue: 0.0000020097 chi: 15 0.0025610017 residue: 0.0000001332 chi: 16 0.0012986925 residue: 0.0000004756 chi: 17 0.0003304416 residue: 0.0000000665 chi: 18 0.0043754679 residue: 0.0000001524 chi: 19 0.0005667719 residue: 0.0000001011 chi: 20 0.0219311312 residue: 0.0000022658 chi: 21 0.0022083087 residue: 0.0000001615 Average number of iter. to solve lin. system: 29.0 Total CPU time :264500.1 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 16 site n. atom mass positions (alat units) 16 C 12.0107 tau(16) = ( 0.55290 0.36714 0.48104 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 2d22h35m CPU 3d 1h42m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 16 q point # 1 iter # 1 chi: 1 0.0000584885 chi: 2 0.0045967624 chi: 3 0.0004131456 chi: 4 -0.0000039998 chi: 5 0.0052494772 chi: 6 -0.0000057099 chi: 7 0.0043650209 chi: 8 0.0000102988 chi: 9 0.0025769783 chi: 10 0.0000685781 chi: 11 0.0388008911 chi: 12 0.0021958380 chi: 13 0.0009072534 chi: 14 0.0445152495 chi: 15 0.0002352218 chi: 16 -0.2224722057 chi: 17 0.0321483019 chi: 18 0.0600398317 chi: 19 0.0002110451 chi: 20 0.0003577359 chi: 21 0.0008146043 Average number of iter. to solve lin. system: 62.0 Total CPU time :269632.5 s atom # 16 q point # 1 iter # 2 chi: 1 0.0015845644 residue: 0.0015260759 chi: 2 0.0090648109 residue: 0.0044680485 chi: 3 0.0034858211 residue: 0.0030726755 chi: 4 0.0009759404 residue: 0.0009799402 chi: 5 0.0053750504 residue: 0.0001255731 chi: 6 0.0012052017 residue: 0.0012109116 chi: 7 0.0040905227 residue: 0.0002744982 chi: 8 0.0012670907 residue: 0.0012567918 chi: 9 0.0076269526 residue: 0.0050499743 chi: 10 0.0015870235 residue: 0.0015184455 chi: 11 -0.0349768566 residue: 0.0737777476 chi: 12 0.0025051326 residue: 0.0003092946 chi: 13 0.0007979452 residue: 0.0001093082 chi: 14 0.0326834216 residue: 0.0118318279 chi: 15 0.0011988610 residue: 0.0009636393 chi: 16 -0.1291691809 residue: 0.0933030249 chi: 17 0.0164893428 residue: 0.0156589590 chi: 18 0.0353995355 residue: 0.0246402962 chi: 19 0.0018102435 residue: 0.0015991985 chi: 20 0.0026917552 residue: 0.0023340193 chi: 21 0.0007089801 residue: 0.0001056243 Average number of iter. to solve lin. system: 31.0 Total CPU time :271965.9 s atom # 16 q point # 1 iter # 3 chi: 1 0.0012358236 residue: 0.0003487408 chi: 2 -0.0010380379 residue: 0.0101028488 chi: 3 -0.0023421617 residue: 0.0058279828 chi: 4 0.0006412856 residue: 0.0003346548 chi: 5 -0.0026002898 residue: 0.0079753401 chi: 6 0.0006374027 residue: 0.0005677990 chi: 7 -0.0020464030 residue: 0.0061369257 chi: 8 0.0005825121 residue: 0.0006845785 chi: 9 -0.0002993870 residue: 0.0079263396 chi: 10 0.0011180940 residue: 0.0004689295 chi: 11 0.0508539618 residue: 0.0858308184 chi: 12 -0.0027934552 residue: 0.0052985878 chi: 13 0.0002606780 residue: 0.0005372672 chi: 14 0.0209968320 residue: 0.0116865896 chi: 15 0.0015137342 residue: 0.0003148732 chi: 16 -0.1329662746 residue: 0.0037970938 chi: 17 0.0152660675 residue: 0.0012232753 chi: 18 0.0256111179 residue: 0.0097884176 chi: 19 0.0021483877 residue: 0.0003381442 chi: 20 -0.0048144954 residue: 0.0075062506 chi: 21 0.0002594387 residue: 0.0004495414 Average number of iter. to solve lin. system: 28.0 Total CPU time :274118.5 s atom # 16 q point # 1 iter # 4 chi: 1 0.0012205664 residue: 0.0000152572 chi: 2 0.0054671352 residue: 0.0065051731 chi: 3 0.0021768992 residue: 0.0045190609 chi: 4 0.0005493566 residue: 0.0000919291 chi: 5 0.0047784691 residue: 0.0073787589 chi: 6 0.0005689134 residue: 0.0000684893 chi: 7 0.0034910779 residue: 0.0055374809 chi: 8 0.0006401516 residue: 0.0000576395 chi: 9 0.0042387549 residue: 0.0045381419 chi: 10 0.0012541859 residue: 0.0001360919 chi: 11 -0.0117822188 residue: 0.0626361807 chi: 12 0.0031945476 residue: 0.0059880028 chi: 13 0.0004016186 residue: 0.0001409406 chi: 14 0.0232929126 residue: 0.0022960805 chi: 15 0.0021452161 residue: 0.0006314819 chi: 16 -0.1225092609 residue: 0.0104570137 chi: 17 0.0146788403 residue: 0.0005872272 chi: 18 0.0277846096 residue: 0.0021734917 chi: 19 0.0024416105 residue: 0.0002932228 chi: 20 0.0030596934 residue: 0.0078741888 chi: 21 0.0002391454 residue: 0.0000202933 Average number of iter. to solve lin. system: 28.4 Total CPU time :276221.9 s atom # 16 q point # 1 iter # 5 chi: 1 0.0009380703 residue: 0.0002824961 chi: 2 0.0029652668 residue: 0.0025018684 chi: 3 0.0002098252 residue: 0.0019670740 chi: 4 0.0004613571 residue: 0.0000879995 chi: 5 0.0014832576 residue: 0.0032952115 chi: 6 0.0005190858 residue: 0.0000498276 chi: 7 0.0011617627 residue: 0.0023293153 chi: 8 0.0004850694 residue: 0.0001550822 chi: 9 0.0022750598 residue: 0.0019636951 chi: 10 0.0009522383 residue: 0.0003019476 chi: 11 0.0144308403 residue: 0.0262130591 chi: 12 0.0010783404 residue: 0.0021162072 chi: 13 0.0002366956 residue: 0.0001649230 chi: 14 0.0206904385 residue: 0.0026024740 chi: 15 0.0020414196 residue: 0.0001037965 chi: 16 -0.1233154472 residue: 0.0008061863 chi: 17 0.0141218984 residue: 0.0005569419 chi: 18 0.0254351805 residue: 0.0023494291 chi: 19 0.0023689670 residue: 0.0000726435 chi: 20 0.0003487588 residue: 0.0027109346 chi: 21 0.0001230381 residue: 0.0001161073 Average number of iter. to solve lin. system: 27.9 Total CPU time :278262.6 s atom # 16 q point # 1 iter # 6 chi: 1 0.0010247504 residue: 0.0000866801 chi: 2 0.0029788278 residue: 0.0000135610 chi: 3 0.0003171405 residue: 0.0001073153 chi: 4 0.0004993395 residue: 0.0000379824 chi: 5 0.0017105449 residue: 0.0002272873 chi: 6 0.0005357657 residue: 0.0000166799 chi: 7 0.0012992167 residue: 0.0001374540 chi: 8 0.0005297213 residue: 0.0000446519 chi: 9 0.0023706192 residue: 0.0000955594 chi: 10 0.0010177570 residue: 0.0000655187 chi: 11 0.0129821987 residue: 0.0014486416 chi: 12 0.0009934304 residue: 0.0000849101 chi: 13 0.0002667416 residue: 0.0000300459 chi: 14 0.0217111988 residue: 0.0010207602 chi: 15 0.0019127682 residue: 0.0001286514 chi: 16 -0.1246206404 residue: 0.0013051932 chi: 17 0.0144123728 residue: 0.0002904744 chi: 18 0.0263276346 residue: 0.0008924541 chi: 19 0.0022770038 residue: 0.0000919631 chi: 20 0.0002638318 residue: 0.0000849270 chi: 21 0.0001706914 residue: 0.0000476534 Average number of iter. to solve lin. system: 27.5 Total CPU time :280288.1 s atom # 16 q point # 1 iter # 7 chi: 1 0.0010606354 residue: 0.0000358850 chi: 2 0.0034179742 residue: 0.0004391464 chi: 3 0.0006151811 residue: 0.0002980406 chi: 4 0.0005057745 residue: 0.0000064350 chi: 5 0.0021516881 residue: 0.0004411432 chi: 6 0.0005399797 residue: 0.0000042141 chi: 7 0.0016220044 residue: 0.0003227877 chi: 8 0.0005531052 residue: 0.0000233839 chi: 9 0.0027002335 residue: 0.0003296143 chi: 10 0.0010595752 residue: 0.0000418182 chi: 11 0.0090000676 residue: 0.0039821311 chi: 12 0.0012693632 residue: 0.0002759329 chi: 13 0.0002945575 residue: 0.0000278160 chi: 14 0.0220588976 residue: 0.0003476988 chi: 15 0.0019228277 residue: 0.0000100596 chi: 16 -0.1242959723 residue: 0.0003246681 chi: 17 0.0144813650 residue: 0.0000689922 chi: 18 0.0266174645 residue: 0.0002898300 chi: 19 0.0022800001 residue: 0.0000029963 chi: 20 0.0006414155 residue: 0.0003775836 chi: 21 0.0001940124 residue: 0.0000233209 Average number of iter. to solve lin. system: 27.5 Total CPU time :282286.6 s atom # 16 q point # 1 iter # 8 chi: 1 0.0010591125 residue: 0.0000015230 chi: 2 0.0034365319 residue: 0.0000185577 chi: 3 0.0006333738 residue: 0.0000181928 chi: 4 0.0005032853 residue: 0.0000024892 chi: 5 0.0021829241 residue: 0.0000312360 