Program HP v.6.7MaX starts on 9Mar2022 at 18:16:58 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 28.97s CPU 41.19s WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 1 q point # 1 iter # 1 chi: 1 -0.0574047722 chi: 2 0.0321543270 chi: 3 0.0002504227 chi: 4 0.0003589432 chi: 5 0.0008150759 chi: 6 0.0001204191 chi: 7 0.0007362542 chi: 8 0.0000956607 chi: 9 0.0002668363 chi: 10 0.0002941781 chi: 11 0.0004759929 chi: 12 0.0000323054 chi: 13 -0.0000008305 chi: 14 0.0000365409 chi: 15 -0.0000143266 chi: 16 0.0000584864 chi: 17 -0.0000093043 chi: 18 0.0000092061 chi: 19 -0.0000005979 chi: 20 -0.0000054529 chi: 21 -0.0000025256 Average number of iter. to solve lin. system: 58.7 Total CPU time : 1643.8 s atom # 1 q point # 1 iter # 2 chi: 1 -0.0495113387 residue: 0.0078934335 chi: 2 0.0164944070 residue: 0.0156599200 chi: 3 0.0022760488 residue: 0.0020256261 chi: 4 0.0017344531 residue: 0.0013755099 chi: 5 0.0007089291 residue: 0.0001061468 chi: 6 0.0009887493 residue: 0.0008683302 chi: 7 0.0010021624 residue: 0.0002659082 chi: 8 0.0009658041 residue: 0.0008701434 chi: 9 0.0015277385 residue: 0.0012609023 chi: 10 0.0016400785 residue: 0.0013459005 chi: 11 -0.0005749392 residue: 0.0010509321 chi: 12 0.0009585984 residue: 0.0009262930 chi: 13 0.0001000737 residue: 0.0001009041 chi: 14 0.0011953985 residue: 0.0011588576 chi: 15 0.0002641772 residue: 0.0002785038 chi: 16 0.0015843004 residue: 0.0015258140 chi: 17 0.0002449231 residue: 0.0002542274 chi: 18 0.0007302430 residue: 0.0007210369 chi: 19 0.0000871991 residue: 0.0000877970 chi: 20 0.0012225462 residue: 0.0012279991 chi: 21 0.0000887661 residue: 0.0000912916 Average number of iter. to solve lin. system: 28.5 Total CPU time : 2549.9 s atom # 1 q point # 1 iter # 3 chi: 1 -0.0458207684 residue: 0.0036905703 chi: 2 0.0140838916 residue: 0.0024105154 chi: 3 0.0028114373 residue: 0.0005353885 chi: 4 0.0017736330 residue: 0.0000391799 chi: 5 -0.0001709781 residue: 0.0008799072 chi: 6 0.0009195940 residue: 0.0000691553 chi: 7 0.0000158676 residue: 0.0009862948 chi: 8 0.0009181376 residue: 0.0000476665 chi: 9 0.0023561167 residue: 0.0008283781 chi: 10 0.0016282024 residue: 0.0000118761 chi: 11 0.0029443238 residue: 0.0035192630 chi: 12 0.0002316583 residue: 0.0007269401 chi: 13 0.0003295624 residue: 0.0002294888 chi: 14 0.0008927505 residue: 0.0003026479 chi: 15 0.0006837425 residue: 0.0004195653 chi: 16 0.0009006598 residue: 0.0006836406 chi: 17 0.0006795708 residue: 0.0004346477 chi: 18 0.0001677503 residue: 0.0005624927 chi: 19 0.0003390924 residue: 0.0002518934 chi: 20 0.0001004737 residue: 0.0011220726 chi: 21 0.0003347165 residue: 0.0002459504 Average number of iter. to solve lin. system: 26.5 Total CPU time : 3427.8 s atom # 1 q point # 1 iter # 4 chi: 1 -0.0430789659 residue: 0.0027418025 chi: 2 0.0150378725 residue: 0.0009539810 chi: 3 0.0034819071 residue: 0.0006704698 chi: 4 0.0016905821 residue: 0.0000830509 chi: 5 0.0012016209 residue: 0.0013725991 chi: 6 0.0007239692 residue: 0.0001956248 chi: 7 0.0010736254 residue: 0.0010577579 chi: 8 0.0007566074 residue: 0.0001615302 chi: 9 0.0031846280 residue: 0.0008285114 chi: 10 0.0016102444 residue: 0.0000179581 chi: 11 -0.0097103383 residue: 0.0126546621 chi: 12 0.0012629013 residue: 0.0010312430 chi: 13 0.0002979298 residue: 0.0000316326 chi: 14 0.0015977808 residue: 0.0007050303 chi: 15 0.0008261119 residue: 0.0001423694 chi: 16 0.0019764961 residue: 0.0010758363 chi: 17 0.0007705554 residue: 0.0000909845 chi: 18 0.0010622141 residue: 0.0008944638 chi: 19 0.0002815099 residue: 0.0000575826 chi: 20 0.0016384739 residue: 0.0015380003 chi: 21 0.0002517145 residue: 0.0000830019 Average number of iter. to solve lin. system: 28.0 Total CPU time : 4342.5 s atom # 1 q point # 1 iter # 5 chi: 1 -0.0433364967 residue: 0.0002575308 chi: 2 0.0139072700 residue: 0.0011306025 chi: 3 0.0024714980 residue: 0.0010104091 chi: 4 0.0016398241 residue: 0.0000507579 chi: 5 -0.0001452792 residue: 0.0013469001 chi: 6 0.0006848201 residue: 0.0000391491 chi: 7 0.0000887923 residue: 0.0009848331 chi: 8 0.0006913264 residue: 0.0000652810 chi: 9 0.0020038769 residue: 0.0011807512 chi: 10 0.0015287987 residue: 0.0000814457 chi: 11 0.0031860787 residue: 0.0128964170 chi: 12 0.0002540744 residue: 0.0010088268 chi: 13 0.0002070086 residue: 0.0000909212 chi: 14 0.0005724404 residue: 0.0010253405 chi: 15 0.0007009465 residue: 0.0001251653 chi: 16 0.0006369696 residue: 0.0013395265 chi: 17 0.0006680857 residue: 0.0001024697 chi: 18 0.0001747468 residue: 0.0008874673 chi: 19 0.0002295972 residue: 0.0000519127 chi: 20 0.0002839594 residue: 0.0013545145 chi: 21 0.0001916915 residue: 0.0000600230 Average number of iter. to solve lin. system: 27.1 Total CPU time : 5193.7 s atom # 1 q point # 1 iter # 6 chi: 1 -0.0436595750 residue: 0.0003230784 chi: 2 0.0142214693 residue: 0.0003141993 chi: 3 0.0025977977 residue: 0.0001262997 chi: 4 0.0016125965 residue: 0.0000272277 chi: 5 0.0000098930 residue: 0.0001551722 chi: 6 0.0007135646 residue: 0.0000287446 chi: 7 0.0001952297 residue: 0.0001064374 chi: 8 0.0007221732 residue: 0.0000308468 chi: 9 0.0021307300 residue: 0.0001268531 chi: 10 0.0015067987 residue: 0.0000220000 chi: 11 0.0017308098 residue: 0.0014552689 chi: 12 0.0003550890 residue: 0.0001010146 chi: 13 0.0002154091 residue: 0.0000084005 chi: 14 0.0007833828 residue: 0.0002109424 chi: 15 0.0006481378 residue: 0.0000528087 chi: 16 0.0008858740 residue: 0.0002489044 chi: 17 0.0006180928 residue: 0.0000499929 chi: 18 0.0002642582 residue: 0.0000895113 chi: 19 0.0002306911 residue: 0.0000010940 chi: 20 0.0003682965 residue: 0.0000843371 chi: 21 0.0002140988 residue: 0.0000224072 Average number of iter. to solve lin. system: 27.2 Total CPU time : 6003.7 s atom # 1 q point # 1 iter # 7 chi: 1 -0.0440556171 residue: 0.0003960420 chi: 2 0.0143978503 residue: 0.0001763810 chi: 3 0.0026373282 residue: 0.0000395305 chi: 4 0.0016151664 residue: 0.0000025700 chi: 5 0.0001353390 residue: 0.0001254460 chi: 6 0.0007575343 residue: 0.0000439696 chi: 7 0.0003028915 residue: 0.0001076618 chi: 8 0.0007637661 residue: 0.0000415929 chi: 9 0.0021738861 residue: 0.0000431561 chi: 10 0.0015080118 residue: 0.0000012131 chi: 11 0.0008690370 residue: 0.0008617728 chi: 12 0.0004550813 residue: 0.0000999923 chi: 13 0.0002237779 residue: 0.0000083688 chi: 14 0.0008674266 residue: 0.0000840439 chi: 15 0.0006142358 residue: 0.0000339020 chi: 16 0.0009974223 residue: 0.0001115482 chi: 17 0.0005887904 residue: 0.0000293025 chi: 18 0.0003501639 residue: 0.0000859057 chi: 19 0.0002335503 residue: 0.0000028592 chi: 20 0.0004957264 residue: 0.0001274299 chi: 21 0.0002227860 residue: 0.0000086872 Average number of iter. to solve lin. system: 28.0 Total CPU time : 6849.1 s atom # 1 q point # 1 iter # 8 chi: 1 -0.0440350433 residue: 0.0000205737 chi: 2 0.0144723033 residue: 0.0000744530 chi: 3 0.0026780345 residue: 0.0000407063 chi: 4 0.0016222188 residue: 0.0000070523 chi: 5 0.0001911745 residue: 0.0000558356 chi: 6 0.0007548635 residue: 0.0000026708 chi: 7 0.0003423074 residue: 0.0000394158 chi: 8 0.0007623773 residue: 0.0000013888 chi: 9 0.0022193839 residue: 0.0000454978 chi: 10 0.0015171393 residue: 0.0000091275 chi: 11 0.0002756700 residue: 0.0005933671 chi: 12 0.0004967882 residue: 0.0000417069 chi: 13 0.0002269854 residue: 0.0000032075 chi: 14 0.0009165545 residue: 0.0000491279 chi: 15 0.0006264937 residue: 0.0000122578 chi: 16 0.0010635524 residue: 0.0000661301 chi: 17 0.0005986934 residue: 0.0000099030 chi: 18 0.0003851977 residue: 0.0000350338 chi: 19 0.0002351693 residue: 0.0000016190 chi: 20 0.0005548504 residue: 0.0000591240 chi: 21 0.0002220340 residue: 0.0000007520 Average number of iter. to solve lin. system: 28.0 Total CPU time : 7731.5 s atom # 1 q point # 1 iter # 9 chi: 1 -0.0440401496 residue: 0.0000051063 chi: 2 0.0144692340 residue: 0.0000030694 chi: 3 0.0026741879 residue: 0.0000038467 chi: 4 0.0016241192 residue: 0.0000019004 chi: 5 0.0001912792 residue: 0.0000001047 chi: 6 0.0007523592 residue: 0.0000025043 chi: 7 0.0003432819 residue: 0.0000009746 chi: 8 0.0007598425 residue: 0.0000025347 chi: 9 0.0022141748 residue: 0.0000052091 chi: 10 0.0015191230 residue: 0.0000019837 chi: 11 0.0003036341 residue: 0.0000279642 chi: 12 0.0004966413 residue: 0.0000001469 chi: 13 0.0002255347 residue: 0.0000014506 chi: 14 0.0009107984 residue: 0.0000057561 chi: 15 0.0006287517 residue: 0.0000022580 chi: 16 0.0010591331 residue: 0.0000044193 chi: 17 0.0006004595 residue: 0.0000017661 chi: 18 0.0003848830 residue: 0.0000003146 chi: 19 0.0002338384 residue: 0.0000013310 chi: 20 0.0005550844 residue: 0.0000002340 chi: 21 0.0002196003 residue: 0.0000024337 Average number of iter. to solve lin. system: 29.0 Total CPU time : 8640.4 s atom # 1 q point # 1 iter # 10 chi: 1 -0.0440443167 residue: 0.0000041671 chi: 2 0.0144651205 residue: 0.0000041135 chi: 3 0.0026728196 residue: 0.0000013682 chi: 4 0.0016242409 residue: 0.0000001218 chi: 5 0.0001875117 residue: 0.0000037675 chi: 6 0.0007519757 residue: 0.0000003834 chi: 7 0.0003401801 residue: 0.0000031018 chi: 8 0.0007594444 residue: 0.0000003982 chi: 9 0.0022123996 residue: 0.0000017752 chi: 10 0.0015191834 residue: 0.0000000604 chi: 11 0.0003391164 residue: 0.0000354823 chi: 12 0.0004942418 residue: 0.0000023995 chi: 13 0.0002250606 residue: 0.0000004741 chi: 14 0.0009081763 residue: 0.0000026221 chi: 15 0.0006286755 residue: 0.0000000762 chi: 16 0.0010559889 residue: 0.0000031441 chi: 17 0.0006004065 residue: 0.0000000530 chi: 18 0.0003827289 residue: 0.0000021541 chi: 19 0.0002335176 residue: 0.0000003207 chi: 20 0.0005508209 residue: 0.0000042635 chi: 21 0.0002193233 residue: 0.0000002770 Average number of iter. to solve lin. system: 29.0 Total CPU time : 9571.7 s atom # 1 q point # 1 iter # 11 chi: 1 -0.0440483343 residue: 0.0000040176 chi: 2 0.0144643716 residue: 0.0000007488 chi: 3 0.0026736566 residue: 0.0000008369 chi: 4 0.0016244233 residue: 0.0000001823 chi: 5 0.0001877649 residue: 0.0000002531 chi: 6 0.0007522427 residue: 0.0000002669 chi: 7 0.0003400106 residue: 0.0000001695 chi: 8 0.0007597493 residue: 0.0000003050 chi: 9 0.0022133189 residue: 0.0000009193 chi: 10 0.0015193938 residue: 0.0000002104 chi: 11 0.0003394757 residue: 0.0000003593 chi: 12 0.0004945922 residue: 0.0000003504 chi: 13 0.0002251339 residue: 0.0000000733 chi: 14 0.0009082171 residue: 0.0000000407 chi: 15 0.0006286301 residue: 0.0000000455 chi: 16 0.0010563038 residue: 0.0000003149 chi: 17 0.0006004249 residue: 0.0000000185 chi: 18 0.0003829086 residue: 0.0000001797 chi: 19 0.0002336378 residue: 0.0000001201 chi: 20 0.0005504654 residue: 0.0000003555 chi: 21 0.0002195951 residue: 0.0000002717 Average number of iter. to solve lin. system: 30.0 Total CPU time : 10522.0 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 2h46m CPU 2h56m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 2 q point # 1 iter # 1 chi: 1 0.0321490848 chi: 2 -0.2222891145 chi: 3 0.0595401246 chi: 4 0.0002122544 chi: 5 0.0003545128 chi: 6 0.0008184914 chi: 7 0.0021571286 chi: 8 0.0009075145 chi: 9 0.0445671951 chi: 10 0.0002339824 chi: 11 0.0390349513 chi: 12 0.0042995030 chi: 13 0.0000097945 chi: 14 0.0026734913 chi: 15 0.0000690427 chi: 16 0.0045965505 chi: 17 0.0000579027 chi: 18 0.0004113739 chi: 19 -0.0000040198 chi: 20 0.0053067024 chi: 21 -0.0000053070 Average number of iter. to solve lin. system: 62.0 Total CPU time : 12555.5 s atom # 2 q point # 1 iter # 2 chi: 1 0.0164940629 residue: 0.0156550219 chi: 2 -0.1291011815 residue: 0.0931879330 chi: 3 0.0353380542 residue: 0.0242020705 chi: 4 0.0017867825 residue: 0.0015745281 chi: 5 0.0026883963 residue: 0.0023338836 chi: 6 0.0006939651 residue: 0.0001245264 chi: 7 0.0025555986 residue: 0.0003984701 chi: 8 0.0007985703 residue: 0.0001089442 chi: 9 0.0326366039 residue: 0.0119305912 chi: 10 0.0012000959 residue: 0.0009661135 chi: 11 -0.0351149144 residue: 0.0741498656 chi: 12 0.0040727746 residue: 0.0002267284 chi: 13 0.0012613219 residue: 0.0012515274 chi: 14 0.0077198996 residue: 0.0050464083 chi: 15 0.0015968794 residue: 0.0015278367 chi: 16 0.0090644998 residue: 0.0044679493 chi: 17 0.0015856971 residue: 0.0015277944 chi: 18 0.0034664060 residue: 0.0030550321 chi: 19 0.0009705337 residue: 0.0009745535 chi: 20 0.0054339331 residue: 0.0001272307 chi: 21 0.0012257841 residue: 0.0012310911 Average number of iter. to solve lin. system: 31.5 Total CPU time : 13630.0 s atom # 2 q point # 1 iter # 3 chi: 1 0.0154802291 residue: 0.0010138338 chi: 2 -0.1323027447 residue: 0.0032015632 chi: 3 0.0271914336 residue: 0.0081466206 chi: 4 0.0020728973 residue: 0.0002861147 chi: 5 -0.0035099632 residue: 0.0061983595 chi: 6 0.0003279418 residue: 0.0003660232 chi: 7 -0.0018978429 residue: 0.0044534415 chi: 8 0.0003571880 residue: 0.0004413823 chi: 9 0.0230250729 residue: 0.0096115310 chi: 10 0.0014539249 residue: 0.0002538290 chi: 11 0.0360896212 residue: 0.0712045356 chi: 12 -0.0009801708 residue: 0.0050529454 chi: 13 0.0006926661 residue: 0.0005686559 chi: 14 0.0011011083 residue: 0.0066187912 chi: 15 0.0012092233 residue: 0.0003876561 chi: 16 0.0007235236 residue: 0.0083409762 chi: 17 0.0012975841 residue: 0.0002881130 chi: 18 -0.0013506478 residue: 0.0048170538 chi: 19 0.0006920726 residue: 0.0002784610 chi: 20 -0.0012168142 residue: 0.0066507473 chi: 21 0.0007516212 residue: 0.0004741629 Average number of iter. to solve lin. system: 27.5 Total CPU time : 14615.0 s atom # 2 q point # 1 iter # 4 chi: 1 0.0146931380 residue: 0.0007870911 chi: 2 -0.1222416313 residue: 0.0100611134 chi: 3 0.0278412957 residue: 0.0006498621 chi: 4 0.0024293124 residue: 0.0003564151 chi: 5 0.0032925654 residue: 0.0068025286 chi: 6 0.0002385702 residue: 0.0000893716 chi: 7 0.0033926639 residue: 0.0052905067 chi: 8 0.0004162633 residue: 0.0000590753 chi: 9 0.0235165963 residue: 0.0004915234 chi: 10 0.0021436421 residue: 0.0006897172 chi: 11 -0.0141280983 residue: 0.0502177196 chi: 12 0.0036411024 residue: 0.0046212732 chi: 13 0.0006464208 residue: 0.0000462453 chi: 14 0.0045052997 residue: 0.0034041914 chi: 15 0.0012715736 residue: 0.0000623502 chi: 16 0.0057266836 residue: 0.0050031600 chi: 17 0.0012252318 residue: 0.0000723523 chi: 18 0.0023375596 residue: 0.0036882074 chi: 19 0.0005460799 residue: 0.0001459927 chi: 20 0.0050628730 residue: 0.0062796872 chi: 21 0.0005934834 residue: 0.0001581378 Average number of iter. to solve lin. system: 29.0 Total CPU time : 15621.5 s atom # 2 q point # 1 iter # 5 chi: 1 0.0141114577 residue: 0.0005816803 chi: 2 -0.1230202863 residue: 0.0007786550 chi: 3 0.0253030732 residue: 0.0025382225 chi: 4 0.0023752717 residue: 0.0000540407 chi: 5 0.0005623732 residue: 0.0027301923 chi: 6 0.0001146735 residue: 0.0001238967 chi: 7 0.0012469133 residue: 0.0021457506 chi: 8 0.0002451296 residue: 0.0001711338 chi: 9 0.0206848330 residue: 0.0028317632 chi: 10 0.0020623913 residue: 0.0000812508 chi: 11 0.0129857898 residue: 0.0271138881 chi: 12 0.0013017042 residue: 0.0023393981 chi: 13 0.0004753828 residue: 0.0001710379 chi: 14 0.0024103585 residue: 0.0020949412 chi: 15 0.0009691906 residue: 0.0003023830 chi: 16 0.0030956815 residue: 0.0026310022 chi: 17 0.0009451894 residue: 0.0002800424 chi: 18 0.0003085799 residue: 0.0020289796 chi: 19 0.0004516369 residue: 0.0000944431 chi: 20 0.0017359145 residue: 0.0033269585 chi: 21 0.0005251914 residue: 0.0000682919 Average number of iter. to solve lin. system: 27.8 Total CPU time : 16576.4 s atom # 2 q point # 1 iter # 6 chi: 1 0.0144035524 residue: 0.0002920948 chi: 2 -0.1244003909 residue: 0.0013801046 chi: 3 0.0262613668 residue: 0.0009582936 chi: 4 0.0022648465 residue: 0.0001104251 chi: 5 0.0004157600 residue: 0.0001466132 chi: 6 0.0001640924 residue: 0.0000494189 chi: 7 0.0011070056 residue: 0.0001399077 chi: 8 0.0002737853 residue: 0.0000286558 chi: 9 0.0217943782 residue: 0.0011095452 chi: 10 0.0019120056 residue: 0.0001503857 chi: 11 0.0117676227 residue: 0.0012181671 chi: 12 0.0013927025 residue: 0.0000909983 chi: 13 0.0005237820 residue: 0.0000483992 chi: 14 0.0025099415 residue: 0.0000995830 chi: 15 0.0010262939 residue: 0.0000571033 chi: 16 0.0031097500 residue: 0.0000140686 chi: 17 0.0010233651 residue: 0.0000781757 chi: 18 0.0003943260 residue: 0.0000857461 chi: 19 0.0004903008 residue: 0.0000386639 chi: 20 0.0018870154 residue: 0.0001511009 chi: 21 0.0005493770 residue: 0.0000241856 Average number of iter. to solve lin. system: 28.5 Total CPU time : 17547.7 s atom # 2 q point # 1 iter # 7 chi: 1 0.0144666417 residue: 0.0000630893 chi: 2 -0.1242580292 residue: 0.0001423617 chi: 3 0.0264319650 residue: 0.0001705982 chi: 4 0.0022692448 residue: 0.0000043983 chi: 5 0.0006102146 residue: 0.0001944546 chi: 6 0.0001827208 residue: 0.0000186284 chi: 7 0.0012504681 residue: 0.0001434625 chi: 8 0.0002950067 residue: 0.0000212213 chi: 9 0.0220014312 residue: 0.0002070529 chi: 10 0.0019182551 residue: 0.0000062495 chi: 11 0.0094676132 residue: 0.0023000095 chi: 12 0.0015727651 residue: 0.0001800626 chi: 13 0.0005412899 residue: 0.0000175079 chi: 14 0.0027129562 residue: 0.0002030147 chi: 15 0.0010605188 residue: 0.0000342248 chi: 16 0.0033718489 residue: 0.0002620989 chi: 17 0.0010542266 residue: 0.0000308614 chi: 18 0.0005696840 residue: 0.0001753579 chi: 19 0.0004965992 residue: 0.0000062984 chi: 20 0.0021398656 residue: 0.0002528502 chi: 21 0.0005535413 residue: 0.0000041643 Average number of iter. to solve lin. system: 28.0 Total CPU time : 18529.9 s atom # 2 q point # 1 iter # 8 chi: 1 0.0144672119 residue: 0.0000005702 chi: 2 -0.1241761544 residue: 0.0000818748 chi: 3 0.0263961773 residue: 0.0000357877 chi: 4 0.0022772360 residue: 0.0000079912 chi: 5 0.0006978183 residue: 0.0000876037 chi: 6 0.0001792226 residue: 0.0000034982 chi: 7 0.0013121847 residue: 0.0000617166 chi: 8 0.0002950304 residue: 0.0000000237 chi: 9 0.0219512333 residue: 0.0000501979 chi: 10 0.0019317937 residue: 0.0000135386 chi: 11 0.0090657462 residue: 0.0004018670 chi: 12 0.0016274992 residue: 0.0000547341 chi: 13 0.0005389027 residue: 0.0000023872 chi: 14 0.0027237332 residue: 0.0000107770 chi: 15 0.0010657311 residue: 0.0000052124 chi: 16 0.0034185386 residue: 0.0000466897 chi: 17 0.0010568917 residue: 0.0000026651 chi: 18 0.0006058808 residue: 0.0000361968 chi: 19 0.0004949365 residue: 0.0000016627 chi: 20 0.0021935942 residue: 0.0000537287 chi: 21 0.0005502783 residue: 0.0000032630 Average number of iter. to solve lin. system: 29.5 Total CPU time : 19501.5 s atom # 2 q point # 1 iter # 9 chi: 1 0.0144646973 residue: 0.0000025145 chi: 2 -0.1241799485 residue: 0.0000037941 chi: 3 0.0264086989 residue: 0.0000125215 chi: 4 0.0022768295 residue: 0.0000004065 chi: 5 0.0007064545 residue: 0.0000086362 chi: 6 0.0001800806 residue: 0.0000008580 chi: 7 0.0013119984 residue: 0.0000001863 chi: 8 0.0002958729 residue: 0.0000008426 chi: 9 0.0219685225 residue: 0.0000172892 chi: 10 0.0019313805 residue: 0.0000004132 chi: 11 0.0090017895 residue: 0.0000639567 chi: 12 0.0016316615 residue: 0.0000041623 chi: 13 0.0005398923 residue: 0.0000009897 chi: 14 0.0027318324 residue: 0.0000080991 chi: 15 0.0010632569 residue: 0.0000024743 chi: 16 0.0034354571 residue: 0.0000169184 chi: 17 0.0010549667 residue: 0.0000019249 chi: 18 0.0006074738 residue: 0.0000015930 chi: 19 0.0004961002 residue: 0.0000011638 chi: 20 0.0021877781 residue: 0.0000058161 chi: 21 0.0005521485 residue: 0.0000018702 Average number of iter. to solve lin. system: 29.5 Total CPU time : 20463.9 s atom # 2 q point # 1 iter # 10 chi: 1 0.0144625125 residue: 0.0000021848 chi: 2 -0.1242035726 residue: 0.0000236241 chi: 3 0.0264051294 residue: 0.0000035695 chi: 4 0.0022770690 residue: 0.0000002395 chi: 5 0.0006997952 residue: 0.0000066593 chi: 6 0.0001798592 residue: 0.0000002214 chi: 7 0.0013024698 residue: 0.0000095286 chi: 8 0.0002949498 residue: 0.0000009232 chi: 9 0.0219649837 residue: 0.0000035388 chi: 10 0.0019312010 residue: 0.0000001795 chi: 11 0.0091123749 residue: 0.0001105854 chi: 12 0.0016236965 residue: 0.0000079649 chi: 13 0.0005398560 residue: 0.0000000364 chi: 14 0.0027215383 residue: 0.0000102941 chi: 15 0.0010617393 residue: 0.0000015176 chi: 16 0.0034256179 residue: 0.0000098392 chi: 17 0.0010544656 residue: 0.0000005011 chi: 18 0.0005986286 residue: 0.0000088452 chi: 19 0.0004963817 residue: 0.0000002815 chi: 20 0.0021710908 residue: 0.0000166873 chi: 21 0.0005518776 residue: 0.0000002708 Average number of iter. to solve lin. system: 29.5 Total CPU time : 21311.6 s atom # 2 