chi: 6 0.0005360924 residue: 0.0000038873 chi: 7 0.0016606231 residue: 0.0000386187 chi: 8 0.0005484854 residue: 0.0000046198 chi: 9 0.0026911817 residue: 0.0000090518 chi: 10 0.0010599899 residue: 0.0000004147 chi: 11 0.0088144365 residue: 0.0001856311 chi: 12 0.0013180943 residue: 0.0000487310 chi: 13 0.0002919184 residue: 0.0000026392 chi: 14 0.0219926726 residue: 0.0000662250 chi: 15 0.0019350862 residue: 0.0000122585 chi: 16 -0.1242242810 residue: 0.0000716913 chi: 17 0.0144728078 residue: 0.0000085572 chi: 18 0.0265710196 residue: 0.0000464449 chi: 19 0.0022865850 residue: 0.0000065849 chi: 20 0.0007112774 residue: 0.0000698619 chi: 21 0.0001881874 residue: 0.0000058250 Average number of iter. to solve lin. system: 29.5 Total CPU time :284248.7 s atom # 16 q point # 1 iter # 9 chi: 1 0.0010551714 residue: 0.0000039411 chi: 2 0.0034335811 residue: 0.0000029508 chi: 3 0.0006213144 residue: 0.0000120595 chi: 4 0.0005034147 residue: 0.0000001294 chi: 5 0.0021540069 residue: 0.0000289172 chi: 6 0.0005369036 residue: 0.0000008111 chi: 7 0.0016502771 residue: 0.0000103460 chi: 8 0.0005474726 residue: 0.0000010128 chi: 9 0.0026800382 residue: 0.0000111436 chi: 10 0.0010556550 residue: 0.0000043349 chi: 11 0.0089567167 residue: 0.0001422802 chi: 12 0.0013075970 residue: 0.0000104973 chi: 13 0.0002911862 residue: 0.0000007322 chi: 14 0.0219720182 residue: 0.0000206544 chi: 15 0.0019369601 residue: 0.0000018739 chi: 16 -0.1242247323 residue: 0.0000004513 chi: 17 0.0144646524 residue: 0.0000081554 chi: 18 0.0265513261 residue: 0.0000196935 chi: 19 0.0022880269 residue: 0.0000014418 chi: 20 0.0007069366 residue: 0.0000043407 chi: 21 0.0001872604 residue: 0.0000009270 Average number of iter. to solve lin. system: 29.5 Total CPU time :286163.6 s atom # 16 q point # 1 iter # 10 chi: 1 0.0010556225 residue: 0.0000004511 chi: 2 0.0034227129 residue: 0.0000108682 chi: 3 0.0006133875 residue: 0.0000079268 chi: 4 0.0005037568 residue: 0.0000003421 chi: 5 0.0021393141 residue: 0.0000146928 chi: 6 0.0005364366 residue: 0.0000004670 chi: 7 0.0016429180 residue: 0.0000073590 chi: 8 0.0005475250 residue: 0.0000000524 chi: 9 0.0026693939 residue: 0.0000106442 chi: 10 0.0010551337 residue: 0.0000005214 chi: 11 0.0090656351 residue: 0.0001089184 chi: 12 0.0012982759 residue: 0.0000093211 chi: 13 0.0002904397 residue: 0.0000007465 chi: 14 0.0219678685 residue: 0.0000041497 chi: 15 0.0019368262 residue: 0.0000001339 chi: 16 -0.1242522672 residue: 0.0000275350 chi: 17 0.0144645278 residue: 0.0000001246 chi: 18 0.0265480707 residue: 0.0000032554 chi: 19 0.0022883724 residue: 0.0000003456 chi: 20 0.0006998030 residue: 0.0000071336 chi: 21 0.0001871772 residue: 0.0000000832 Average number of iter. to solve lin. system: 29.5 Total CPU time :288068.9 s atom # 16 q point # 1 iter # 11 chi: 1 0.0010570552 residue: 0.0000014327 chi: 2 0.0034346028 residue: 0.0000118899 chi: 3 0.0006187702 residue: 0.0000053827 chi: 4 0.0005038445 residue: 0.0000000877 chi: 5 0.0021412512 residue: 0.0000019371 chi: 6 0.0005360554 residue: 0.0000003812 chi: 7 0.0016490114 residue: 0.0000060934 chi: 8 0.0005483248 residue: 0.0000007998 chi: 9 0.0026741015 residue: 0.0000047076 chi: 10 0.0010563288 residue: 0.0000011952 chi: 11 0.0089981330 residue: 0.0000675021 chi: 12 0.0013008050 residue: 0.0000025291 chi: 13 0.0002906096 residue: 0.0000001699 chi: 14 0.0219770401 residue: 0.0000091716 chi: 15 0.0019372668 residue: 0.0000004406 chi: 16 -0.1242583176 residue: 0.0000060504 chi: 17 0.0144657556 residue: 0.0000012279 chi: 18 0.0265551579 residue: 0.0000070872 chi: 19 0.0022889958 residue: 0.0000006234 chi: 20 0.0007097528 residue: 0.0000099498 chi: 21 0.0001878932 residue: 0.0000007160 Average number of iter. to solve lin. system: 30.0 Total CPU time :290032.0 s atom # 16 q point # 1 iter # 12 chi: 1 0.0010566509 residue: 0.0000004042 chi: 2 0.0034341703 residue: 0.0000004325 chi: 3 0.0006163980 residue: 0.0000023722 chi: 4 0.0005036528 residue: 0.0000001917 chi: 5 0.0021344060 residue: 0.0000068453 chi: 6 0.0005357822 residue: 0.0000002732 chi: 7 0.0016474962 residue: 0.0000015152 chi: 8 0.0005479186 residue: 0.0000004061 chi: 9 0.0026704229 residue: 0.0000036786 chi: 10 0.0010558177 residue: 0.0000005112 chi: 11 0.0090313549 residue: 0.0000332219 chi: 12 0.0012983801 residue: 0.0000024249 chi: 13 0.0002903350 residue: 0.0000002746 chi: 14 0.0219721108 residue: 0.0000049293 chi: 15 0.0019375902 residue: 0.0000003233 chi: 16 -0.1242610081 residue: 0.0000026905 chi: 17 0.0144642731 residue: 0.0000014825 chi: 18 0.0265507204 residue: 0.0000044375 chi: 19 0.0022892359 residue: 0.0000002401 chi: 20 0.0007101389 residue: 0.0000003861 chi: 21 0.0001877178 residue: 0.0000001754 Average number of iter. to solve lin. system: 30.5 Total CPU time :292057.8 s atom # 16 q point # 1 iter # 13 chi: 1 0.0010563909 residue: 0.0000002601 chi: 2 0.0034378173 residue: 0.0000036469 chi: 3 0.0006168231 residue: 0.0000004251 chi: 4 0.0005035445 residue: 0.0000001083 chi: 5 0.0021322665 residue: 0.0000021395 chi: 6 0.0005356744 residue: 0.0000001078 chi: 7 0.0016489053 residue: 0.0000014091 chi: 8 0.0005476617 residue: 0.0000002570 chi: 9 0.0026703583 residue: 0.0000000646 chi: 10 0.0010555043 residue: 0.0000003134 chi: 11 0.0090244483 residue: 0.0000069066 chi: 12 0.0012989359 residue: 0.0000005557 chi: 13 0.0002904532 residue: 0.0000001181 chi: 14 0.0219711288 residue: 0.0000009821 chi: 15 0.0019376793 residue: 0.0000000891 chi: 16 -0.1242588515 residue: 0.0000021566 chi: 17 0.0144633381 residue: 0.0000009350 chi: 18 0.0265497029 residue: 0.0000010176 chi: 19 0.0022891117 residue: 0.0000001243 chi: 20 0.0007141266 residue: 0.0000039877 chi: 21 0.0001878025 residue: 0.0000000847 Average number of iter. to solve lin. system: 30.0 Total CPU time :294058.4 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 17 site n. atom mass positions (alat units) 17 H 1.0078 tau(17) = ( 0.55330 0.31053 0.52626 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 3d 6h13m CPU 3d 9h43m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 17 q point # 1 iter # 1 chi: 1 -0.0000093044 chi: 2 0.0000579047 chi: 3 0.0000094972 chi: 4 -0.0000005951 chi: 5 -0.0000057577 chi: 6 -0.0000025195 chi: 7 0.0000328639 chi: 8 -0.0000008221 chi: 9 0.0000358588 chi: 10 -0.0000141081 chi: 11 0.0004681350 chi: 12 0.0007365877 chi: 13 0.0000956416 chi: 14 0.0002677222 chi: 15 0.0002953419 chi: 16 0.0321533809 chi: 17 -0.0574000472 chi: 18 0.0002491621 chi: 19 0.0003605422 chi: 20 0.0008183713 chi: 21 0.0001203590 Average number of iter. to solve lin. system: 58.5 Total CPU time :298180.6 s atom # 17 q point # 1 iter # 2 chi: 1 0.0002449225 residue: 0.0002542269 chi: 2 0.0015855193 residue: 0.0015276146 chi: 3 0.0007321763 residue: 0.0007226791 chi: 4 0.0000913713 residue: 0.0000919663 chi: 5 0.0012021389 residue: 0.0012078966 chi: 6 0.0000793431 residue: 0.0000818626 chi: 7 0.0009733407 residue: 0.0009404768 chi: 8 0.0001061361 residue: 0.0001069582 chi: 9 0.0011813615 residue: 0.0011455027 chi: 10 0.0002628925 residue: 0.0002770006 chi: 11 -0.0005676419 residue: 0.0010357769 chi: 12 0.0009947234 residue: 0.0002581357 chi: 13 0.0009581748 residue: 0.0008625332 chi: 14 0.0015267038 residue: 0.0012589816 chi: 15 0.0016454614 residue: 0.0013501195 chi: 16 0.0164896569 residue: 0.0156637240 chi: 17 -0.0495071488 residue: 0.0078928984 chi: 18 0.0023109283 residue: 0.0020617662 chi: 19 0.0017381680 residue: 0.0013776258 chi: 20 0.0006948632 residue: 0.0001235081 