q point # 1 iter # 11 chi: 1 0.0144640827 residue: 0.0000015702 chi: 2 -0.1242150390 residue: 0.0000114664 chi: 3 0.0264061086 residue: 0.0000009792 chi: 4 0.0022779013 residue: 0.0000008322 chi: 5 0.0007047152 residue: 0.0000049200 chi: 6 0.0001803411 residue: 0.0000004819 chi: 7 0.0013015844 residue: 0.0000008855 chi: 8 0.0002948903 residue: 0.0000000595 chi: 9 0.0219669686 residue: 0.0000019849 chi: 10 0.0019318077 residue: 0.0000006068 chi: 11 0.0091003461 residue: 0.0000120288 chi: 12 0.0016260189 residue: 0.0000023223 chi: 13 0.0005403508 residue: 0.0000004948 chi: 14 0.0027211804 residue: 0.0000003578 chi: 15 0.0010630408 residue: 0.0000013016 chi: 16 0.0034310499 residue: 0.0000054320 chi: 17 0.0010560568 residue: 0.0000015912 chi: 18 0.0006001658 residue: 0.0000015371 chi: 19 0.0004963720 residue: 0.0000000098 chi: 20 0.0021680840 residue: 0.0000030068 chi: 21 0.0005512383 residue: 0.0000006393 Average number of iter. to solve lin. system: 30.5 Total CPU time : 22179.4 s atom # 2 q point # 1 iter # 12 chi: 1 0.0144637111 residue: 0.0000003716 chi: 2 -0.1242165082 residue: 0.0000014692 chi: 3 0.0264044848 residue: 0.0000016238 chi: 4 0.0022780728 residue: 0.0000001715 chi: 5 0.0007077278 residue: 0.0000030126 chi: 6 0.0001804037 residue: 0.0000000626 chi: 7 0.0013012653 residue: 0.0000003191 chi: 8 0.0002948799 residue: 0.0000000104 chi: 9 0.0219655214 residue: 0.0000014472 chi: 10 0.0019320590 residue: 0.0000002513 chi: 11 0.0091013172 residue: 0.0000009711 chi: 12 0.0016271677 residue: 0.0000011488 chi: 13 0.0005401490 residue: 0.0000002018 chi: 14 0.0027201844 residue: 0.0000009960 chi: 15 0.0010631362 residue: 0.0000000954 chi: 16 0.0034341178 residue: 0.0000030679 chi: 17 0.0010561571 residue: 0.0000001002 chi: 18 0.0006002166 residue: 0.0000000508 chi: 19 0.0004962101 residue: 0.0000001619 chi: 20 0.0021651016 residue: 0.0000029824 chi: 21 0.0005509750 residue: 0.0000002633 Average number of iter. to solve lin. system: 29.5 Total CPU time : 23053.1 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 6h 4m CPU 6h25m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 3 q point # 1 iter # 1 chi: 1 0.0002503389 chi: 2 0.0595405913 chi: 3 -0.2302453970 chi: 4 0.0319556964 chi: 5 0.0601852505 chi: 6 0.0002496300 chi: 7 0.0116576455 chi: 8 0.0007409725 chi: 9 0.0119163705 chi: 10 0.0007422299 chi: 11 0.0216342638 chi: 12 0.0010186834 chi: 13 0.0000025109 chi: 14 0.0009358287 chi: 15 0.0000019602 chi: 16 0.0004130589 chi: 17 0.0000094967 chi: 18 0.0048204677 chi: 19 0.0000453274 chi: 20 0.0004132815 chi: 21 0.0000093410 Average number of iter. to solve lin. system: 60.0 Total CPU time : 24755.7 s atom # 3 q point # 1 iter # 2 chi: 1 0.0022763848 residue: 0.0020260459 chi: 2 0.0353374139 residue: 0.0242031775 chi: 3 -0.1304009595 residue: 0.0998444375 chi: 4 0.0162699843 residue: 0.0156857121 chi: 5 0.0354186195 residue: 0.0247666311 chi: 6 0.0023187306 residue: 0.0020691006 chi: 7 0.0033218351 residue: 0.0083358103 chi: 8 0.0017613454 residue: 0.0010203729 chi: 9 0.0033812159 residue: 0.0085351546 chi: 10 0.0017824366 residue: 0.0010402068 chi: 11 -0.0241631341 residue: 0.0457973979 chi: 12 0.0053257619 residue: 0.0043070785 chi: 13 0.0011654243 residue: 0.0011629134 chi: 14 0.0053637112 residue: 0.0044278826 chi: 15 0.0011677292 residue: 0.0011657690 chi: 16 0.0034851914 residue: 0.0030721325 chi: 17 0.0007321103 residue: 0.0007226136 chi: 18 0.0016581502 residue: 0.0031623175 chi: 19 0.0008104833 residue: 0.0007651559 chi: 20 0.0034617859 residue: 0.0030485045 chi: 21 0.0007285823 residue: 0.0007192413 Average number of iter. to solve lin. system: 26.5 Total CPU time : 25525.7 s atom # 3 q point # 1 iter # 3 chi: 1 0.0029174532 residue: 0.0006410684 chi: 2 0.0120913816 residue: 0.0232460323 chi: 3 -0.1305876271 residue: 0.0001866676 chi: 4 0.0142890038 residue: 0.0019809805 chi: 5 0.0123742654 residue: 0.0230443541 chi: 6 0.0029336988 residue: 0.0006149682 chi: 7 -0.0020927708 residue: 0.0054146059 chi: 8 -0.0000728513 residue: 0.0018341967 chi: 9 -0.0018921868 residue: 0.0052734027 chi: 10 -0.0000513643 residue: 0.0018338009 chi: 11 0.1081055449 residue: 0.1322686789 chi: 12 -0.0076044265 residue: 0.0129301884 chi: 13 0.0005558032 residue: 0.0006096211 chi: 14 -0.0076740989 residue: 0.0130378101 chi: 15 0.0005704456 residue: 0.0005972836 chi: 16 -0.0102439110 residue: 0.0137291024 chi: 17 0.0000660271 residue: 0.0006660832 chi: 18 -0.0040013552 residue: 0.0056595054 chi: 19 -0.0000011444 residue: 0.0008116277 chi: 20 -0.0102716627 residue: 0.0137334487 chi: 21 0.0000491257 residue: 0.0006794566 Average number of iter. to solve lin. system: 26.8 Total CPU time : 26303.6 s atom # 3 q point # 1 iter # 4 chi: 1 0.0031555214 residue: 0.0002380682 chi: 2 0.0251831217 residue: 0.0130917401 chi: 3 -0.1210250726 residue: 0.0095625545 chi: 4 0.0142059299 residue: 0.0000830739 chi: 5 0.0254083069 residue: 0.0130340415 chi: 6 0.0031697897 residue: 0.0002360909 chi: 7 0.0079162428 residue: 0.0100090136 chi: 8 0.0003586531 residue: 0.0004315044 chi: 9 0.0079888209 residue: 0.0098810077 chi: 10 0.0003803158 residue: 0.0004316801 chi: 11 -0.0142077557 residue: 0.1223133006 chi: 12 0.0024682272 residue: 0.0100726537 chi: 13 0.0009631464 residue: 0.0004073432 chi: 14 0.0024362279 residue: 0.0101103268 chi: 15 0.0009703008 residue: 0.0003998552 chi: 16 0.0029407575 residue: 0.0131846685 chi: 17 0.0003171332 residue: 0.0002511061 chi: 18 0.0042726397 residue: 0.0082739950 chi: 19 0.0001535102 residue: 0.0001546546 chi: 20 0.0029700335 residue: 0.0132416962 chi: 21 0.0003085886 residue: 0.0002594629 Average number of iter. to solve lin. system: 25.5 Total CPU time : 27052.5 s atom # 3 q point # 1 iter # 5 chi: 1 0.0027293073 residue: 0.0004262141 chi: 2 0.0252580585 residue: 0.0000749368 chi: 3 -0.1248315692 residue: 0.0038064966 chi: 4 0.0145628979 residue: 0.0003569681 chi: 5 0.0254433554 residue: 0.0000350485 chi: 6 0.0027527964 residue: 0.0004169933 chi: 7 0.0040632013 residue: 0.0038530416 chi: 8 0.0006097721 residue: 0.0002511190 chi: 9 0.0041727249 residue: 0.0038160960 chi: 10 0.0006295695 residue: 0.0002492536 chi: 11 0.0108707517 residue: 0.0250785075 chi: 12 0.0013604898 residue: 0.0011077374 chi: 13 0.0007610859 residue: 0.0002020605 chi: 14 0.0013510398 residue: 0.0010851880 chi: 15 0.0007667832 residue: 0.0002035176 chi: 16 -0.0000410428 residue: 0.0029818004 chi: 17 0.0003659211 residue: 0.0000487879 chi: 18 0.0009088630 residue: 0.0033637768 chi: 19 0.0003791369 residue: 0.0002256267 chi: 20 -0.0000613826 residue: 0.0030314161 chi: 21 0.0003604828 residue: 0.0000518942 Average number of iter. to solve lin. system: 28.5 Total CPU time : 27891.7 s atom # 3 q point # 1 iter # 6 chi: 1 0.0026508948 residue: 0.0000784125 chi: 2 0.0274428528 residue: 0.0021847943 chi: 3 -0.1253191148 residue: 0.0004875455 chi: 4 0.0148397706 residue: 0.0002768726 chi: 5 0.0276211740 residue: 0.0021778186 chi: 6 0.0026755873 residue: 0.0000772091 chi: 7 0.0045947692 residue: 0.0005315679 chi: 8 0.0007783208 residue: 0.0001685487 chi: 9 0.0046845406 residue: 0.0005118157 chi: 10 0.0007992804 residue: 0.0001697110 chi: 11 -0.0006954719 residue: 0.0115662236 chi: 12 0.0022233803 residue: 0.0008628905 chi: 13 0.0008567879 residue: 0.0000957020 chi: 14 0.0022111931 residue: 0.0008601533 chi: 15 0.0008625474 residue: 0.0000957642 chi: 16 0.0012057016 residue: 0.0012467445 chi: 17 0.0004066561 residue: 0.0000407350 chi: 18 0.0019403079 residue: 0.0010314450 chi: 19 0.0003695876 residue: 0.0000095493 chi: 20 0.0012022349 residue: 0.0012636174 chi: 21 0.0003997637 residue: 0.0000392809 Average number of iter. to solve lin. system: 27.5 Total CPU time : 28720.5 s atom # 3 q point # 1 iter # 7 chi: 1 0.0026636716 residue: 0.0000127768 chi: 2 0.0266341677 residue: 0.0008086852 chi: 3 -0.1251466768 residue: 0.0001724380 chi: 4 0.0147694960 residue: 0.0000702746 chi: 5 0.0268137303 residue: 0.0008074436 chi: 6 0.0026884275 residue: 0.0000128402 chi: 7 0.0043393393 residue: 0.0002554298 chi: 8 0.0007270938 residue: 0.0000512270 chi: 9 0.0044371463 residue: 0.0002473943 chi: 10 0.0007478815 residue: 0.0000513989 chi: 11 0.0037853321 residue: 0.0044808039 chi: 12 0.0018729502 residue: 0.0003504301 chi: 13 0.0008395034 residue: 0.0000172844 chi: 14 0.0018621416 residue: 0.0003490515 chi: 15 0.0008450055 residue: 0.0000175419 chi: 16 0.0007377199 residue: 0.0004679818 chi: 17 0.0003950191 residue: 0.0000116370 chi: 18 0.0015590923 residue: 0.0003812157 chi: 19 0.0003742116 residue: 0.0000046240 chi: 20 0.0007265018 residue: 0.0004757331 chi: 21 0.0003885662 residue: 0.0000111975 Average number of iter. to solve lin. system: 26.4 Total CPU time : 29490.8 s atom # 3 q point # 1 iter # 8 chi: 1 0.0026738479 residue: 0.0000101763 chi: 2 0.0263887039 residue: 0.0002454638 chi: 3 -0.1250892432 residue: 0.0000574335 chi: 4 0.0147374726 residue: 0.0000320234 chi: 5 0.0265718740 residue: 0.0002418563 chi: 6 0.0026980596 residue: 0.0000096320 chi: 7 0.0043388594 residue: 0.0000004799 chi: 8 0.0006996937 residue: 0.0000274002 chi: 9 0.0044384613 residue: 0.0000013150 chi: 10 0.0007204171 residue: 0.0000274644 chi: 11 0.0048318685 residue: 0.0010465365 chi: 12 0.0017809531 residue: 0.0000919971 chi: 13 0.0008255325 residue: 0.0000139709 chi: 14 0.0017682321 residue: 0.0000939096 chi: 15 0.0008312285 residue: 0.0000137770 chi: 16 0.0006294868 residue: 0.0001082331 chi: 17 0.0003866610 residue: 0.0000083581 chi: 18 0.0014992507 residue: 0.0000598416 chi: 19 0.0003671967 residue: 0.0000070149 chi: 20 0.0006181450 residue: 0.0001083567 chi: 21 0.0003801098 residue: 0.0000084564 Average number of iter. to solve lin. system: 27.5 Total CPU time : 30313.3 s atom # 3 q point # 1 iter # 9 chi: 1 0.0026722816 residue: 0.0000015663 chi: 2 0.0264016920 residue: 0.0000129881 chi: 3 -0.1251122302 residue: 0.0000229869 chi: 4 0.0147386781 residue: 0.0000012055 chi: 5 0.0265845943 residue: 0.0000127203 chi: 6 0.0026965598 residue: 0.0000014997 chi: 7 0.0043238902 residue: 0.0000149692 chi: 8 0.0007012336 residue: 0.0000015400 chi: 9 0.0044238204 residue: 0.0000146409 chi: 10 0.0007219246 residue: 0.0000015076 chi: 11 0.0048905742 residue: 0.0000587056 chi: 12 0.0017795209 residue: 