chi: 21 0.0009885684 residue: 0.0008682094 Average number of iter. to solve lin. system: 28.0 Total CPU time :300368.9 s atom # 17 q point # 1 iter # 3 chi: 1 0.0006310473 residue: 0.0003861248 chi: 2 0.0009777680 residue: 0.0006077513 chi: 3 0.0002394571 residue: 0.0004927191 chi: 4 0.0003188304 residue: 0.0002274591 chi: 5 0.0002156232 residue: 0.0009865157 chi: 6 0.0002900278 residue: 0.0002106847 chi: 7 0.0003238399 residue: 0.0006495007 chi: 8 0.0003159635 residue: 0.0002098274 chi: 9 0.0009196799 residue: 0.0002616815 chi: 10 0.0006337625 residue: 0.0003708700 chi: 11 0.0025182805 residue: 0.0030859225 chi: 12 0.0001214106 residue: 0.0008733128 chi: 13 0.0009103427 residue: 0.0000478322 chi: 14 0.0022715336 residue: 0.0007448298 chi: 15 0.0016380513 residue: 0.0000074101 chi: 16 0.0143563777 residue: 0.0021332792 chi: 17 -0.0462274728 residue: 0.0032796760 chi: 18 0.0027723788 residue: 0.0004614504 chi: 19 0.0017768158 residue: 0.0000386477 chi: 20 -0.0000761644 residue: 0.0007710276 chi: 21 0.0009273867 residue: 0.0000611817 Average number of iter. to solve lin. system: 26.0 Total CPU time :302459.5 s atom # 17 q point # 1 iter # 4 chi: 1 0.0007266122 residue: 0.0000955650 chi: 2 0.0019628177 residue: 0.0009850497 chi: 3 0.0010515151 residue: 0.0008120580 chi: 4 0.0002736982 residue: 0.0000451322 chi: 5 0.0016109833 residue: 0.0013953602 chi: 6 0.0002118208 residue: 0.0000782069 chi: 7 0.0012719554 residue: 0.0009481154 chi: 8 0.0002944218 residue: 0.0000215417 chi: 9 0.0015564079 residue: 0.0006367280 chi: 10 0.0007756988 residue: 0.0001419363 chi: 11 -0.0091293321 residue: 0.0116476126 chi: 12 0.0010691226 residue: 0.0009477119 chi: 13 0.0007526098 residue: 0.0001577328 chi: 14 0.0030618687 residue: 0.0007903351 chi: 15 0.0016233365 residue: 0.0000147148 chi: 16 0.0151766192 residue: 0.0008202415 chi: 17 -0.0435673586 residue: 0.0026601142 chi: 18 0.0034055549 residue: 0.0006331761 chi: 19 0.0017000978 residue: 0.0000767180 chi: 20 0.0011805961 residue: 0.0012567605 chi: 21 0.0007423621 residue: 0.0001850246 Average number of iter. to solve lin. system: 27.5 Total CPU time :304650.1 s atom # 17 q point # 1 iter # 5 chi: 1 0.0005987412 residue: 0.0001278710 chi: 2 -0.0000831478 residue: 0.0020459655 chi: 3 -0.0003012139 residue: 0.0013527290 chi: 4 0.0002092626 residue: 0.0000644356 chi: 5 -0.0004593583 residue: 0.0020703416 chi: 6 0.0001364056 residue: 0.0000754153 chi: 7 -0.0002849434 residue: 0.0015568988 chi: 8 0.0001710817 residue: 0.0001233401 chi: 9 0.0000210146 residue: 0.0015353934 chi: 10 0.0006138408 residue: 0.0001618580 chi: 11 0.0102612805 residue: 0.0193906126 chi: 12 -0.0004379589 residue: 0.0015070814 chi: 13 0.0006488105 residue: 0.0001037993 chi: 14 0.0013371779 residue: 0.0017246908 chi: 15 0.0014999306 residue: 0.0001234059 chi: 16 0.0133603551 residue: 0.0018162641 chi: 17 -0.0436939323 residue: 0.0001265737 chi: 18 0.0019313296 residue: 0.0014742253 chi: 19 0.0016240688 residue: 0.0000760291 chi: 20 -0.0008842624 residue: 0.0020648585 chi: 21 0.0006757535 residue: 0.0000666086 Average number of iter. to solve lin. system: 28.0 Total CPU time :306871.4 s atom # 17 q point # 1 iter # 6 chi: 1 0.0005790937 residue: 0.0000196475 chi: 2 0.0007006654 residue: 0.0007838132 chi: 3 0.0001302334 residue: 0.0004314474 chi: 4 0.0002276365 residue: 0.0000183739 chi: 5 0.0001298801 residue: 0.0005892384 chi: 6 0.0001841954 residue: 0.0000477898 chi: 7 0.0002052516 residue: 0.0004901950 chi: 8 0.0002119611 residue: 0.0000408794 chi: 9 0.0006377601 residue: 0.0006167455 chi: 10 0.0006002153 residue: 0.0000136255 chi: 11 0.0037778760 residue: 0.0064834045 chi: 12 0.0000401868 residue: 0.0004781457 chi: 13 0.0007010766 residue: 0.0000522661 chi: 14 0.0019307892 residue: 0.0005936113 chi: 15 0.0014960891 residue: 0.0000038415 chi: 16 0.0141207053 residue: 0.0007603502 chi: 17 -0.0438359210 residue: 0.0001419888 chi: 18 0.0024500340 residue: 0.0005187044 chi: 19 0.0016025967 residue: 0.0000214721 chi: 20 -0.0002048079 residue: 0.0006794545 chi: 21 0.0007146002 residue: 0.0000388468 Average number of iter. to solve lin. system: 26.0 Total CPU time :308945.1 s atom # 17 q point # 1 iter # 7 chi: 1 0.0006041549 residue: 0.0000250612 chi: 2 0.0010565897 residue: 0.0003559243 chi: 3 0.0003994153 residue: 0.0002691819 chi: 4 0.0002472992 residue: 0.0000196627 chi: 5 0.0005529924 residue: 0.0004231123 chi: 6 0.0002038935 residue: 0.0000196982 chi: 7 0.0005170463 residue: 0.0003117948 chi: 8 0.0002434799 residue: 0.0000315188 chi: 9 0.0009016911 residue: 0.0002639310 chi: 10 0.0006278388 residue: 0.0000276235 chi: 11 0.0001790409 residue: 0.0035988351 chi: 12 0.0003401312 residue: 0.0002999444 chi: 13 0.0007448057 residue: 0.0000437291 chi: 14 0.0022495350 residue: 0.0003187458 chi: 15 0.0015259812 residue: 0.0000298921 chi: 16 0.0144267761 residue: 0.0003060709 chi: 17 -0.0439539269 residue: 0.0001180058 chi: 18 0.0027155051 residue: 0.0002654711 chi: 19 0.0016284436 residue: 0.0000258469 chi: 20 0.0001958033 residue: 0.0004006112 chi: 21 0.0007535084 residue: 0.0000389081 Average number of iter. to solve lin. system: 27.0 Total CPU time :311088.3 s atom # 17 q point # 1 iter # 8 chi: 1 0.0006027550 residue: 0.0000013999 chi: 2 0.0010826761 residue: 0.0000260865 chi: 3 0.0004034422 residue: 0.0000040269 chi: 4 0.0002456929 residue: 0.0000016063 chi: 5 0.0005609910 residue: 0.0000079986 chi: 6 0.0002012603 residue: 0.0000026333 chi: 7 0.0005231545 residue: 0.0000061082 chi: 8 0.0002425124 residue: 0.0000009676 chi: 9 0.0009203200 residue: 0.0000186290 chi: 10 0.0006273984 residue: 0.0000004404 chi: 11 0.0000648151 residue: 0.0001142258 chi: 12 0.0003470333 residue: 0.0000069021 chi: 13 0.0007446643 residue: 0.0000001414 chi: 14 0.0022444645 residue: 0.0000050705 chi: 15 0.0015300430 residue: 0.0000040619 chi: 16 0.0144869301 residue: 0.0000601540 chi: 17 -0.0440040984 residue: 0.0000501716 chi: 18 0.0027144767 residue: 0.0000010284 chi: 19 0.0016315377 residue: 0.0000030941 chi: 20 0.0002050383 residue: 0.0000092350 chi: 21 0.0007534703 residue: 0.0000000380 Average number of iter. to solve lin. system: 28.0 Total CPU time :313250.3 s atom # 17 q point # 1 iter # 9 chi: 1 0.0006011596 residue: 0.0000015954 chi: 2 0.0010596029 residue: 0.0000230732 chi: 3 0.0003908019 residue: 0.0000126403 chi: 4 0.0002435467 residue: 0.0000021462 chi: 5 0.0005413916 residue: 0.0000195994 chi: 6 0.0001984442 residue: 0.0000028161 chi: 7 0.0005089859 residue: 0.0000141687 chi: 8 0.0002397584 residue: 0.0000027539 chi: 9 0.0009007736 residue: 0.0000195465 chi: 10 0.0006256640 residue: 0.0000017344 chi: 11 0.0002858254 residue: 0.0002210103 chi: 12 0.0003350045 residue: 0.0000120289 chi: 13 0.0007426377 residue: 0.0000020266 chi: 14 0.0022212138 residue: 0.0000232507 chi: 15 0.0015302244 residue: 0.0000001814 chi: 16 0.0144701049 residue: 0.0000168252 chi: 17 -0.0440309734 residue: 0.0000268749 chi: 18 0.0026958863 residue: 0.0000185904 chi: 19 0.0016321799 residue: 0.0000006422 chi: 20 0.0001864301 residue: 0.0000186082 chi: 21 0.0007519550 residue: 0.0000015153 Average number of iter. to solve lin. system: 28.0 Total CPU time :315134.5 s atom # 17 q point # 1 iter # 10 chi: 1 0.0006005977 residue: 0.0000005619 chi: 2 0.0010573314 residue: 0.0000022715 chi: 3 0.0003888911 residue: 0.0000019109 chi: 4 0.0002433825 residue: 0.0000001642 chi: 5 0.0005371150 residue: 0.0000042765 chi: 6 0.0001985496 residue: 0.0000001054 chi: 7 0.0005067863 residue: 0.0000021996 