0.0000014323 chi: 13 0.0008235991 residue: 0.0000019334 chi: 14 0.0017669181 residue: 0.0000013139 chi: 15 0.0008292667 residue: 0.0000019618 chi: 16 0.0006210371 residue: 0.0000084496 chi: 17 0.0003871200 residue: 0.0000004590 chi: 18 0.0014907550 residue: 0.0000084957 chi: 19 0.0003675968 residue: 0.0000004001 chi: 20 0.0006092243 residue: 0.0000089208 chi: 21 0.0003806030 residue: 0.0000004932 Average number of iter. to solve lin. system: 27.0 Total CPU time : 31104.4 s atom # 3 q point # 1 iter # 10 chi: 1 0.0026729739 residue: 0.0000006923 chi: 2 0.0264108893 residue: 0.0000091973 chi: 3 -0.1251323577 residue: 0.0000201276 chi: 4 0.0147407703 residue: 0.0000020922 chi: 5 0.0265940216 residue: 0.0000094273 chi: 6 0.0026972677 residue: 0.0000007078 chi: 7 0.0043195587 residue: 0.0000043316 chi: 8 0.0007021687 residue: 0.0000009351 chi: 9 0.0044195100 residue: 0.0000043104 chi: 10 0.0007228749 residue: 0.0000009502 chi: 11 0.0048993602 residue: 0.0000087860 chi: 12 0.0017782437 residue: 0.0000012771 chi: 13 0.0008235431 residue: 0.0000000559 chi: 14 0.0017654081 residue: 0.0000015100 chi: 15 0.0008292134 residue: 0.0000000533 chi: 16 0.0006198073 residue: 0.0000012298 chi: 17 0.0003877721 residue: 0.0000006521 chi: 18 0.0014917939 residue: 0.0000010389 chi: 19 0.0003674891 residue: 0.0000001077 chi: 20 0.0006079098 residue: 0.0000013144 chi: 21 0.0003812191 residue: 0.0000006161 Average number of iter. to solve lin. system: 28.0 Total CPU time : 31900.9 s atom # 3 q point # 1 iter # 11 chi: 1 0.0026734389 residue: 0.0000004650 chi: 2 0.0264031256 residue: 0.0000077637 chi: 3 -0.1251331004 residue: 0.0000007426 chi: 4 0.0147403349 residue: 0.0000004354 chi: 5 0.0265863343 residue: 0.0000076873 chi: 6 0.0026977460 residue: 0.0000004783 chi: 7 0.0043169158 residue: 0.0000026429 chi: 8 0.0007016619 residue: 0.0000005069 chi: 9 0.0044170372 residue: 0.0000024727 chi: 10 0.0007223640 residue: 0.0000005108 chi: 11 0.0049436861 residue: 0.0000443259 chi: 12 0.0017749717 residue: 0.0000032720 chi: 13 0.0008235975 residue: 0.0000000543 chi: 14 0.0017621107 residue: 0.0000032974 chi: 15 0.0008292607 residue: 0.0000000474 chi: 16 0.0006155666 residue: 0.0000042408 chi: 17 0.0003877006 residue: 0.0000000715 chi: 18 0.0014877079 residue: 0.0000040860 chi: 19 0.0003675555 residue: 0.0000000665 chi: 20 0.0006034686 residue: 0.0000044412 chi: 21 0.0003811492 residue: 0.0000000699 Average number of iter. to solve lin. system: 28.5 Total CPU time : 32714.5 s atom # 3 q point # 1 iter # 12 chi: 1 0.0026735010 residue: 0.0000000621 chi: 2 0.0264052954 residue: 0.0000021698 chi: 3 -0.1251340695 residue: 0.0000009692 chi: 4 0.0147407524 residue: 0.0000004175 chi: 5 0.0265885774 residue: 0.0000022431 chi: 6 0.0026978138 residue: 0.0000000678 chi: 7 0.0043176303 residue: 0.0000007145 chi: 8 0.0007018644 residue: 0.0000002026 chi: 9 0.0044177566 residue: 0.0000007194 chi: 10 0.0007225724 residue: 0.0000002083 chi: 11 0.0049295767 residue: 0.0000141094 chi: 12 0.0017759322 residue: 0.0000009605 chi: 13 0.0008239184 residue: 0.0000003209 chi: 14 0.0017630209 residue: 0.0000009102 chi: 15 0.0008295810 residue: 0.0000003202 chi: 16 0.0006174048 residue: 0.0000018382 chi: 17 0.0003877541 residue: 0.0000000535 chi: 18 0.0014891170 residue: 0.0000014092 chi: 19 0.0003675175 residue: 0.0000000381 chi: 20 0.0006052713 residue: 0.0000018026 chi: 21 0.0003811932 residue: 0.0000000439 Average number of iter. to solve lin. system: 29.0 Total CPU time : 33570.6 s atom # 3 q point # 1 iter # 13 chi: 1 0.0026734483 residue: 0.0000000527 chi: 2 0.0264051653 residue: 0.0000001301 chi: 3 -0.1251346883 residue: 0.0000006187 chi: 4 0.0147407775 residue: 0.0000000252 chi: 5 0.0265885346 residue: 0.0000000429 chi: 6 0.0026977669 residue: 0.0000000469 chi: 7 0.0043171881 residue: 0.0000004421 chi: 8 0.0007018810 residue: 0.0000000165 chi: 9 0.0044173607 residue: 0.0000003959 chi: 10 0.0007225919 residue: 0.0000000195 chi: 11 0.0049320787 residue: 0.0000025020 chi: 12 0.0017757484 residue: 0.0000001838 chi: 13 0.0008239438 residue: 0.0000000254 chi: 14 0.0017627913 residue: 0.0000002296 chi: 15 0.0008296046 residue: 0.0000000237 chi: 16 0.0006173294 residue: 0.0000000754 chi: 17 0.0003877334 residue: 0.0000000207 chi: 18 0.0014890099 residue: 0.0000001071 chi: 19 0.0003674759 residue: 0.0000000415 chi: 20 0.0006051112 residue: 0.0000001601 chi: 21 0.0003811655 residue: 0.0000000276 Average number of iter. to solve lin. system: 29.5 Total CPU time : 34433.2 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 9h 2m CPU 9h35m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 4 q point # 1 iter # 1 chi: 1 0.0003589433 chi: 2 0.0002123395 chi: 3 0.0319610045 chi: 4 -0.0573677847 chi: 5 0.0002107208 chi: 6 0.0003605531 chi: 7 0.0009439865 chi: 8 0.0000946923 chi: 9 0.0009403676 chi: 10 0.0000942798 chi: 11 0.0002160866 chi: 12 0.0000058550 chi: 13 -0.0000037959 chi: 14 0.0000055869 chi: 15 -0.0000036107 chi: 16 -0.0000040010 chi: 17 -0.0000005950 chi: 18 0.0000453064 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 : 36013.6 s atom # 4 q point # 1 iter # 2 chi: 1 0.0017344544 residue: 0.0013755111 chi: 2 0.0017862896 residue: 0.0015739501 chi: 3 0.0162704196 residue: 0.0156905849 chi: 4 -0.0495081034 residue: 0.0078596813 chi: 5 0.0018187552 residue: 0.0016080344 chi: 6 0.0017387289 residue: 0.0013781758 chi: 7 0.0013002951 residue: 0.0003563087 chi: 8 0.0009494146 residue: 0.0008547222 chi: 9 0.0013334553 residue: 0.0003930877 chi: 10 0.0009594016 residue: 0.0008651219 chi: 11 -0.0003531430 residue: 0.0005692296 chi: 12 0.0010313450 residue: 0.0010254900 chi: 13 0.0002350173 residue: 0.0002388132 chi: 14 0.0010339920 residue: 0.0010284051 chi: 15 0.0002366722 residue: 0.0002402830 chi: 16 0.0009758370 residue: 0.0009798380 chi: 17 0.0000913660 residue: 0.0000919610 chi: 18 0.0008106657 residue: 0.0007653593 chi: 19 0.0000633914 residue: 0.0000649943 chi: 20 0.0009677103 residue: 0.0009717452 chi: 21 0.0000868979 residue: 0.0000874952 Average number of iter. to solve lin. system: 25.5 Total CPU time : 36745.0 s atom # 4 q point # 1 iter # 3 chi: 1 0.0017685979 residue: 0.0000341435 chi: 2 0.0023801642 residue: 0.0005938747 chi: 3 0.0148329663 residue: 0.0014374533 chi: 4 -0.0463224192 residue: 0.0031856842 chi: 5 0.0023938833 residue: 0.0005751280 chi: 6 0.0017768146 residue: 0.0000380856 chi: 7 0.0004647262 residue: 0.0008355690 chi: 8 0.0009533078 residue: 0.0000038932 chi: 9 0.0004890933 residue: 0.0008443620 chi: 10 0.0009733127 residue: 0.0000139111 chi: 11 0.0010760534 residue: 0.0014291964 chi: 12 0.0008697110 residue: 0.0001616341 chi: 13 0.0005895102 residue: 0.0003544929 chi: 14 0.0008753613 residue: 0.0001586307 chi: 15 0.0005934278 residue: 0.0003567556 chi: 16 0.0004042823 residue: 0.0005715548 chi: 17 0.0003143648 residue: 0.0002229988 chi: 18 0.0002217908 residue: 0.0005888749 chi: 19 0.0002663813 residue: 0.0002029898 chi: 20 0.0003920703 residue: 0.0005756400 chi: 21 0.0003055301 residue: 0.0002186322 Average number of iter. to solve lin. system: 24.0 Total CPU time : 37433.1 s atom # 4 q point # 1 iter # 4 chi: 1 0.0016685254 residue: 0.0001000725 chi: 2 0.0027858334 residue: 0.0004056692 chi: 3 0.0150344611 residue: 0.0002014948 chi: 4 -0.0436915526 residue: 0.0026308666 chi: 5 0.0028031685 residue: 0.0004092852 chi: 6 0.0016760001 residue: 0.0001008145 chi: 7 0.0011092053 residue: 0.0006444792 chi: 8 0.0006985096 residue: 0.0002547981 chi: 9 0.0011259150 residue: 0.0006368217 chi: 10 0.0007254188 residue: 0.0002478939 chi: 11 -0.0056912564 residue: 0.0067673098 chi: 12 0.0010931114 residue: 0.0002234005 chi: 13 0.0006616802 residue: 0.0000721700 chi: 14 0.0010955485 residue: 0.0002201872 chi: 15 0.0006666527 residue: 0.0000732249 chi: 16 0.0011983335 residue: 0.0007940512 chi: 17 0.0002184933 residue: 0.0000958716 chi: 18 0.0009845800 residue: 0.0007627891 chi: 19 0.0001367296 residue: 0.0001296517 chi: 20 0.0011981492 residue: 0.0008060789 chi: 21 0.0002062279 residue: 0.0000993022 Average number of iter. to solve lin. system: 25.5 Total CPU time : 38156.2 s atom # 4 q point # 1 iter # 5 chi: 1 0.0015633093 residue: 0.0001052160 chi: 2 0.0007629805 residue: 0.0020228530 chi: 3 0.0139425636 residue: 0.0010918975 chi: 4 -0.0439171414 residue: 0.0002255889 chi: 5 0.0007856499 residue: 0.0020175185 chi: 6 0.0015713235 residue: 0.0001046766 chi: 7 -0.0004658572 residue: 0.0015750625 chi: 8 0.0006364134 residue: 0.0000620962 chi: 9 -0.0004262009 residue: 0.0015521160 chi: 10 0.0006616062 residue: 0.0000638126 chi: 11 0.0131606606 residue: 0.0188519171 chi: 12 -0.0002905278 residue: 0.0013836392 chi: 13 0.0005006454 residue: 0.0001610348 chi: 14 -0.0002897440 residue: 0.0013852925 chi: 15 0.0005057704 residue: 0.0001608823 chi: 16 -0.0008750803 residue: 0.0020734137 chi: 17 0.0001749071 residue: 0.0000435862 chi: 18 -0.0005463309 residue: 0.0015309108 chi: 19 0.0001469511 residue: 0.0000102215 chi: 20 -0.0008917089 residue: 0.0020898581 chi: 21 0.0001634107 residue: 0.0000428171 Average number of iter. to solve lin. system: 27.8 Total CPU time : 38966.6 s atom # 4 q point # 1 iter # 6 chi: 1 0.0015998928 residue: 0.0000365835 chi: 2 0.0021369422 residue: 0.0013739617 chi: 3 0.0146800919 residue: 0.0007375282 chi: 4 -0.0438637083 residue: 0.0000534331 chi: 5 0.0021525307 residue: 0.0013668808 chi: 6 0.0016080833 residue: 0.0000367598 chi: 7 0.0004361362 residue: 0.0009019934 chi: 8 0.0007137502 residue: 0.0000773368 chi: 9 0.0004617865 residue: 0.0008879874 chi: 10 0.0007391984 residue: 0.0000775922 chi: 11 0.0013371651 residue: 0.0118234956 chi: 12 0.0006862277 residue: 0.0009767555 chi: 13 0.0005715242 residue: 0.0000708788 chi: 14 0.0006904596 residue: 0.0009802036 chi: 15 0.0005760723 residue: 0.0000703019 chi: 16 0.0003653038 residue: 0.0012403841 chi: 17 0.0002291638 residue: 0.0000542567 chi: 18 0.0002371952 residue: 0.0007835261 chi: 19 0.0001868653 residue: 0.0000399142 chi: 20 0.0003547038 residue: 0.0012464127 chi: 21 0.0002182686 residue: 0.0000548579 Average number of iter. to solve lin. system: 25.5 Total CPU time : 39719.2 s atom # 4 q point # 1 iter # 7 chi: 1 0.0016193692 residue: 0.0000194764 chi: 2 0.0022945268 residue: 0.0001575846 chi: 3 0.0147011669 residue: 0.0000210750 chi: 4 -0.0439885511 residue: 0.0001248428 chi: 5 0.0023103070 residue: 0.0001577763 chi: 6 0.0016274738 residue: 0.0000193905 chi: 7 0.0005447706 residue: 0.0001086344 chi: 8 0.0007520485 residue: 0.0000382983 chi: 9 0.0005682112 residue: 0.0001064247 chi: 10 0.0007770557 residue: 0.0000378573 chi: 11 0.0000519301 residue: 0.0012852349 chi: 12 0.0007720124 residue: 0.0000857847 chi: 13 0.0005838582 residue: 0.0000123340 chi: 14 0.0007753373 residue: 0.0000848777 chi: 15 0.0005883973 residue: 0.0000123250 chi: 16 0.0005032657 residue: 0.0001379618 chi: 17 0.0002452724 residue: 0.0000161085 chi: 18 0.0003832969 residue: 0.0001461018 chi: 19 0.0001934764 residue: 0.0000066110 chi: 20 0.0004948489 residue: 0.0001401451 chi: 21 0.0002344342 residue: 0.0000161656 Average number of iter. to solve lin. system: 26.5 Total CPU time : 40498.7 s atom # 4 q point # 1 iter # 8 chi: 1 0.0016243740 residue: 0.0000050047 chi: 2 0.0022816407 residue: 0.0000128861 chi: 3 0.0147466839 residue: 0.0000455170 chi: 4 -0.0440614320 residue: 0.0000728809 chi: 5 0.0022970288 residue: 0.0000132782 chi: 6 0.0016325228 residue: 0.0000050490 chi: 7 0.0005441355 residue: 0.0000006351 chi: 8 0.0007544911 residue: 0.0000024426 chi: 9 0.0005679725 residue: 0.0000002387 chi: 10 0.0007793359 residue: 0.0000022802 chi: 11 0.0000707398 residue: 0.0000188096 chi: 12 0.0007787798 residue: 0.0000067675 chi: 13 0.0005841684 residue: 0.0000003102 chi: 14 0.0007826853 residue: 0.0000073480 chi: 15 0.0005886431 residue: 0.0000002458 chi: 16 0.0005055214 residue: 0.0000022557 chi: 17 0.0002453150 residue: 0.0000000426 chi: 18 0.0003622802 residue: 0.0000210168 chi: 19 0.0001949227 residue: 0.0000014463 chi: 20 0.0004963706 residue: 0.0000015217 chi: 21 0.0002345826 residue: 0.0000001485 Average number of iter. to solve lin. system: 25.5 Total CPU time : 41253.6 s atom # 4 q point # 1 iter # 9 chi: 1 0.0016250966 residue: 0.0000007226 chi: 2 0.0022827249 residue: 0.0000010841 chi: 3 0.0147458462 residue: 0.0000008376 chi: 4 -0.0440784410 residue: 0.0000170091 chi: 5 0.0022985072 residue: 0.0000014783 chi: 6 0.0016331949 residue: 0.0000006721 chi: 7 0.0005531227 residue: 0.0000089873 chi: 8 0.0007528411 residue: 0.0000016500 chi: 9 0.0005768929 residue: 0.0000089204 chi: 10 0.0007776966 residue: 0.0000016392 chi: 11 0.0000415310 residue: 0.0000292087 chi: 12 0.0007787438 residue: 0.0000000361 chi: 13 0.0005836541 residue: 0.0000005143 chi: 14 0.0007823711 residue: 0.0000003141 chi: 15 0.0005881590 residue: 0.0000004841 chi: 16 0.0005112856 residue: 0.0000057641 chi: 17 0.0002433522 residue: 0.0000019628 chi: 18 0.0003730370 residue: 0.0000107568 chi: 19 0.0001919775 residue: 0.0000029452 chi: 20 0.0005024398 residue: 0.0000060692 chi: 21 0.0002325685 residue: 0.0000020142 Average number of iter. to solve lin. system: 26.3 Total CPU time : 42042.7 s atom # 4 q point # 1 iter # 10 chi: 1 0.0016245518 residue: 0.0000005448 chi: 2 0.0022792122 residue: 0.0000035127 chi: 3 0.0147430873 residue: 0.0000027590 chi: 4 -0.0440796861 residue: 0.0000012451 chi: 5 0.0022949534 residue: 0.0000035537 chi: 6 0.0016326633 residue: 0.0000005316 chi: 7 0.0005480560 residue: 0.0000050667 chi: 8 0.0007529336 residue: 0.0000000925 chi: 9 0.0005719161 residue: 0.0000049768 chi: 10 0.0007777892 residue: 0.0000000925 chi: 11 0.0000880643 residue: 0.0000465333 chi: 12 0.0007760248 residue: 0.0000027190 chi: 13 0.0005829606 residue: 0.0000006934 chi: 14 0.0007796791 residue: 0.0000026921 chi: 15 0.0005874580 residue: 0.0000007010 chi: 16 0.0005057146 residue: 0.0000055709 chi: 17 0.0002433441 residue: 0.0000000081 chi: 18 0.0003686415 residue: 0.0000043954 chi: 19 0.0001923039 residue: 0.0000003265 chi: 20 0.0004967586 residue: 0.0000056812 chi: 21 0.0002325716 residue: 0.0000000032 Average number of iter. to solve lin. system: 26.3 Total CPU time : 42839.2 s atom # 4 q point # 1 iter # 11 chi: 1 0.0016244217 residue: 0.0000001301 chi: 2 0.0022794230 residue: 0.0000002109 chi: 3 0.0147421334 residue: 0.0000009539 chi: 4 -0.0440812146 residue: 0.0000015285 chi: 5 0.0022951926 residue: 0.0000002392 chi: 6 0.0016325358 residue: 0.0000001275 chi: 7 0.0005472646 residue: 0.0000007914 chi: 8 0.0007532323 residue: 0.0000002988 chi: 9 0.0005711361 residue: 0.0000007800 chi: 10 0.0007780936 residue: 0.0000003045 chi: 11 0.0000938466 residue: 0.0000057823 chi: 12 0.0007757012 residue: 0.0000003236 chi: 13 0.0005827008 residue: 0.0000002599 chi: 14 0.0007793276 residue: 0.0000003515 chi: 15 0.0005871950 residue: 0.0000002630 chi: 16 0.0005047991 residue: 0.0000009155 chi: 17 0.0002434961 residue: 0.0000001521 chi: 18 0.0003683547 residue: 0.0000002868 chi: 19 0.0001926228 residue: 0.0000003189 chi: 20 0.0004958285 residue: 0.0000009301 chi: 21 0.0002327249 residue: 0.0000001533 Average number of iter. to solve lin. system: 26.5 Total CPU time : 43737.5 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 11h29m CPU 12h10m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 5 q point # 1 iter # 1 chi: 1 0.0008150573 chi: 2 0.0003545005 chi: 3 0.0601847826 chi: 4 0.0002106371 chi: 5 -0.2225260526 chi: 6 0.0321503213 chi: 7 0.0444267784 chi: 8 0.0002352355 chi: 9 0.0022195903 chi: 10 0.0009088491 chi: 11 0.0388529446 chi: 12 0.0026163962 chi: 13 0.0000699578 chi: 14 0.0043256984 chi: 15 0.0000104469 chi: 16 0.0052493921 chi: 17 -0.0000057566 chi: 18 0.0004091742 chi: 19 -0.0000039951 chi: 20 0.0045408466 chi: 21 0.0000573038 Average number of iter. to solve lin. system: 62.0 Total CPU time : 46428.7 s atom # 5 q point # 1 iter # 2 chi: 1 0.0007092513 residue: 0.0001058060 chi: 2 0.0026883775 residue: 0.0023338770 chi: 3 0.0354192050 residue: 0.0247655775 chi: 4 0.0018192383 residue: 0.0016086012 chi: 5 -0.1291671143 residue: 0.0933589383 chi: 6 0.0164898397 residue: 0.0156604817 chi: 7 0.0326854952 residue: 0.0117412831 chi: 8 0.0011990640 residue: 0.0009638285 chi: 9 0.0025088327 residue: 0.0002892424 chi: 10 0.0007981096 residue: 0.0001107394 chi: 11 -0.0349922217 residue: 0.0738451662 chi: 12 0.0076991171 residue: 0.0050827209 chi: 13 0.0015966881 residue: 0.0015267303 chi: 14 0.0040703025 residue: 0.0002553959 chi: 15 0.0012632507 residue: 0.0012528037 chi: 16 0.0053747913 residue: 0.0001253992 chi: 17 0.0012020909 residue: 0.0012078475 chi: 18 0.0034762860 residue: 0.0030671119 chi: 19 0.0009723272 residue: 0.0009763223 chi: 20 0.0090286705 residue: 0.0044878239 chi: 21 0.0015764936 residue: 0.0015191898 Average number of iter. to solve lin. system: 30.5 Total CPU time : 47838.5 s atom # 5 q point # 1 iter # 3 chi: 1 0.0001158080 residue: 0.0005934433 chi: 2 -0.0072432072 residue: 0.0099315848 chi: 3 0.0224792355 residue: 0.0129399695 chi: 4 0.0022631777 residue: 0.0004439394 chi: 5 -0.1342190821 residue: 0.0050519679 chi: 6 0.0148709106 residue: 0.0016189291 chi: 7 0.0171565989 residue: 0.0155288963 chi: 8 0.0016148059 residue: 0.0004157419 chi: 9 -0.0044692965 residue: 0.0069781293 chi: 10 0.0000905621 residue: 0.0007075475 chi: 11 0.0786414402 residue: 0.1136336619 chi: 12 -0.0028502451 residue: 0.0105493623 chi: 13 0.0009765601 residue: 0.0006201280 chi: 14 -0.0040161270 residue: 0.0080864296 chi: 15 0.0003619621 residue: 0.0009012886 chi: 16 -0.0051753136 residue: 0.0105501049 chi: 17 0.0004534578 residue: 0.0007486331 chi: 18 -0.0042230011 residue: 0.0076992871 chi: 19 0.0005293767 residue: 0.0004429505 chi: 20 -0.0043411681 residue: 0.0133698386 chi: 21 0.0011119766 residue: 0.0004645170 Average number of iter. to solve lin. system: 28.0 Total CPU time : 49130.0 s atom # 5 q point # 1 iter # 4 chi: 1 0.0000842210 residue: 0.0000315870 chi: 2 0.0022657703 residue: 0.0095089775 chi: 3 0.0250362868 residue: 0.0025570513 chi: 4 0.0026212980 residue: 0.0003581203 chi: 5 -0.1215251568 residue: 0.0126939254 chi: 6 0.0141449002 residue: 0.0007260103 chi: 7 0.0198638265 residue: 0.0027072275 chi: 8 0.0023891062 residue: 0.0007743003 chi: 9 0.0027364580 residue: 0.0072057545 chi: 10 0.0002550727 residue: 0.0001645106 chi: 11 0.0032622542 residue: 0.0753791860 chi: 12 0.0026145489 residue: 0.0054647941 chi: 13 0.0011409504 residue: 0.0001643903 chi: 14 0.0026216590 residue: 0.0066377860 chi: 15 0.0004245888 residue: 0.0000626267 chi: 16 0.0037206907 residue: 0.0088960043 chi: 17 0.0003636408 residue: 0.0000898170 chi: 18 0.0012219758 residue: 0.0054449769 chi: 19 0.0004150049 residue: 0.0001143718 chi: 20 0.0034833920 residue: 0.0078245601 chi: 21 0.0010914301 residue: 0.0000205464 Average number of iter. to solve lin. system: 27.0 Total CPU time : 50368.8 s atom # 5 q point # 1 iter # 5 chi: 1 0.0001516021 residue: 0.0000673811 chi: 2 0.0008145894 residue: 0.0014511809 chi: 3 0.0260068365 residue: 0.0009705497 chi: 4 0.0023784517 residue: 0.0002428463 chi: 5 -0.1233431033 residue: 0.0018179465 chi: 6 0.0142600031 residue: 0.0001151029 chi: 7 0.0212654844 residue: 0.0014016579 chi: 8 0.0020470383 residue: 0.0003420679 chi: 9 0.0014531858 residue: 0.0012832722 chi: 10 0.0002745771 residue: 0.0000195044 chi: 11 0.0095175303 residue: 0.0062552761 chi: 12 0.0026995035 residue: 0.0000849545 chi: 13 0.0010274157 residue: 0.0001135347 chi: 14 0.0015700238 residue: 0.0010516352 chi: 15 0.0005210194 residue: 0.0000964306 chi: 16 0.0020845136 residue: 0.0016361771 chi: 17 0.0005352237 residue: 0.0001715829 chi: 18 0.0005759114 residue: 0.0006460643 chi: 19 0.0004826832 residue: 0.0000676783 chi: 20 0.0034162922 residue: 0.0000670997 chi: 21 0.0009900754 residue: 0.0001013547 Average number of iter. to solve lin. system: 28.0 Total CPU time : 51612.1 s atom # 5 q point # 1 iter # 6 chi: 1 0.0002053008 residue: 0.0000536987 chi: 2 0.0010207140 residue: 0.0002061246 chi: 3 0.0271531248 residue: 0.0011462883 chi: 4 0.0022715439 residue: 0.0001069078 chi: 5 -0.1243327217 residue: 0.0009896184 chi: 6 0.0145438951 residue: 0.0002838919 chi: 7 0.0225893818 residue: 0.0013238974 chi: 8 0.0019115147 residue: 0.0001355236 chi: 9 0.0015704490 residue: 0.0001172632 chi: 10 0.0003128732 residue: 0.0000382961 chi: 11 0.0052542125 residue: 0.0042633178 chi: 12 0.0030317321 residue: 0.0003322286 chi: 13 0.0010921636 residue: 0.0000647480 chi: 14 0.0019219933 residue: 0.0003519695 chi: 15 0.0005764155 residue: 