chi: 8 0.0002394791 residue: 0.0000002794 chi: 9 0.0008991591 residue: 0.0000016144 chi: 10 0.0006249675 residue: 0.0000006965 chi: 11 0.0003182976 residue: 0.0000324722 chi: 12 0.0003319976 residue: 0.0000030068 chi: 13 0.0007428698 residue: 0.0000002322 chi: 14 0.0022200852 residue: 0.0000011286 chi: 15 0.0015300351 residue: 0.0000001894 chi: 16 0.0144671220 residue: 0.0000029829 chi: 17 -0.0440389751 residue: 0.0000080017 chi: 18 0.0026950621 residue: 0.0000008241 chi: 19 0.0016320990 residue: 0.0000000808 chi: 20 0.0001828266 residue: 0.0000036034 chi: 21 0.0007522201 residue: 0.0000002651 Average number of iter. to solve lin. system: 28.5 Total CPU time :317078.4 s atom # 17 q point # 1 iter # 11 chi: 1 0.0006004572 residue: 0.0000001405 chi: 2 0.0010557489 residue: 0.0000015825 chi: 3 0.0003879296 residue: 0.0000009615 chi: 4 0.0002433835 residue: 0.0000000011 chi: 5 0.0005352163 residue: 0.0000018987 chi: 6 0.0001986340 residue: 0.0000000844 chi: 7 0.0005057903 residue: 0.0000009960 chi: 8 0.0002394017 residue: 0.0000000774 chi: 9 0.0008977871 residue: 0.0000013720 chi: 10 0.0006247497 residue: 0.0000002178 chi: 11 0.0003355099 residue: 0.0000172123 chi: 12 0.0003307592 residue: 0.0000012384 chi: 13 0.0007430129 residue: 0.0000001431 chi: 14 0.0022190637 residue: 0.0000010215 chi: 15 0.0015301020 residue: 0.0000000669 chi: 16 0.0144651523 residue: 0.0000019696 chi: 17 -0.0440428554 residue: 0.0000038803 chi: 18 0.0026942829 residue: 0.0000007793 chi: 19 0.0016321904 residue: 0.0000000913 chi: 20 0.0001813835 residue: 0.0000014431 chi: 21 0.0007523771 residue: 0.0000001570 Average number of iter. to solve lin. system: 29.5 Total CPU time :319002.3 s atom # 17 q point # 1 iter # 12 chi: 1 0.0006005226 residue: 0.0000000653 chi: 2 0.0010560588 residue: 0.0000003100 chi: 3 0.0003878987 residue: 0.0000000309 chi: 4 0.0002434319 residue: 0.0000000483 chi: 5 0.0005349821 residue: 0.0000002342 chi: 6 0.0001986572 residue: 0.0000000232 chi: 7 0.0005058136 residue: 0.0000000232 chi: 8 0.0002394533 residue: 0.0000000516 chi: 9 0.0008978063 residue: 0.0000000192 chi: 10 0.0006248174 residue: 0.0000000677 chi: 11 0.0003348110 residue: 0.0000006989 chi: 12 0.0003306813 residue: 0.0000000780 chi: 13 0.0007429970 residue: 0.0000000159 chi: 14 0.0022191485 residue: 0.0000000847 chi: 15 0.0015301601 residue: 0.0000000582 chi: 16 0.0144651077 residue: 0.0000000446 chi: 17 -0.0440424538 residue: 0.0000004016 chi: 18 0.0026943144 residue: 0.0000000316 chi: 19 0.0016322345 residue: 0.0000000442 chi: 20 0.0001815602 residue: 0.0000001767 chi: 21 0.0007523700 residue: 0.0000000071 Average number of iter. to solve lin. system: 29.3 Total CPU time :320974.0 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Reading xml data from directory: Ferrocene/Ferrocene.save/ end of file reached, closing tag not found file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file C.pbesol-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file Fe.pbesol-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3P 3D renormalized IMPORTANT: XC functional enforced from input : Exchange-correlation= PBE ( 1 4 3 4 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1199 639 167 176675 68793 9157 Max 1200 640 168 176680 68798 9160 Sum 38393 20461 5345 5653693 2201421 293027 negative rho (up, down): 1.544E-04 2.103E-04 Reading collected, re-writing distributed wavefunctions ===================================================================== PERTURBED ATOM # 20 site n. atom mass positions (alat units) 20 C 12.0107 tau(20) = ( 0.55270 0.45115 0.35393 ) ===================================================================== The grid of q-points ( 1, 1, 1) ( 1 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 1.000000000 =-------------------------------------------------------------= Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 ) =-------------------------------------------------------------= WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff =12211.5774 ( 176680 G-vectors) FFT grid: (225,225,225) G cutoff = 6512.8413 ( 68798 G-vectors) smooth grid: (162,162,162) Number of k (and k+q if q/=0) points = 128 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 7) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 10) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 11) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 13) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 16) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 19) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 21) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 22) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 23) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 24) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 25) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 26) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 27) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 28) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 29) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 30) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 31) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 32) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 34) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 35) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 36) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 37) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 38) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 39) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 40) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 41) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 42) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 43) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 44) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 45) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 46) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 47) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 48) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 49) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 51) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 53) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 55) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 56) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 57) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 59) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 60) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 61) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 62) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 64) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 65) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 66) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 67) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 68) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 69) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 70) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 71) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 72) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 73) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 74) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 75) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 76) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 77) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 79) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 81) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 82) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 83) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 84) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 85) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 87) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 88) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 89) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 90) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 91) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 93) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 94) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 95) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 97) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 99) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 100) = ( -0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 101) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 102) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 103) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 104) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 105) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 106) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 107) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 108) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 109) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 110) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 111) = ( -0.5000000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 112) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 113) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 115) = ( -0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 116) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 117) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 118) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 119) = ( -0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 120) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 121) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 122) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 123) = ( -0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 124) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 125) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 126) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 127) = ( -0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 3d13h39m CPU 3d17h26m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 20 q point # 1 iter # 1 chi: 1 -0.0000054537 chi: 2 0.0053067923 chi: 3 0.0004133617 chi: 4 -0.0000040335 chi: 5 0.0045410526 chi: 6 0.0000568746 chi: 7 0.0027200649 chi: 8 0.0000705061 chi: 9 0.0042515230 chi: 10 0.0000098932 chi: 11 0.0390650926 chi: 12 0.0444440743 chi: 13 0.0002343963 chi: 14 0.0021802171 chi: 15 0.0009099932 chi: 16 0.0003577367 chi: 17 0.0008183556 chi: 18 0.0596644603 chi: 19 0.0002119876 chi: 20 -0.2222747510 chi: 21 0.0321442075 Average number of iter. to solve lin. system: 62.0 Total CPU time :325948.0 s atom # 20 q point # 1 iter # 2 chi: 1 0.0012225499 residue: 0.0012280036 chi: 2 0.0054341884 residue: 0.0001273961 chi: 3 0.0034624125 residue: 0.0030490508 chi: 4 0.0009677960 residue: 0.0009718295 chi: 5 0.0090290191 residue: 0.0044879665 chi: 6 0.0015798264 residue: 0.0015229518 chi: 7 0.0077813703 residue: 0.0050613054 chi: 8 0.0016037294 residue: 0.0015332232 chi: 9 0.0040609474 residue: 0.0001905756 chi: 10 0.0012581789 residue: 0.0012482857 chi: 11 -0.0351254013 residue: 0.0741904939 chi: 12 0.0326286038 residue: 0.0118154706 chi: 13 0.0011982860 residue: 0.0009638897 chi: 14 0.0025517834 residue: 0.0003715663 chi: 15 0.0007973713 residue: 0.0001126219 chi: 16 0.0026917875 residue: 0.0023340508 chi: 17 0.0006951939 residue: 0.0001231617 chi: 18 0.0353505123 residue: 0.0243139480 chi: 19 0.0017956248 residue: 0.0015836372 chi: 20 -0.1290928614 residue: 0.0931818897 chi: 21 0.0164943249 residue: 0.0156498826 Average number of iter. to solve lin. system: 31.3 Total CPU time :328063.4 s atom # 20 q point # 1 iter # 3 chi: 1 0.0007620846 residue: 0.0004604652 chi: 2 -0.0010528518 residue: 0.0064870403 chi: 3 -0.0012321841 residue: 0.0046945965 chi: 4 0.0006963959 residue: 0.0002714002 chi: 5 0.0008903136 residue: 0.0081387055 chi: 6 0.0012971032 residue: 0.0002827232 chi: 7 0.0012877095 residue: 0.0064936607 chi: 8 0.0012253533 residue: 0.0003783760 chi: 9 -0.0008551394 residue: 0.0049160868 chi: 10 0.0007065940 residue: 0.0005515849 chi: 11 0.0343526906 residue: 0.0694780919 chi: 12 0.0232190574 residue: 0.0094095464 chi: 13 0.0014451762 residue: 0.0002468902 chi: 14 -0.0017639731 residue: 0.0043157565 chi: 15 0.0003687498 residue: 0.0004286215 chi: 16 -0.0033528032 residue: 0.0060445907 chi: 17 0.0003388580 residue: 0.0003563360 chi: 18 0.0274157260 residue: 0.0079347863 chi: 19 0.0020721217 residue: 0.0002764969 chi: 20 -0.1322219186 residue: 0.0031290573 chi: 21 0.0155039087 residue: 0.0009904161 Average number of iter. to solve lin. system: 27.0 Total CPU time :329998.1 s atom # 20 q point # 1 iter # 4 chi: 1 0.0006127555 residue: 0.0001493291 chi: 2 0.0054821988 residue: 0.0065350506 chi: 3 0.0026360343 residue: 0.0038682184 chi: 4 0.0005554132 residue: 0.0001409826 chi: 5 0.0061840368 residue: 0.0052937232 chi: 6 0.0012312553 residue: 0.0000658479 chi: 7 0.0049277735 residue: 0.0036400640 chi: 8 0.0013001822 residue: 0.0000748289 chi: 9 0.0039303460 residue: 0.0047854853 chi: 10 0.0006733991 residue: 0.0000331949 chi: 11 -0.0183690686 residue: 0.0527217592 chi: 12 0.0239718319 residue: 0.0007527745 chi: 13 0.0021409005 residue: 0.0006957243 chi: 14 0.0036875589 residue: 0.0054515320 chi: 15 0.0004392177 residue: 0.0000704679 chi: 16 0.0036975470 residue: 0.0070503502 chi: 17 0.0002561429 residue: 0.0000827150 chi: 18 0.0282857794 residue: 0.0008700534 chi: 19 0.0024247817 residue: 0.0003526600 chi: 20 -0.1219334248 residue: 0.0102884938 chi: 21 0.0147317466 residue: 0.0007721621 Average number of iter. to solve lin. system: 29.0 Total CPU time :332029.4 s atom # 20 q point # 1 iter # 5 chi: 1 0.0005265780 residue: 0.0000861775 chi: 2 0.0013745479 residue: 0.0041076509 chi: 3 0.0000921601 residue: 0.0025438742 chi: 4 0.0004524779 residue: 0.0001029353 chi: 5 0.0027711477 residue: 0.0034128891 chi: 6 0.0009307156 residue: 0.0003005397 chi: 7 0.0022248250 residue: 0.0027029485 chi: 8 0.0009634600 residue: 0.0003367222 chi: 9 0.0010259527 residue: 0.0029043933 chi: 10 0.0004690758 residue: 0.0002043233 chi: 11 0.0159554657 residue: 0.0343245342 chi: 12 0.0205096345 residue: 0.0034621974 chi: 13 0.0020335274 residue: 0.0001073731 chi: 14 0.0009795491 residue: 0.0027080097 chi: 15 0.0002368563 residue: 0.0002023614 chi: 16 0.0002055880 residue: 0.0034919591 chi: 17 0.0001139158 residue: 0.0001422271 chi: 18 0.0252061752 residue: 0.0030796042 chi: 19 0.0023649494 residue: 0.0000598322 chi: 20 -0.1234289900 residue: 0.0014955652 chi: 21 0.0141179200 residue: 0.0006138266 Average number of iter. to solve lin. system: 27.5 Total CPU time :334088.8 s atom # 20 q point # 1 iter # 6 chi: 1 0.0005526419 residue: 0.0000260639 chi: 2 0.0018479725 residue: 0.0004734246 chi: 3 0.0003786576 residue: 0.0002864975 chi: 4 0.0004923121 residue: 0.0000398342 chi: 5 0.0030621140 residue: 0.0002909663 chi: 6 0.0010210288 residue: 0.0000903132 chi: 7 0.0025313910 residue: 0.0003065660 chi: 8 