0.0000553961 chi: 16 0.0025850003 residue: 0.0005004867 chi: 17 0.0005588391 residue: 0.0000236154 chi: 18 0.0008737744 residue: 0.0002978630 chi: 19 0.0005207849 residue: 0.0000381017 chi: 20 0.0037448685 residue: 0.0003285763 chi: 21 0.0010714940 residue: 0.0000814185 Average number of iter. to solve lin. system: 28.8 Total CPU time : 52913.5 s atom # 5 q point # 1 iter # 7 chi: 1 0.0001969930 residue: 0.0000083078 chi: 2 0.0006723470 residue: 0.0003483670 chi: 3 0.0266991695 residue: 0.0004539554 chi: 4 0.0022839157 residue: 0.0000123718 chi: 5 -0.1243140752 residue: 0.0000186465 chi: 6 0.0144937220 residue: 0.0000501730 chi: 7 0.0220853484 residue: 0.0005040335 chi: 8 0.0019225655 residue: 0.0000110508 chi: 9 0.0013060756 residue: 0.0002643734 chi: 10 0.0002994217 residue: 0.0000134515 chi: 11 0.0086301309 residue: 0.0033759184 chi: 12 0.0027704176 residue: 0.0002613145 chi: 13 0.0010763235 residue: 0.0000158401 chi: 14 0.0016369342 residue: 0.0002850591 chi: 15 0.0005550616 residue: 0.0000213538 chi: 16 0.0021952090 residue: 0.0003897913 chi: 17 0.0005401630 residue: 0.0000186761 chi: 18 0.0006446426 residue: 0.0002291318 chi: 19 0.0005051247 residue: 0.0000156603 chi: 20 0.0034292120 residue: 0.0003156565 chi: 21 0.0010562155 residue: 0.0000152785 Average number of iter. to solve lin. system: 27.5 Total CPU time : 54101.0 s atom # 5 q point # 1 iter # 8 chi: 1 0.0001862310 residue: 0.0000107620 chi: 2 0.0006942351 residue: 0.0000218881 chi: 3 0.0265721137 residue: 0.0001270558 chi: 4 0.0022931378 residue: 0.0000092221 chi: 5 -0.1242341952 residue: 0.0000798800 chi: 6 0.0144661609 residue: 0.0000275612 chi: 7 0.0219237491 residue: 0.0001615993 chi: 8 0.0019383941 residue: 0.0000158286 chi: 9 0.0013194026 residue: 0.0000133269 chi: 10 0.0002917990 residue: 0.0000076227 chi: 11 0.0090613072 residue: 0.0004311763 chi: 12 0.0027072762 residue: 0.0000631414 chi: 13 0.0010694415 residue: 0.0000068820 chi: 14 0.0016277940 residue: 0.0000091402 chi: 15 0.0005448862 residue: 0.0000101755 chi: 16 0.0021579183 residue: 0.0000372907 chi: 17 0.0005335696 residue: 0.0000065934 chi: 18 0.0006182683 residue: 0.0000263743 chi: 19 0.0004996722 residue: 0.0000054524 chi: 20 0.0033850335 residue: 0.0000441785 chi: 21 0.0010473548 residue: 0.0000088607 Average number of iter. to solve lin. system: 29.5 Total CPU time : 55364.9 s atom # 5 q point # 1 iter # 9 chi: 1 0.0001868085 residue: 0.0000005775 chi: 2 0.0006971153 residue: 0.0000028802 chi: 3 0.0265794402 residue: 0.0000073265 chi: 4 0.0022928876 residue: 0.0000002502 chi: 5 -0.1242460984 residue: 0.0000119031 chi: 6 0.0144631951 residue: 0.0000029658 chi: 7 0.0219353853 residue: 0.0000116362 chi: 8 0.0019378970 residue: 0.0000004971 chi: 9 0.0013145757 residue: 0.0000048268 chi: 10 0.0002922885 residue: 0.0000004895 chi: 11 0.0090635154 residue: 0.0000022082 chi: 12 0.0027090914 residue: 0.0000018152 chi: 13 0.0010665073 residue: 0.0000029342 chi: 14 0.0016271111 residue: 0.0000006828 chi: 15 0.0005454734 residue: 0.0000005872 chi: 16 0.0021445884 residue: 0.0000133300 chi: 17 0.0005352913 residue: 0.0000017217 chi: 18 0.0006156547 residue: 0.0000026135 chi: 19 0.0005007556 residue: 0.0000010834 chi: 20 0.0033950628 residue: 0.0000100293 chi: 21 0.0010451400 residue: 0.0000022148 Average number of iter. to solve lin. system: 29.5 Total CPU time : 56645.5 s atom # 5 q point # 1 iter # 10 chi: 1 0.0001873870 residue: 0.0000005785 chi: 2 0.0007048410 residue: 0.0000077257 chi: 3 0.0265891510 residue: 0.0000097108 chi: 4 0.0022933258 residue: 0.0000004382 chi: 5 -0.1242685024 residue: 0.0000224040 chi: 6 0.0144642871 residue: 0.0000010920 chi: 7 0.0219468420 residue: 0.0000114566 chi: 8 0.0019380402 residue: 0.0000001431 chi: 9 0.0013145384 residue: 0.0000000374 chi: 10 0.0002923113 residue: 0.0000000228 chi: 11 0.0090385879 residue: 0.0000249275 chi: 12 0.0027091913 residue: 0.0000001000 chi: 13 0.0010665206 residue: 0.0000000133 chi: 14 0.0016308012 residue: 0.0000036900 chi: 15 0.0005464527 residue: 0.0000009794 chi: 16 0.0021420325 residue: 0.0000025558 chi: 17 0.0005353762 residue: 0.0000000849 chi: 18 0.0006171012 residue: 0.0000014465 chi: 19 0.0005016048 residue: 0.0000008492 chi: 20 0.0034004784 residue: 0.0000054155 chi: 21 0.0010462100 residue: 0.0000010700 Average number of iter. to solve lin. system: 30.0 Total CPU time : 57922.8 s atom # 5 q point # 1 iter # 11 chi: 1 0.0001876733 residue: 0.0000002864 chi: 2 0.0007035398 residue: 0.0000013011 chi: 3 0.0265859591 residue: 0.0000031919 chi: 4 0.0022939538 residue: 0.0000006281 chi: 5 -0.1242781871 residue: 0.0000096847 chi: 6 0.0144649249 residue: 0.0000006378 chi: 7 0.0219441456 residue: 0.0000026963 chi: 8 0.0019383391 residue: 0.0000002990 chi: 9 0.0013102291 residue: 0.0000043093 chi: 10 0.0002920707 residue: 0.0000002406 chi: 11 0.0090701000 residue: 0.0000315121 chi: 12 0.0027059275 residue: 0.0000032638 chi: 13 0.0010673602 residue: 0.0000008396 chi: 14 0.0016286924 residue: 0.0000021088 chi: 15 0.0005465705 residue: 0.0000001178 chi: 16 0.0021346494 residue: 0.0000073831 chi: 17 0.0005347238 residue: 0.0000006524 chi: 18 0.0006157744 residue: 0.0000013268 chi: 19 0.0005013461 residue: 0.0000002587 chi: 20 0.0034011632 residue: 0.0000006849 chi: 21 0.0010471711 residue: 0.0000009611 Average number of iter. to solve lin. system: 30.5 Total CPU time : 59239.5 s atom # 5 q point # 1 iter # 12 chi: 1 0.0001878618 residue: 0.0000001885 chi: 2 0.0007086423 residue: 0.0000051025 chi: 3 0.0265889806 residue: 0.0000030214 chi: 4 0.0022939687 residue: 0.0000000149 chi: 5 -0.1242785091 residue: 0.0000003221 chi: 6 0.0144652900 residue: 0.0000003651 chi: 7 0.0219476889 residue: 0.0000035433 chi: 8 0.0019384189 residue: 0.0000000798 chi: 9 0.0013125276 residue: 0.0000022985 chi: 10 0.0002922021 residue: 0.0000001313 chi: 11 0.0090370457 residue: 0.0000330543 chi: 12 0.0027078313 residue: 0.0000019038 chi: 13 0.0010677205 residue: 0.0000003603 chi: 14 0.0016321051 residue: 0.0000034126 chi: 15 0.0005466800 residue: 0.0000001095 chi: 16 0.0021369992 residue: 0.0000023498 chi: 17 0.0005345877 residue: 0.0000001360 chi: 18 0.0006183284 residue: 0.0000025539 chi: 19 0.0005013475 residue: 0.0000000014 chi: 20 0.0034059053 residue: 0.0000047420 chi: 21 0.0010475721 residue: 0.0000004010 Average number of iter. to solve lin. system: 28.5 Total CPU time : 60461.0 s atom # 5 q point # 1 iter # 13 chi: 1 0.0001879682 residue: 0.0000001064 chi: 2 0.0007120168 residue: 0.0000033745 chi: 3 0.0265882088 residue: 0.0000007717 chi: 4 0.0022938384 residue: 0.0000001303 chi: 5 -0.1242788670 residue: 0.0000003579 chi: 6 0.0144647409 residue: 0.0000005491 chi: 7 0.0219470513 residue: 0.0000006376 chi: 8 0.0019384248 residue: 0.0000000058 chi: 9 0.0013125426 residue: 0.0000000150 chi: 10 0.0002922647 residue: 0.0000000626 chi: 11 0.0090347274 residue: 0.0000023183 chi: 12 0.0027070571 residue: 0.0000007742 chi: 13 0.0010676157 residue: 0.0000001048 chi: 14 0.0016333120 residue: 0.0000012069 chi: 15 0.0005464314 residue: 0.0000002487 chi: 16 0.0021344866 residue: 0.0000025126 chi: 17 0.0005343569 residue: 0.0000002308 chi: 18 0.0006186228 residue: 0.0000002944 chi: 19 0.0005012072 residue: 0.0000001403 chi: 20 0.0034089772 residue: 0.0000030719 chi: 21 0.0010475390 residue: 0.0000000330 Average number of iter. to solve lin. system: 29.5 Total CPU time : 61789.3 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 16h19m CPU 17h10m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 7 q point # 1 iter # 1 chi: 1 0.0007362172 chi: 2 0.0021569502 chi: 3 0.0116570735 chi: 4 0.0009439377 chi: 5 0.0444256796 chi: 6 0.0002681074 chi: 7 -0.2215623989 chi: 8 0.0316926597 chi: 9 0.0620765445 chi: 10 0.0002770714 chi: 11 0.0306144227 chi: 12 0.0026116965 chi: 13 0.0000116743 chi: 14 -0.0001555510 chi: 15 0.0000175146 chi: 16 0.0043648269 chi: 17 0.0000328579 chi: 18 0.0009453414 chi: 19 0.0000057061 chi: 20 0.0027200655 chi: 21 0.0000381770 Average number of iter. to solve lin. system: 62.0 Total CPU time : 64478.6 s atom # 7 q point # 1 iter # 2 chi: 1 0.0010021925 residue: 0.0002659753 chi: 2 0.0025555216 residue: 0.0003985714 chi: 3 0.0033224336 residue: 0.0083346399 chi: 4 0.0013001837 residue: 0.0003562460 chi: 5 0.0326854711 residue: 0.0117402085 chi: 6 0.0015208200 residue: 0.0012527125 chi: 7 -0.1312522868 residue: 0.0903101122 chi: 8 0.0165240591 residue: 0.0151686006 chi: 9 0.0349551703 residue: 0.0271213742 chi: 10 0.0023526803 residue: 0.0020756089 chi: 11 -0.0250786617 residue: 0.0556930844 chi: 12 0.0037794031 residue: 0.0011677066 chi: 13 0.0009064017 residue: 0.0008947273 chi: 14 0.0018627231 residue: 0.0020182741 chi: 15 0.0007237244 residue: 0.0007062098 chi: 16 0.0040900851 residue: 0.0002747418 chi: 17 0.0009732975 residue: 0.0009404397 chi: 18 0.0053230442 residue: 0.0043777028 chi: 19 0.0010340927 residue: 0.0010283866 chi: 20 0.0077811019 residue: 0.0050610365 chi: 21 0.0012085724 residue: 0.0011703955 Average number of iter. to solve lin. system: 30.9 Total CPU time : 65840.8 s atom # 7 q point # 1 iter # 3 chi: 1 0.0004005087 residue: 0.0006016838 chi: 2 -0.0039026697 residue: 0.0064581913 chi: 3 0.0005698940 residue: 0.0027525396 chi: 4 0.0007149959 residue: 0.0005851878 chi: 5 0.0186309306 residue: 0.0140545405 chi: 6 0.0020320024 residue: 0.0005111824 chi: 7 -0.1312505306 residue: 0.0000017561 chi: 8 0.0149407625 residue: 0.0015832966 chi: 9 0.0247201163 residue: 0.0102350540 chi: 10 0.0023934264 residue: 0.0000407460 chi: 11 0.0525201917 residue: 0.0775988533 chi: 12 -0.0023186303 residue: 0.0060980334 chi: 13 0.0003997510 residue: 0.0005066506 chi: 14 -0.0032823552 residue: 0.0051450783 chi: 15 0.0001763074 residue: 0.0005474170 chi: 16 -0.0032571403 residue: 0.0073472254 chi: 17 0.0005271079 residue: 0.0004461897 chi: 18 -0.0013043846 residue: 0.0066274288 chi: 19 0.0009161617 residue: 0.0001179309 chi: 20 -0.0018733600 residue: 0.0096544620 chi: 21 0.0010196939 residue: 0.0001888785 Average number of iter. to solve lin. system: 28.0 Total CPU time : 67200.4 s atom # 7 q point # 1 iter # 4 chi: 1 0.0003908663 residue: 0.0000096424 chi: 2 0.0051727817 residue: 0.0090754514 chi: 3 0.0070244046 residue: 0.0064545106 chi: 4 0.0005700914 residue: 0.0001449045 chi: 5 0.0247113253 residue: 0.0060803947 chi: 6 0.0024494224 residue: 0.0004174199 chi: 7 -0.1219479486 residue: 0.0093025821 chi: 8 0.0146166403 residue: 0.0003241223 chi: 9 0.0292711062 residue: 0.0045509899 chi: 10 0.0028258903 residue: 0.0004324640 chi: 11 -0.0243080229 residue: 0.0768282146 chi: 12 0.0040466878 residue: 0.0063653180 chi: 13 0.0006153363 residue: 0.0002155853 chi: 14 0.0031348102 residue: 0.0064171654 chi: 15 0.0004228240 residue: 0.0002465166 chi: 16 0.0053620852 residue: 0.0086192255 chi: 17 0.0005775091 residue: 0.0000504012 chi: 18 0.0038194988 residue: 0.0051238833 chi: 19 0.0009085004 residue: 0.0000076614 chi: 20 0.0061229875 residue: 0.0079963476 chi: 21 0.0011089567 residue: 0.0000892628 Average number of iter. to solve lin. system: 28.2 Total CPU time : 68492.9 s atom # 7 q point # 1 iter # 5 chi: 1 0.0002594536 residue: 0.0001314127 chi: 2 0.0002975526 residue: 0.0048752291 chi: 3 0.0038541966 residue: 0.0031702080 chi: 4 0.0004567478 residue: 0.0001133437 chi: 5 0.0199385976 residue: 0.0047727277 chi: 6 0.0022921163 residue: 0.0001573061 chi: 7 -0.1241636704 residue: 0.0022157218 chi: 8 0.0140697117 residue: 0.0005469285 chi: 9 0.0256326269 residue: 0.0036384794 chi: 10 0.0025686732 residue: 0.0002572171 chi: 11 0.0193693121 residue: 0.0436773350 chi: 12 0.0006835362 residue: 0.0033631515 chi: 13 0.0003655212 residue: 0.0002498152 chi: 14 -0.0010427958 residue: 0.0041776060 chi: 15 0.0002934020 residue: 0.0001294219 chi: 16 0.0003972492 residue: 0.0049648360 chi: 17 0.0004501304 residue: 0.0001273788 chi: 18 0.0010582240 residue: 0.0027612747 chi: 19 0.0006832755 residue: 0.0002252249 chi: 20 0.0015937840 residue: 0.0045292035 chi: 21 0.0008138322 residue: 0.0002951244 Average number of iter. to solve lin. system: 27.0 Total CPU time : 69800.1 s atom # 7 q point # 1 iter # 6 chi: 1 0.0003332606 residue: 0.0000738070 chi: 2 0.0008898549 residue: 0.0005923023 chi: 3 0.0040084157 residue: 0.0001542192 chi: 4 0.0005422966 residue: 0.0000855488 chi: 5 0.0217058575 residue: 0.0017672599 chi: 6 0.0021815087 residue: 0.0001106075 chi: 7 -0.1250911068 residue: 0.0009274364 chi: 8 0.0144070231 residue: 0.0003373114 chi: 9 0.0270706559 residue: 0.0014380290 chi: 10 0.0025133818 residue: 0.0000552914 chi: 11 0.0120417971 residue: 0.0073275150 chi: 12 0.0011352760 residue: 0.0004517397 chi: 13 0.0004490497 residue: 0.0000835286 chi: 14 -0.0002273735 residue: 0.0008154223 chi: 15 0.0002970954 residue: 0.0000036933 chi: 16 0.0012261340 residue: 0.0008288848 chi: 17 0.0004910521 residue: 0.0000409218 chi: 18 0.0014678590 residue: 0.0004096350 chi: 19 0.0007538197 residue: 0.0000705442 chi: 20 0.0023503781 residue: 0.0007565940 chi: 21 0.0008915968 residue: 0.0000777645 Average number of iter. to solve lin. system: 27.5 Total CPU time : 71147.7 s atom # 7 q point # 1 iter # 7 chi: 1 0.0003467679 residue: 0.0000135073 chi: 2 0.0012536937 residue: 0.0003638388 chi: 3 0.0042582160 residue: 0.0002498003 chi: 4 0.0005528923 residue: 0.0000105957 chi: 5 0.0220079945 residue: 0.0003021370 chi: 6 0.0022015071 residue: 0.0000199984 chi: 7 -0.1247357518 residue: 0.0003553550 chi: 8 0.0144428064 residue: 0.0000357833 chi: 9 0.0272603721 residue: 0.0001897162 chi: 10 0.0025413903 residue: 0.0000280085 chi: 11 0.0085157337 residue: 0.0035260634 chi: 12 0.0014394875 residue: 0.0003042115 chi: 13 0.0004662629 residue: 0.0000172132 chi: 14 0.0000526923 residue: 0.0002800658 chi: 15 0.0003107332 residue: 0.0000136379 chi: 16 0.0016009042 residue: 0.0003747702 chi: 17 0.0005061127 residue: 0.0000150606 chi: 18 0.0017294533 residue: 0.0002615943 chi: 19 0.0007737019 residue: 0.0000198822 chi: 20 0.0027532145 residue: 0.0004028364 chi: 21 0.0009180579 residue: 0.0000264611 Average number of iter. to solve lin. system: 27.5 Total CPU time : 72497.9 s atom # 7 q point # 1 iter # 8 chi: 1 0.0003389788 residue: 0.0000077891 chi: 2 0.0013269971 residue: 0.0000733034 chi: 3 0.0043355164 residue: 0.0000773003 chi: 4 0.0005450581 residue: 0.0000078342 chi: 5 0.0219340034 residue: 0.0000739910 chi: 6 0.0022157930 residue: 0.0000142858 chi: 7 -0.1246376408 residue: 0.0000981110 chi: 8 0.0144328774 residue: 0.0000099290 chi: 9 0.0272200527 residue: 0.0000403194 chi: 10 0.0025495456 residue: 0.0000081553 chi: 11 0.0081944116 residue: 0.0003213221 chi: 12 0.0014915655 residue: 0.0000520780 chi: 13 0.0004635535 residue: 0.0000027094 chi: 14 0.0000715695 residue: 0.0000188772 chi: 15 0.0003117913 residue: 0.0000010581 chi: 16 0.0016605945 residue: 0.0000596903 chi: 17 0.0005039011 residue: 0.0000022116 chi: 18 0.0017446414 residue: 0.0000151880 chi: 19 0.0007741246 residue: 0.0000004227 chi: 20 0.0027655210 residue: 0.0000123065 chi: 21 0.0009213445 residue: 0.0000032866 Average number of iter. to solve lin. system: 29.5 Total CPU time : 73970.4 s atom # 7 q point # 1 iter # 9 chi: 1 0.0003400989 residue: 0.0000011201 chi: 2 0.0013157439 residue: 0.0000112532 chi: 3 0.0043260150 residue: 0.0000095014 chi: 4 0.0005462977 residue: 0.0000012395 chi: 5 0.0219483313 residue: 0.0000143279 chi: 6 0.0022144781 residue: 0.0000013149 chi: 7 -0.1246595318 residue: 0.0000218909 chi: 8 0.0144323981 residue: 0.0000004794 chi: 9 0.0272298110 residue: 0.0000097583 chi: 10 0.0025495677 residue: 0.0000000221 chi: 11 0.0082302565 residue: 0.0000358449 chi: 12 0.0014935458 residue: 0.0000019804 chi: 13 0.0004639638 residue: 0.0000004103 chi: 14 0.0000574557 residue: 0.0000141138 chi: 15 0.0003129705 residue: 0.0000011792 chi: 16 0.0016551793 residue: 0.0000054152 chi: 17 0.0005048865 residue: 0.0000009854 chi: 18 0.0017464390 residue: 0.0000017976 chi: 19 0.0007718591 residue: 0.0000022655 chi: 20 0.0027658818 residue: 0.0000003608 chi: 21 0.0009184638 residue: 0.0000028807 Average number of iter. to solve lin. system: 28.5 Total CPU time : 75386.4 s atom # 7 q point # 1 iter # 10 chi: 1 0.0003402596 residue: 0.0000001607 chi: 2 0.0013006856 residue: 0.0000150583 chi: 3 0.0043137137 residue: 0.0000123013 chi: 4 0.0005469320 residue: 0.0000006343 chi: 5 0.0219506518 residue: 0.0000023205 chi: 6 0.0022141526 residue: 0.0000003255 chi: 7 -0.1246927153 residue: 0.0000331835 chi: 8 0.0144328088 residue: 0.0000004107 chi: 9 0.0272345749 residue: 0.0000047639 chi: 10 0.0025497215 residue: 0.0000001539 chi: 11 0.0083420957 residue: 0.0001118393 chi: 12 0.0014836383 residue: 0.0000099075 chi: 13 0.0004651021 residue: 0.0000011384 chi: 14 0.0000472582 residue: 0.0000101976 chi: 15 0.0003123927 residue: 0.0000005778 chi: 16 0.0016440056 residue: 0.0000111737 chi: 17 0.0005056111 residue: 0.0000007246 chi: 18 0.0017374333 residue: 0.0000090057 chi: 19 0.0007714033 residue: 0.0000004557 chi: 20 0.0027531942 residue: 0.0000126876 chi: 21 0.0009174369 residue: 0.0000010270 Average number of iter. to solve lin. system: 29.5 Total CPU time : 76875.2 s atom # 7 q point # 1 iter # 11 chi: 1 0.0003397997 residue: 0.0000004600 chi: 2 0.0013000251 residue: 0.0000006606 chi: 3 0.0043148821 residue: 0.0000011684 chi: 4 0.0005465831 residue: 0.0000003489 chi: 5 0.0219459115 residue: 0.0000047403 chi: 6 0.0022155996 residue: 0.0000014470 chi: 7 -0.1246937422 residue: 0.0000010269 chi: 8 0.0144323801 residue: 0.0000004287 chi: 9 0.0272318224 residue: 0.0000027525 chi: 10 0.0025509609 residue: 0.0000012393 chi: 11 0.0083479468 residue: 0.0000058510 chi: 12 0.0014861131 residue: 0.0000024748 chi: 13 0.0004652205 residue: 0.0000001184 chi: 14 0.0000445739 residue: 0.0000026843 chi: 15 0.0003120465 residue: 0.0000003462 chi: 16 0.0016449888 residue: 0.0000009832 chi: 17 0.0005058470 residue: 0.0000002360 chi: 18 0.0017368433 residue: 0.0000005900 chi: 19 0.0007719317 residue: 0.0000005283 chi: 20 0.0027513317 residue: 0.0000018625 chi: 21 0.0009180941 residue: 0.0000006572 Average number of iter. to solve lin. system: 30.3 Total CPU time : 78365.4 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 20h48m CPU 21h49m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 8 q point # 1 iter # 1 chi: 1 0.0000956595 chi: 2 0.0009075188 chi: 3 0.0007409972 chi: 4 0.0000946903 chi: 5 0.0002353114 chi: 6 0.0002944853 chi: 7 0.0316980095 chi: 8 -0.0574660251 chi: 9 0.0002777369 chi: 10 0.0003084663 chi: 11 0.0006778198 chi: 12 0.0000113029 chi: 13 -0.0000013392 chi: 14 0.0000173616 chi: 15 -0.0000014239 chi: 16 0.0000102987 chi: 17 -0.0000008221 chi: 18 0.0000023484 chi: 19 -0.0000037315 chi: 20 0.0000705027 chi: 21 -0.0000146630 Average number of iter. to solve lin. system: 60.0 Total CPU time : 81228.7 s atom # 8 q point # 1 iter # 2 chi: 1 0.0009658025 residue: 0.0008701430 chi: 2 0.0007981712 residue: 0.0001093476 chi: 3 0.0017616055 residue: 0.0010206083 chi: 4 0.0009494269 residue: 0.0008547367 chi: 5 0.0011981813 residue: 0.0009628699 chi: 6 0.0016444136 residue: 0.0013499283 chi: 7 0.0165245506 residue: 0.0151734588 chi: 8 -0.0495964875 residue: 0.0078695376 chi: 9 0.0023672600 residue: 0.0020895231 chi: 10 0.0016708109 residue: 0.0013623446 chi: 11 -0.0015164611 residue: 0.0021942809 chi: 12 0.0008938227 residue: 0.0008825199 chi: 13 0.0001105629 residue: 0.0001119021 chi: 14 0.0007200067 residue: 0.0007026450 chi: 15 0.0001006524 residue: 0.0001020763 chi: 16 0.0012670449 residue: 0.0012567462 chi: 17 0.0001061449 residue: 0.0001069670 chi: 18 0.0011626456 residue: 0.0011602971 chi: 19 0.0002334486 residue: 0.0002371801 chi: 20 0.0016034522 residue: 0.0015329495 chi: 21 0.0002672293 residue: 0.0002818923 Average number of iter. to solve lin. system: 28.0 Total CPU time : 82572.1 s atom # 8 q point # 1 iter # 3 chi: 1 0.0009100215 residue: 0.0000557810 chi: 2 -0.0004281610 residue: 0.0012263322 chi: 3 -0.0000257347 residue: 0.0017873401 chi: 4 0.0009545971 residue: 0.0000051702 chi: 5 0.0019219378 residue: 0.0007237565 chi: 6 0.0016339239 residue: 0.0000104897 chi: 7 0.0134883374 residue: 0.0030362133 chi: 8 -0.0452760765 residue: 0.0043204110 chi: 9 0.0024500574 residue: 0.0000827975 chi: 10 0.0017049568 residue: 0.0000341460 chi: 11 0.0060749697 residue: 0.0075914309 chi: 12 -0.0000596525 residue: 0.0009534752 chi: 13 0.0003367812 residue: 0.0002262182 chi: 14 -0.0003258122 residue: 0.0010458189 chi: 15 0.0002920401 residue: 0.0001913877 chi: 16 -0.0003039898 residue: 