0.0010386145 residue: 0.0000751544 chi: 9 0.0013468629 residue: 0.0003209103 chi: 10 0.0005258989 residue: 0.0000568231 chi: 11 0.0120659830 residue: 0.0038894826 chi: 12 0.0217325537 residue: 0.0012229193 chi: 13 0.0019151438 residue: 0.0001183835 chi: 14 0.0010895354 residue: 0.0001099863 chi: 15 0.0002770265 residue: 0.0000401702 chi: 16 0.0003762735 residue: 0.0001706855 chi: 17 0.0001670834 residue: 0.0000531675 chi: 18 0.0262687706 residue: 0.0010625954 chi: 19 0.0022762276 residue: 0.0000887219 chi: 20 -0.1244610779 residue: 0.0010320879 chi: 21 0.0144132755 residue: 0.0002953555 Average number of iter. to solve lin. system: 27.5 Total CPU time :336144.8 s atom # 20 q point # 1 iter # 7 chi: 1 0.0005542126 residue: 0.0000015707 chi: 2 0.0021963256 residue: 0.0003483531 chi: 3 0.0006139062 residue: 0.0002352485 chi: 4 0.0004963929 residue: 0.0000040808 chi: 5 0.0034086632 residue: 0.0003465492 chi: 6 0.0010518176 residue: 0.0000307888 chi: 7 0.0027961425 residue: 0.0002647515 chi: 8 0.0010741075 residue: 0.0000354930 chi: 9 0.0015977864 residue: 0.0002509235 chi: 10 0.0005444814 residue: 0.0000185825 chi: 11 0.0089253740 residue: 0.0031406091 chi: 12 0.0220124736 residue: 0.0002799199 chi: 13 0.0019198279 residue: 0.0000046840 chi: 14 0.0012975788 residue: 0.0002080434 chi: 15 0.0002999557 residue: 0.0000229292 chi: 16 0.0006627730 residue: 0.0002864995 chi: 17 0.0001873479 residue: 0.0000202645 chi: 18 0.0265005413 residue: 0.0002317707 chi: 19 0.0022753762 residue: 0.0000008513 chi: 20 -0.1242065351 residue: 0.0002545428 chi: 21 0.0144750070 residue: 0.0000617315 Average number of iter. to solve lin. system: 28.0 Total CPU time :338232.5 s atom # 20 q point # 1 iter # 8 chi: 1 0.0005492649 residue: 0.0000049477 chi: 2 0.0022132998 residue: 0.0000169742 chi: 3 0.0006220986 residue: 0.0000081925 chi: 4 0.0004931507 residue: 0.0000032422 chi: 5 0.0034090579 residue: 0.0000003947 chi: 6 0.0010488323 residue: 0.0000029854 chi: 7 0.0027704307 residue: 0.0000257118 chi: 8 0.0010729827 residue: 0.0000011248 chi: 9 0.0016255484 residue: 0.0000277621 chi: 10 0.0005384858 residue: 0.0000059956 chi: 11 0.0088934160 residue: 0.0000319580 chi: 12 0.0219292345 residue: 0.0000832391 chi: 13 0.0019318588 residue: 0.0000120309 chi: 14 0.0013384388 residue: 0.0000408600 chi: 15 0.0002958716 residue: 0.0000040841 chi: 16 0.0007219667 residue: 0.0000591937 chi: 17 0.0001802790 residue: 0.0000070689 chi: 18 0.0264386817 residue: 0.0000618595 chi: 19 0.0022817808 residue: 0.0000064046 chi: 20 -0.1241453949 residue: 0.0000611402 chi: 21 0.0144635804 residue: 0.0000114266 Average number of iter. to solve lin. system: 28.5 Total CPU time :340336.7 s atom # 20 q point # 1 iter # 9 chi: 1 0.0005505046 residue: 0.0000012397 chi: 2 0.0021717703 residue: 0.0000415296 chi: 3 0.0006014746 residue: 0.0000206241 chi: 4 0.0004940182 residue: 0.0000008675 chi: 5 0.0033943212 residue: 0.0000147367 chi: 6 0.0010459124 residue: 0.0000029198 chi: 7 0.0027523375 residue: 0.0000180932 chi: 8 0.0010689514 residue: 0.0000040313 chi: 9 0.0016051538 residue: 0.0000203946 chi: 10 0.0005379728 residue: 0.0000005130 chi: 11 0.0091443004 residue: 0.0002508845 chi: 12 0.0219145649 residue: 0.0000146696 chi: 13 0.0019314653 residue: 0.0000003935 chi: 14 0.0013142729 residue: 0.0000241659 chi: 15 0.0002954420 residue: 0.0000004295 chi: 16 0.0006999361 residue: 0.0000220305 chi: 17 0.0001802024 residue: 0.0000000766 chi: 18 0.0264230433 residue: 0.0000156385 chi: 19 0.0022820746 residue: 0.0000002938 chi: 20 -0.1241779893 residue: 0.0000325945 chi: 21 0.0144591146 residue: 0.0000044658 Average number of iter. to solve lin. system: 29.5 Total CPU time :342492.8 s atom # 20 q point # 1 iter # 10 chi: 1 0.0005505720 residue: 0.0000000674 chi: 2 0.0021814758 residue: 0.0000097056 chi: 3 0.0006097304 residue: 0.0000082558 chi: 4 0.0004950111 residue: 0.0000009929 chi: 5 0.0034065512 residue: 0.0000122300 chi: 6 0.0010485757 residue: 0.0000026633 chi: 7 0.0027594103 residue: 0.0000070728 chi: 8 0.0010707467 residue: 0.0000017953 chi: 9 0.0016156197 residue: 0.0000104659 chi: 10 0.0005396134 residue: 0.0000016406 chi: 11 0.0090337309 residue: 0.0001105695 chi: 12 0.0219366322 residue: 0.0000220672 chi: 13 0.0019311947 residue: 0.0000002706 chi: 14 0.0013202081 residue: 0.0000059352 chi: 15 0.0002960678 residue: 0.0000006257 chi: 16 0.0007137629 residue: 0.0000138268 chi: 17 0.0001813706 residue: 0.0000011682 chi: 18 0.0264417852 residue: 0.0000187420 chi: 19 0.0022821484 residue: 0.0000000739 chi: 20 -0.1241995756 residue: 0.0000215863 chi: 21 0.0144638577 residue: 0.0000047431 Average number of iter. to solve lin. system: 30.0 Total CPU time :344716.4 s atom # 20 q point # 1 iter # 11 chi: 1 0.0005503468 residue: 0.0000002252 chi: 2 0.0021678319 residue: 0.0000136439 chi: 3 0.0006038580 residue: 0.0000058724 chi: 4 0.0004949762 residue: 0.0000000349 chi: 5 0.0034025635 residue: 0.0000039877 chi: 6 0.0010484666 residue: 0.0000001092 chi: 7 0.0027529384 residue: 0.0000064719 chi: 8 0.0010702743 residue: 0.0000004724 chi: 9 0.0016094577 residue: 0.0000061620 chi: 10 0.0005395201 residue: 0.0000000933 chi: 11 0.0091127289 residue: 0.0000789979 chi: 12 0.0219315202 residue: 0.0000051120 chi: 13 0.0019313255 residue: 0.0000001308 chi: 14 0.0013122886 residue: 0.0000079195 chi: 15 0.0002956568 residue: 0.0000004110 chi: 16 0.0007079598 residue: 0.0000058031 chi: 17 0.0001814193 residue: 0.0000000487 chi: 18 0.0264362121 residue: 0.0000055732 chi: 19 0.0022826428 residue: 0.0000004943 chi: 20 -0.1242128962 residue: 0.0000133206 chi: 21 0.0144628125 residue: 0.0000010453 Average number of iter. to solve lin. system: 29.0 Total CPU time :346895.6 s atom # 20 q point # 1 iter # 12 chi: 1 0.0005496573 residue: 0.0000006895 chi: 2 0.0021669830 residue: 0.0000008489 chi: 3 0.0006060128 residue: 0.0000021548 chi: 4 0.0004944627 residue: 0.0000005135 chi: 5 0.0034089753 residue: 0.0000064118 chi: 6 0.0010489235 residue: 0.0000004569 chi: 7 0.0027535798 residue: 0.0000006414 chi: 8 0.0010708744 residue: 0.0000006001 chi: 9 0.0016124254 residue: 0.0000029677 chi: 10 0.0005393052 residue: 0.0000002148 chi: 11 0.0090894449 residue: 0.0000232839 chi: 12 0.0219313644 residue: 0.0000001557 chi: 13 0.0019316137 residue: 0.0000002882 chi: 14 0.0013134982 residue: 0.0000012096 chi: 15 0.0002955604 residue: 0.0000000964 chi: 16 0.0007138338 residue: 0.0000058740 chi: 17 0.0001815715 residue: 0.0000001522 chi: 18 0.0264353165 residue: 0.0000008956 chi: 19 0.0022828224 residue: 0.0000001797 chi: 20 -0.1242104289 residue: 0.0000024673 chi: 21 0.0144623733 residue: 0.0000004391 Average number of iter. to solve lin. system: 31.0 Total CPU time :349047.1 s atom # 20 q point # 1 iter # 13 chi: 1 0.0005495566 residue: 0.0000001007 chi: 2 0.0021636991 residue: 0.0000032839 chi: 3 0.0006052227 residue: 0.0000007901 chi: 4 0.0004945072 residue: 0.0000000445 chi: 5 0.0034098917 residue: 0.0000009164 chi: 6 0.0010489993 residue: 0.0000000758 chi: 7 0.0027522994 residue: 0.0000012804 chi: 8 0.0010707037 residue: 0.0000001707 chi: 9 0.0016122392 residue: 0.0000001862 chi: 10 0.0005392483 residue: 0.0000000569 chi: 11 0.0090986310 residue: 0.0000091860 chi: 12 0.0219322438 residue: 0.0000008794 chi: 13 0.0019313334 residue: 0.0000002803 chi: 14 0.0013121727 residue: 0.0000013254 chi: 15 0.0002956395 residue: 0.0000000791 chi: 16 0.0007149788 residue: 0.0000011450 chi: 17 0.0001817759 residue: 0.0000002044 chi: 18 0.0264356852 residue: 0.0000003687 chi: 19 0.0022825512 residue: 0.0000002713 chi: 20 -0.1242151207 residue: 0.0000046918 chi: 21 0.0144622869 residue: 0.0000000864 Average number of iter. to solve lin. system: 30.0 Total CPU time :351244.0 s =--------------------------------------------= CONVERGENCE HAS BEEN REACHED =--------------------------------------------= Computing the sum over q of the response occupation matrices... q # 1 = 0.000000000 0.000000000 0.000000000 Post-processing calculation of Hubbard parameters ... Existing distances between couples of atoms: na= 1 nb= 1 dist= 0.000000 na= 1 nb= 2 dist= 2.053707 na= 1 nb= 3 dist= 4.226743 na= 1 nb= 4 dist= 5.094189 na= 1 nb= 5 dist= 6.304381 na= 1 nb= 6 dist= 8.226827 na= 1 nb= 7 dist= 6.344027 na= 1 nb= 8 dist= 8.278730 na= 1 nb= 9 dist= 4.257705 na= 1 nb= 10 dist= 5.110518 na= 1 nb= 11 dist= 5.522682 na= 1 nb= 12 dist= 8.632112 na= 1 nb= 13 dist= 9.636414 na= 1 nb= 14 dist= 7.240195 na= 1 nb= 15 dist= 7.105528 na= 1 nb= 16 dist= 7.404636 na= 1 nb= 17 dist= 7.375373 na= 1 nb= 18 dist= 8.999809 na= 1 nb= 19 dist= 10.081793 na= 1 nb= 20 dist= 9.502529 na= 1 nb= 21 dist= 11.044112 na= 2 nb= 1 dist= 2.053707 na= 2 nb= 2 dist= 0.000000 na= 2 nb= 3 dist= 2.682260 na= 2 nb= 4 dist= 4.227895 na= 2 nb= 5 dist= 4.318664 na= 2 nb= 6 dist= 6.304625 na= 2 nb= 7 dist= 4.364370 na= 2 nb= 8 dist= 6.359410 na= 2 nb= 9 dist= 2.727072 na= 2 nb= 10 dist= 4.263051 na= 2 nb= 11 dist= 4.095771 na= 2 nb= 12 dist= 7.596478 na= 2 nb= 13 dist= 8.558908 na= 2 nb= 14 dist= 6.792831 na= 2 nb= 15 dist= 7.146717 na= 2 nb= 16 dist= 6.965506 na= 2 nb= 17 dist= 7.413193 na= 2 nb= 18 dist= 8.017728 na= 2 nb= 19 dist= 9.076847 na= 2 nb= 20 dist= 8.189916 na= 2 nb= 21 dist= 9.503353 na= 3 nb= 1 dist= 4.226743 na= 3 nb= 2 dist= 2.682260 na= 3 nb= 3 dist= 0.000000 na= 3 nb= 4 dist= 2.052661 na= 3 nb= 5 dist= 2.681071 na= 3 nb= 6 dist= 4.225705 na= 3 nb= 7 dist= 4.395389 na= 3 nb= 8 dist= 6.367522 na= 3 nb= 9 dist= 4.395837 na= 3 nb= 10 dist= 6.368098 na= 3 nb= 11 dist= 4.357709 na= 3 nb= 12 dist= 7.085831 na= 3 nb= 13 dist= 7.432538 na= 3 nb= 14 dist= 7.085733 na= 3 nb= 15 dist= 7.432142 na= 3 nb= 16 dist= 8.023244 na= 3 nb= 17 dist= 9.012089 na= 3 nb= 18 dist= 8.715296 na= 3 nb= 19 dist= 10.029454 na= 3 nb= 20 dist= 8.022423 na= 3 nb= 21 dist= 9.011277 na= 4 nb= 1 dist= 5.094189 na= 4 nb= 2 dist= 4.227895 na= 4 nb= 3 dist= 2.052661 na= 4 nb= 4 dist= 0.000000 na= 4 nb= 5 dist= 4.226955 na= 4 nb= 6 dist= 5.093339 na= 4 nb= 7 dist= 6.378345 na= 4 nb= 8 dist= 8.285016 na= 4 nb= 9 dist= 6.378686 na= 4 nb= 10 dist= 8.285501 na= 4 nb= 11 dist= 5.778903 na= 4 nb= 12 dist= 7.594180 na= 4 nb= 13 dist= 7.483659 na= 4 nb= 14 dist= 7.589501 na= 4 nb= 15 dist= 7.474261 na= 4 nb= 16 dist= 9.078883 na= 4 nb= 17 dist= 10.090270 na= 4 nb= 18 dist= 10.026592 na= 4 nb= 19 dist= 11.558216 na= 4 nb= 20 dist= 9.084526 na= 4 nb= 21 dist= 10.100484 na= 5 nb= 1 dist= 6.304381 na= 5 nb= 2 dist= 4.318664 na= 5 nb= 3 dist= 2.681071 na= 5 nb= 4 dist= 4.226955 na= 5 nb= 5 dist= 0.000000 na= 5 nb= 6 dist= 2.053775 na= 5 nb= 7 dist= 2.727503 na= 5 nb= 8 dist= 4.263271 na= 5 nb= 9 dist= 4.364993 na= 5 nb= 10 dist= 6.359732 na= 5 nb= 11 dist= 4.100985 na= 5 nb= 12 dist= 6.788105 na= 5 nb= 13 dist= 7.132967 na= 5 nb= 14 dist= 7.598554 na= 5 nb= 15 dist= 8.557895 na= 5 nb= 16 dist= 8.203596 na= 5 nb= 17 dist= 9.521052 na= 5 nb= 18 dist= 8.031560 na= 5 nb= 19 dist= 9.095735 na= 5 nb= 20 dist= 6.968030 na= 5 nb= 21 dist= 7.412921 na= 6 nb= 1 dist= 8.226827 na= 6 nb= 2 dist= 6.304625 na= 6 nb= 3 dist= 4.225705 na= 6 nb= 4 dist= 5.093339 na= 6 nb= 5 dist= 2.053775 na= 6 nb= 6 dist= 0.000000 na= 6 nb= 7 dist= 4.258054 na= 6 nb= 8 dist= 5.110378 na= 6 nb= 9 dist= 6.344620 na= 6 nb= 10 dist= 8.278938 na= 6 nb= 11 dist= 5.531047 na= 6 nb= 12 dist= 7.237864 na= 6 nb= 13 dist= 7.089621 na= 6 nb= 14 dist= 8.633277 na= 6 nb= 15 dist= 9.629787 na= 6 nb= 16 dist= 9.519736 na= 6 nb= 17 dist= 11.064029 na= 6 nb= 18 dist= 9.024313 na= 6 nb= 19 dist= 10.114942 na= 6 nb= 20 dist= 7.418653 na= 6 nb= 21 dist= 7.391108 na= 7 nb= 1 dist= 6.344027 na= 7 nb= 2 dist= 4.364370 na= 7 nb= 3 dist= 4.395389 na= 7 nb= 4 dist= 6.378345 na= 7 nb= 5 dist= 2.727503 na= 7 nb= 6 dist= 4.258054 na= 7 nb= 7 dist= 0.000000 na= 7 nb= 8 dist= 2.052408 na= 7 nb= 9 dist= 2.688876 na= 7 nb= 10 dist= 4.251567 na= 7 nb= 11 dist= 3.974954 na= 7 nb= 12 dist= 7.474352 na= 7 nb= 13 dist= 8.437427 na= 7 nb= 14 dist= 7.951761 na= 7 nb= 15 dist= 9.236499 na= 7 nb= 16 dist= 7.610273 na= 7 nb= 17 dist= 8.651724 na= 7 nb= 18 dist= 7.095272 na= 7 nb= 19 dist= 7.606732 na= 7 nb= 20 dist= 6.787109 na= 7 nb= 21 dist= 7.230859 na= 8 nb= 1 dist= 8.278730 na= 8 nb= 2 dist= 6.359410 na= 8 nb= 3 dist= 6.367522 na= 8 nb= 4 dist= 8.285016 na= 8 nb= 5 dist= 4.263271 na= 8 nb= 6 dist= 5.110378 na= 8 nb= 7 dist= 2.052408 na= 8 nb= 8 dist= 0.000000 na= 8 nb= 9 dist= 4.251918 na= 8 nb= 10 dist= 5.156595 na= 8 nb= 11 dist= 5.381645 na= 8 nb= 12 dist= 8.444007 na= 8 nb= 13 dist= 9.429074 na= 8 nb= 14 dist= 9.238937 na= 8 nb= 15 dist= 10.764063 na= 8 nb= 16 dist= 8.577879 na= 8 nb= 17 dist= 9.660145 na= 8 nb= 18 dist= 7.449563 na= 8 nb= 19 dist= 7.504525 na= 8 nb= 20 dist= 7.139791 na= 8 nb= 21 dist= 7.090082 na= 9 nb= 1 dist= 4.257705 na= 9 nb= 2 dist= 2.727072 na= 9 nb= 3 dist= 4.395837 na= 9 nb= 4 dist= 6.378686 na= 9 nb= 5 dist= 4.364993 na= 9 nb= 6 dist= 6.344620 na= 9 nb= 7 dist= 2.688876 na= 9 nb= 8 dist= 4.251918 na= 9 nb= 9 dist= 0.000000 na= 9 nb= 10 dist= 2.052161 na= 9 nb= 11 dist= 3.974009 na= 9 nb= 12 dist= 7.946166 na= 9 nb= 13 dist= 9.228054 na= 9 nb= 14 dist= 7.486437 na= 9 nb= 15 dist= 8.458711 na= 9 nb= 16 dist= 6.801451 na= 9 nb= 17 dist= 7.257055 na= 9 nb= 18 dist= 7.088223 na= 9 nb= 19 dist= 7.595229 na= 9 nb= 20 dist= 7.591651 na= 9 nb= 21 dist= 8.622025 na= 10 nb= 1 dist= 5.110518 na= 10 nb= 2 dist= 4.263051 na= 10 nb= 3 dist= 6.368098 na= 10 nb= 4 dist= 8.285501 na= 10 nb= 5 dist= 6.359732 na= 10 nb= 6 dist= 8.278938 na= 10 nb= 7 dist= 4.251567 na= 10 nb= 8 dist= 5.156595 na= 10 nb= 9 dist= 2.052161 na= 10 nb= 10 dist= 0.000000 na= 10 nb= 11 dist= 5.377752 na= 10 nb= 12 dist= 9.230447 na= 10 nb= 13 dist= 10.753571 na= 10 nb= 14 dist= 8.457441 na= 10 nb= 15 dist= 9.456096 na= 10 nb= 16 dist= 7.153498 na= 10 nb= 17 dist= 7.121459 na= 10 nb= 18 dist= 7.432999 na= 10 nb= 19 dist= 7.478489 na= 10 nb= 20 dist= 8.550361 na= 10 nb= 21 dist= 9.618228 na= 11 nb= 1 dist= 5.522682 na= 11 nb= 2 dist= 4.095771 na= 11 nb= 3 dist= 4.357709 na= 11 nb= 4 dist= 5.778903 na= 11 nb= 5 dist= 4.100985 na= 11 nb= 6 dist= 5.531047 na= 11 nb= 7 dist= 3.974954 na= 11 nb= 8 dist= 5.381645 na= 11 nb= 9 dist= 3.974009 na= 11 nb= 10 dist= 5.377752 na= 11 nb= 11 dist= 0.000000 na= 11 nb= 12 dist= 3.972167 na= 11 nb= 13 dist= 5.375850 na= 11 nb= 14 dist= 3.976827 na= 11 nb= 15 dist= 5.382463 na= 11 nb= 16 dist= 4.102636 na= 11 nb= 17 dist= 5.533033 na= 11 nb= 18 dist= 4.357603 na= 11 nb= 19 dist= 5.779354 na= 11 nb= 20 dist= 4.094152 na= 11 nb= 21 dist= 5.521456 na= 12 nb= 1 dist= 8.632112 na= 12 nb= 2 dist= 7.596478 na= 12 nb= 3 dist= 7.085831 na= 12 nb= 4 dist= 7.594180 na= 12 nb= 5 dist= 6.788105 na= 12 nb= 6 dist= 7.237864 na= 12 nb= 7 dist= 7.474352 na= 12 nb= 8 dist= 8.444007 na= 12 nb= 9 dist= 7.946166 na= 12 nb= 10 dist= 9.230447 na= 12 nb= 11 dist= 3.972167 na= 12 nb= 12 dist= 0.000000 na= 12 nb= 13 dist= 2.052202 na= 12 nb= 14 dist= 2.688802 na= 12 nb= 15 dist= 4.251764 na= 12 nb= 16 dist= 4.364648 na= 12 nb= 17 dist= 6.344319 na= 12 nb= 18 dist= 4.395852 na= 12 nb= 19 dist= 6.378799 na= 12 nb= 20 dist= 2.727640 na= 12 nb= 21 dist= 4.258407 na= 13 nb= 1 dist= 9.636414 na= 13 nb= 2 dist= 8.558908 na= 13 nb= 3 dist= 7.432538 na= 13 nb= 4 dist= 7.483659 na= 13 nb= 5 dist= 7.132967 na= 13 nb= 6 dist= 7.089621 na= 13 nb= 7 dist= 8.437427 na= 13 nb= 8 dist= 9.429074 na= 13 nb= 9 dist= 9.228054 na= 13 nb= 10 dist= 10.753571 na= 13 nb= 11 dist= 5.375850 na= 13 nb= 12 dist= 2.052202 na= 13 nb= 13 dist= 0.000000 na= 13 nb= 14 dist= 4.251624 na= 13 nb= 15 dist= 5.156529 na= 13 nb= 16 dist= 6.359416 na= 13 nb= 17 dist= 8.278670 na= 13 nb= 18 dist= 6.368101 na= 13 nb= 19 dist= 8.285668 na= 13 nb= 20 dist= 4.263523 na= 13 nb= 21 dist= 5.111229 na= 14 nb= 1 dist= 7.240195 na= 14 nb= 2 dist= 6.792831 na= 14 nb= 3 dist= 7.085733 na= 14 nb= 4 dist= 7.589501 na= 14 nb= 5 dist= 7.598554 na= 14 nb= 6 dist= 8.633277 na= 14 nb= 7 dist= 7.951761 na= 14 nb= 8 dist= 9.238937 na= 14 nb= 9 dist= 7.486437 na= 14 nb= 10 dist= 8.457441 na= 14 nb= 11 dist= 3.976827 na= 14 nb= 12 dist= 2.688802 na= 14 nb= 13 dist= 4.251624 na= 14 nb= 14 dist= 0.000000 na= 14 nb= 15 dist= 2.052438 na= 14 nb= 16 dist= 2.726952 na= 14 nb= 17 dist= 4.257605 na= 14 nb= 18 dist= 4.395195 na= 14 nb= 19 dist= 6.377966 na= 14 nb= 20 dist= 4.364733 na= 14 nb= 21 dist= 6.344460 na= 15 nb= 1 dist= 7.105528 na= 15 nb= 2 dist= 7.146717 na= 15 nb= 3 dist= 7.432142 na= 15 nb= 4 dist= 7.474261 na= 15 nb= 5 dist= 8.557895 na= 15 nb= 6 dist= 9.629787 na= 15 nb= 7 dist= 9.236499 na= 15 nb= 8 dist= 10.764063 na= 15 nb= 9 dist= 8.458711 na= 15 nb= 10 dist= 9.456096 na= 15 nb= 11 dist= 5.382463 na= 15 nb= 12 dist= 4.251764 na= 15 nb= 13 dist= 5.156529 na= 15 nb= 14 dist= 2.052438 na= 15 nb= 15 dist= 0.000000 na= 15 nb= 16 dist= 4.262837 na= 15 nb= 17 dist= 5.109971 na= 15 nb= 18 dist= 6.367500 na= 15 nb= 19 dist= 8.284710 na= 15 nb= 20 dist= 6.359811 na= 15 nb= 21 dist= 8.279201 na= 16 nb= 1 dist= 7.404636 na= 16 nb= 2 dist= 6.965506 na= 16 nb= 3 dist= 8.023244 na= 16 nb= 4 dist= 9.078883 na= 16 nb= 5 dist= 8.203596 na= 16 nb= 6 dist= 9.519736 na= 16 nb= 7 dist= 7.610273 na= 16 nb= 8 dist= 8.577879 na= 16 nb= 9 dist= 6.801451 na= 16 nb= 10 dist= 7.153498 na= 16 nb= 11 dist= 4.102636 na= 16 nb= 12 dist= 4.364648 na= 16 nb= 13 dist= 6.359416 na= 16 nb= 14 dist= 2.726952 na= 16 nb= 15 dist= 4.262837 na= 16 nb= 16 dist= 0.000000 na= 16 nb= 17 dist= 2.053801 na= 16 nb= 18 dist= 2.681252 na= 16 nb= 19 dist= 4.226873 na= 16 nb= 20 dist= 4.318792 na= 16 nb= 21 dist= 6.304593 na= 17 nb= 1 dist= 7.375373 na= 17 nb= 2 dist= 7.413193 na= 17 nb= 3 dist= 9.012089 na= 17 nb= 4 dist= 10.090270 na= 17 nb= 5 dist= 9.521052 na= 17 nb= 6 dist= 11.064029 na= 17 nb= 7 dist= 8.651724 na= 17 nb= 8 dist= 9.660145 na= 17 nb= 9 dist= 7.257055 na= 17 nb= 10 dist= 7.121459 na= 17 nb= 11 dist= 5.533033 na= 17 nb= 12 dist= 6.344319 na= 17 nb= 13 dist= 8.278670 na= 17 nb= 14 dist= 4.257605 na= 17 nb= 15 dist= 5.109971 na= 17 nb= 16 dist= 2.053801 na= 17 nb= 17 dist= 0.000000 na= 17 nb= 18 dist= 4.225790 na= 17 nb= 19 dist= 5.092983 na= 17 nb= 20 dist= 6.304687 na= 17 nb= 21 dist= 8.226956 na= 18 nb= 1 dist= 8.999809 na= 18 nb= 2 dist= 8.017728 na= 18 nb= 3 dist= 8.715296 na= 18 nb= 4 dist= 10.026592 na= 18 nb= 5 dist= 8.031560 na= 18 nb= 6 dist= 9.024313 na= 18 nb= 7 dist= 7.095272 na= 18 nb= 8 dist= 7.449563 na= 18 nb= 9 dist= 7.088223 na= 18 nb= 10 dist= 7.432999 na= 18 nb= 11 dist= 4.357603 na= 18 nb= 12 dist= 4.395852 na= 18 nb= 13 dist= 6.368101 na= 18 nb= 14 dist= 4.395195 na= 18 nb= 15 dist= 6.367500 na= 18 nb= 16 dist= 2.681252 na= 18 nb= 17 dist= 4.225790 na= 18 nb= 18 dist= 0.000000 na= 18 nb= 19 dist= 2.052572 na= 18 nb= 20 dist= 2.682108 na= 18 nb= 21 dist= 4.226651 na= 19 nb= 1 dist= 10.081793 na= 19 nb= 2 dist= 9.076847 na= 19 nb= 3 dist= 10.029454 na= 19 nb= 4 dist= 11.558216 na= 19 nb= 5 dist= 9.095735 na= 19 nb= 6 dist= 10.114942 na= 19 nb= 7 dist= 7.606732 na= 19 nb= 8 dist= 7.504525 na= 19 nb= 9 dist= 7.595229 na= 19 nb= 10 dist= 7.478489 na= 19 nb= 11 dist= 5.779354 na= 19 nb= 12 dist= 6.378799 na= 19 nb= 13 dist= 8.285668 na= 19 nb= 14 dist= 6.377966 na= 19 nb= 15 dist= 8.284710 na= 19 nb= 16 dist= 4.226873 na= 19 nb= 17 dist= 5.092983 na= 19 nb= 18 dist= 2.052572 na= 19 nb= 19 dist= 0.000000 na= 19 nb= 20 dist= 4.227896 na= 19 nb= 21 dist= 5.094401 na= 20 nb= 1 dist= 9.502529 na= 20 nb= 2 dist= 8.189916 na= 20 nb= 3 dist= 8.022423 na= 20 nb= 4 dist= 9.084526 na= 20 nb= 5 dist= 6.968030 na= 20 nb= 6 dist= 7.418653 na= 20 nb= 7 dist= 6.787109 na= 20 nb= 8 dist= 7.139791 na= 20 nb= 9 dist= 7.591651 na= 20 nb= 10 dist= 8.550361 na= 20 nb= 11 dist= 4.094152 na= 20 nb= 12 dist= 2.727640 na= 20 nb= 13 dist= 4.263523 na= 20 nb= 14 dist= 4.364733 na= 20 nb= 15 dist= 6.359811 na= 20 nb= 16 dist= 4.318792 na= 20 nb= 17 dist= 6.304687 na= 20 nb= 18 dist= 2.682108 na= 20 nb= 19 dist= 4.227896 na= 20 nb= 20 dist= 0.000000 na= 20 nb= 21 dist= 2.053739 na= 21 nb= 1 dist= 11.044112 na= 21 nb= 2 dist= 9.503353 na= 21 nb= 3 dist= 9.011277 na= 21 nb= 4 dist= 10.100484 na= 21 nb= 5 dist= 7.412921 na= 21 nb= 6 dist= 7.391108 na= 21 nb= 7 dist= 7.230859 na= 21 nb= 8 dist= 7.090082 na= 21 nb= 9 dist= 8.622025 na= 21 nb= 10 dist= 9.618228 na= 21 nb= 11 dist= 5.521456 na= 21 nb= 12 dist= 4.258407 na= 21 nb= 13 dist= 5.111229 na= 21 nb= 14 dist= 6.344460 na= 21 nb= 15 dist= 8.279201 na= 21 nb= 16 dist= 6.304593 na= 21 nb= 17 dist= 8.226956 na= 21 nb= 18 dist= 4.226651 na= 21 nb= 19 dist= 5.094401 na= 21 nb= 20 dist= 2.053739 na= 21 nb= 21 dist= 0.000000 Missing chi element for: na= 6 nb= 14 dist= 8.633277 Missing chi element for: na= 6 nb= 15 dist= 9.629787 Missing chi element for: na= 6 nb= 18 dist= 9.024313 Missing chi element for: na= 6 nb= 19 dist= 10.114942 Missing chi element for: na= 6 nb= 21 dist= 7.391108 Missing chi element for: na= 10 nb= 13 dist= 10.753571 Missing chi element for: na= 10 nb= 14 dist= 8.457441 Missing chi element for: na= 10 nb= 15 dist= 9.456096 Missing chi element for: na= 10 nb= 19 dist= 7.478489 Missing chi element for: na= 10 nb= 21 dist= 9.618228 Missing chi element for: na= 13 nb= 10 dist= 10.753571 Missing chi element for: na= 13 nb= 21 dist= 5.111229 Missing chi element for: na= 14 nb= 6 dist= 8.633277 Missing chi element for: na= 14 nb= 10 dist= 8.457441 Missing chi element for: na= 14 nb= 18 dist= 4.395195 Missing chi element for: na= 14 nb= 19 dist= 6.377966 Missing chi element for: na= 14 nb= 21 dist= 6.344460 Missing chi element for: na= 15 nb= 6 dist= 9.629787 Missing chi element for: na= 15 nb= 10 dist= 9.456096 Missing chi element for: na= 18 nb= 6 dist= 9.024313 Missing chi element for: na= 18 nb= 14 dist= 4.395195 Missing chi element for: na= 19 nb= 6 dist= 10.114942 Missing chi element for: na= 19 nb= 10 dist= 7.478489 Missing chi element for: na= 19 nb= 14 dist= 6.377966 Missing chi element for: na= 21 nb= 6 dist= 7.391108 Missing chi element for: na= 21 nb= 10 dist= 9.618228 Missing chi element for: na= 21 nb= 13 dist= 5.111229 Missing chi element for: na= 21 nb= 14 dist= 6.344460 Possible solutions: 1. Relax better the structure (in order to have more accurate inter-atomic distances) 2. Increase the value of the parameter eps_dist in PW/src/ldaU.f90, then recompile the pw.x and hp.x codes, and re-run the HP postprocessing step by setting compute_hp=.true. in the HP input. %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine reconstruct_full_chi (1): Reconstruction problem: some chi were not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...