0.0015710348 chi: 17 0.0003823111 residue: 0.0002761662 chi: 18 0.0005726899 residue: 0.0005899556 chi: 19 0.0007082703 residue: 0.0004748216 chi: 20 0.0005258222 residue: 0.0010776300 chi: 21 0.0007608345 residue: 0.0004936052 Average number of iter. to solve lin. system: 27.0 Total CPU time : 83931.3 s atom # 8 q point # 1 iter # 4 chi: 1 0.0007711063 residue: 0.0001389151 chi: 2 0.0019203065 residue: 0.0023484674 chi: 3 0.0015397742 residue: 0.0015655088 chi: 4 0.0007565379 residue: 0.0001980592 chi: 5 0.0039365171 residue: 0.0020145793 chi: 6 0.0016221177 residue: 0.0000118062 chi: 7 0.0150852425 residue: 0.0015969051 chi: 8 -0.0431431792 residue: 0.0021328974 chi: 9 0.0039778967 residue: 0.0015278393 chi: 10 0.0016729062 residue: 0.0000320506 chi: 11 -0.0152924712 residue: 0.0213674409 chi: 12 0.0016222501 residue: 0.0016819026 chi: 13 0.0003550696 residue: 0.0000182885 chi: 14 0.0015744875 residue: 0.0019002997 chi: 15 0.0002906831 residue: 0.0000013570 chi: 16 0.0021193995 residue: 0.0024233893 chi: 17 0.0003344589 residue: 0.0000478522 chi: 18 0.0018209451 residue: 0.0012482551 chi: 19 0.0007659718 residue: 0.0000577015 chi: 20 0.0026474207 residue: 0.0021215985 chi: 21 0.0008497825 residue: 0.0000889480 Average number of iter. to solve lin. system: 28.5 Total CPU time : 85342.4 s atom # 8 q point # 1 iter # 5 chi: 1 0.0007072135 residue: 0.0000638929 chi: 2 0.0002057167 residue: 0.0017145898 chi: 3 0.0005644258 residue: 0.0009753484 chi: 4 0.0006982366 residue: 0.0000583013 chi: 5 0.0019419765 residue: 0.0019945406 chi: 6 0.0015571180 residue: 0.0000649997 chi: 7 0.0140853717 residue: 0.0009998708 chi: 8 -0.0433930238 residue: 0.0002498446 chi: 9 0.0025471948 residue: 0.0014307019 chi: 10 0.0015605877 residue: 0.0001123185 chi: 11 0.0008870013 residue: 0.0161794725 chi: 12 0.0003576769 residue: 0.0012645732 chi: 13 0.0002375931 residue: 0.0001174765 chi: 14 0.0003066313 residue: 0.0012678562 chi: 15 0.0001853777 residue: 0.0001053054 chi: 16 0.0004626118 residue: 0.0016567877 chi: 17 0.0002436286 residue: 0.0000908302 chi: 18 0.0006734868 residue: 0.0011474583 chi: 19 0.0006732592 residue: 0.0000927126 chi: 20 0.0009073081 residue: 0.0017401126 chi: 21 0.0007343979 residue: 0.0001153846 Average number of iter. to solve lin. system: 27.0 Total CPU time : 86729.6 s atom # 8 q point # 1 iter # 6 chi: 1 0.0007261083 residue: 0.0000188948 chi: 2 0.0000205324 residue: 0.0001851843 chi: 3 0.0004969602 residue: 0.0000674655 chi: 4 0.0007178359 residue: 0.0000195993 chi: 5 0.0017287927 residue: 0.0002131837 chi: 6 0.0015156179 residue: 0.0000415001 chi: 7 0.0141624555 residue: 0.0000770838 chi: 8 -0.0437925776 residue: 0.0003995538 chi: 9 0.0023868457 residue: 0.0001603491 chi: 10 0.0015232090 residue: 0.0000373787 chi: 11 0.0025767783 residue: 0.0016897770 chi: 12 0.0002627971 residue: 0.0000948798 chi: 13 0.0002133440 residue: 0.0000242491 chi: 14 0.0000956966 residue: 0.0002109347 chi: 15 0.0001865477 residue: 0.0000011700 chi: 16 0.0002644906 residue: 0.0001981212 chi: 17 0.0002319304 residue: 0.0000116983 chi: 18 0.0006537734 residue: 0.0000197134 chi: 19 0.0005941063 residue: 0.0000791529 chi: 20 0.0008067694 residue: 0.0001005386 chi: 21 0.0006503270 residue: 0.0000840709 Average number of iter. to solve lin. system: 28.1 Total CPU time : 88135.5 s atom # 8 q point # 1 iter # 7 chi: 1 0.0007645374 residue: 0.0000384291 chi: 2 0.0003195276 residue: 0.0002989952 chi: 3 0.0007086734 residue: 0.0002117132 chi: 4 0.0007590137 residue: 0.0000411779 chi: 5 0.0019741376 residue: 0.0002453449 chi: 6 0.0015226411 residue: 0.0000070232 chi: 7 0.0144144633 residue: 0.0002520078 chi: 8 -0.0440884033 residue: 0.0002958256 chi: 9 0.0025917733 residue: 0.0002049277 chi: 10 0.0015411364 residue: 0.0000179274 chi: 11 0.0000521792 residue: 0.0025245992 chi: 12 0.0004694144 residue: 0.0002066173 chi: 13 0.0002311658 residue: 0.0000178218 chi: 14 0.0003328834 residue: 0.0002371868 chi: 15 0.0002005655 residue: 0.0000140178 chi: 16 0.0005692559 residue: 0.0003047653 chi: 17 0.0002427719 residue: 0.0000108415 chi: 18 0.0008331233 residue: 0.0001793500 chi: 19 0.0005751320 residue: 0.0000189743 chi: 20 0.0010875268 residue: 0.0002807573 chi: 21 0.0006316624 residue: 0.0000186647 Average number of iter. to solve lin. system: 28.0 Total CPU time : 89590.0 s atom # 8 q point # 1 iter # 8 chi: 1 0.0007615462 residue: 0.0000029912 chi: 2 0.0003066774 residue: 0.0000128501 chi: 3 0.0007072895 residue: 0.0000013839 chi: 4 0.0007548981 residue: 0.0000041156 chi: 5 0.0019542765 residue: 0.0000198611 chi: 6 0.0015267605 residue: 0.0000041195 chi: 7 0.0144419416 residue: 0.0000274783 chi: 8 -0.0441110624 residue: 0.0000226591 chi: 9 0.0025714248 residue: 0.0000203486 chi: 10 0.0015451354 residue: 0.0000039990 chi: 11 0.0001302976 residue: 0.0000781184 chi: 12 0.0004675022 residue: 0.0000019122 chi: 13 0.0002286629 residue: 0.0000025029 chi: 14 0.0003194698 residue: 0.0000134136 chi: 15 0.0001977523 residue: 0.0000028133 chi: 16 0.0005582410 residue: 0.0000110149 chi: 17 0.0002410963 residue: 0.0000016756 chi: 18 0.0008303252 residue: 0.0000027981 chi: 19 0.0005777222 residue: 0.0000025902 chi: 20 0.0010859138 residue: 0.0000016130 chi: 21 0.0006337468 residue: 0.0000020845 Average number of iter. to solve lin. system: 28.0 Total CPU time : 91102.3 s atom # 8 q point # 1 iter # 9 chi: 1 0.0007593222 residue: 0.0000022241 chi: 2 0.0002959996 residue: 0.0000106778 chi: 3 0.0007034463 residue: 0.0000038432 chi: 4 0.0007527132 residue: 0.0000021849 chi: 5 0.0019350762 residue: 0.0000192004 chi: 6 0.0015284916 residue: 0.0000017311 chi: 7 0.0144348115 residue: 0.0000071300 chi: 8 -0.0441289935 residue: 0.0000179311 chi: 9 0.0025610360 residue: 0.0000103887 chi: 10 0.0015459534 residue: 0.0000008179 chi: 11 0.0002597949 residue: 0.0001294973 chi: 12 0.0004589676 residue: 0.0000085345 chi: 13 0.0002268563 residue: 0.0000018066 chi: 14 0.0003114687 residue: 0.0000080011 chi: 15 0.0001951661 residue: 0.0000025862 chi: 16 0.0005482347 residue: 0.0000100063 chi: 17 0.0002391807 residue: 0.0000019157 chi: 18 0.0008201093 residue: 0.0000102160 chi: 19 0.0005785129 residue: 0.0000007907 chi: 20 0.0010699116 residue: 0.0000160021 chi: 21 0.0006346975 residue: 0.0000009507 Average number of iter. to solve lin. system: 29.5 Total CPU time : 92686.5 s atom # 8 q point # 1 iter # 10 chi: 1 0.0007595877 residue: 0.0000002655 chi: 2 0.0002964730 residue: 0.0000004734 chi: 3 0.0007029487 residue: 0.0000004975 chi: 4 0.0007529367 residue: 0.0000002235 chi: 5 0.0019393274 residue: 0.0000042513 chi: 6 0.0015287438 residue: 0.0000002522 chi: 7 0.0144347642 residue: 0.0000000473 chi: 8 -0.0441305119 residue: 0.0000015184 chi: 9 0.0025635926 residue: 0.0000025565 chi: 10 0.0015463310 residue: 0.0000003776 chi: 11 0.0002444860 residue: 0.0000153089 chi: 12 0.0004605650 residue: 0.0000015973 chi: 13 0.0002270249 residue: 0.0000001685 chi: 14 0.0003118602 residue: 0.0000003915 chi: 15 0.0001954995 residue: 0.0000003335 chi: 16 0.0005491754 residue: 0.0000009408 chi: 17 0.0002394115 residue: 0.0000002309 chi: 18 0.0008218541 residue: 0.0000017449 chi: 19 0.0005788521 residue: 0.0000003392 chi: 20 0.0010722451 residue: 0.0000023334 chi: 21 0.0006350740 residue: 0.0000003765 Average number of iter. to solve lin. system: 29.5 Total CPU time : 94288.0 s atom # 8 q point # 1 iter # 11 chi: 1 0.0007596776 residue: 0.0000000898 chi: 2 0.0002948001 residue: 0.0000016729 chi: 3 0.0007016880 residue: 0.0000012607 chi: 4 0.0007530192 residue: 0.0000000825 chi: 5 0.0019386563 residue: 0.0000006711 chi: 6 0.0015290336 residue: 0.0000002898 chi: 7 0.0144328065 residue: 0.0000019577 chi: 8 -0.0441332979 residue: 0.0000027860 chi: 9 0.0025635460 residue: 0.0000000466 chi: 10 0.0015464994 residue: 0.0000001684 chi: 11 0.0002583958 residue: 0.0000139098 chi: 12 0.0004596349 residue: 0.0000009301 chi: 13 0.0002270584 residue: 0.0000000335 chi: 14 0.0003106973 residue: 0.0000011630 chi: 15 0.0001956177 residue: 0.0000001182 chi: 16 0.0005478719 residue: 0.0000013035 chi: 17 0.0002394323 residue: 0.0000000208 chi: 18 0.0008209761 residue: 0.0000008780 chi: 19 0.0005790305 residue: 0.0000001785 chi: 20 0.0010707677 residue: 0.0000014774 chi: 21 0.0006352684 residue: 0.0000001943 Average number of iter. to solve lin. system: 30.0 Total CPU time : 95901.0 s atom # 8 q point # 1 iter # 12 chi: 1 0.0007596613 residue: 0.0000000163 chi: 2 0.0002950643 residue: 0.0000002642 chi: 3 0.0007020326 residue: 0.0000003446 chi: 4 0.0007529996 residue: 0.0000000196 chi: 5 0.0019382882 residue: 0.0000003681 chi: 6 0.0015290540 residue: 0.0000000204 chi: 7 0.0144332150 residue: 0.0000004086 chi: 8 -0.0441333059 residue: 0.0000000080 chi: 9 0.0025633788 residue: 0.0000001672 chi: 10 0.0015465080 residue: 0.0000000086 chi: 11 0.0002575168 residue: 0.0000008790 chi: 12 0.0004597104 residue: 0.0000000755 chi: 13 0.0002270705 residue: 0.0000000121 chi: 14 0.0003108117 residue: 0.0000001144 chi: 15 0.0001956057 residue: 0.0000000120 chi: 16 0.0005480572 residue: 0.0000001853 chi: 17 0.0002394343 residue: 0.0000000020 chi: 18 0.0008209365 residue: 0.0000000396 chi: 19 0.0005790139 residue: 0.0000000166 chi: 20 0.0010708159 residue: 0.0000000482 chi: 21 0.0006352388 residue: 0.0000000295 Average number of iter. to solve lin. system: 29.5 Total CPU time : 97504.7 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d 1h58m CPU 1d 3h 9m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 9 q point # 1 iter # 1 chi: 1 0.0002667383 chi: 2 0.0445661320 chi: 3 0.0119158172 chi: 4 0.0009403184 chi: 5 0.0022194231 chi: 6 0.0007351265 chi: 7 0.0620765852 chi: 8 0.0002776544 chi: 9 -0.2214796794 chi: 10 0.0316801050 chi: 11 0.0302637758 chi: 12 -0.0001363684 chi: 13 0.0000187940 chi: 14 0.0026314149 chi: 15 0.0000117923 chi: 16 0.0025769802 chi: 17 0.0000358623 chi: 18 0.0009940101 chi: 19 0.0000057596 chi: 20 0.0042513286 chi: 21 0.0000323783 Average number of iter. to solve lin. system: 62.0 Total CPU time :100516.1 s atom # 9 q point # 1 iter # 2 chi: 1 0.0015281610 residue: 0.0012614227 chi: 2 0.0326365960 residue: 0.0119295360 chi: 3 0.0033818936 residue: 0.0085339236 chi: 4 0.0013333470 residue: 0.0003930286 chi: 5 0.0025088055 residue: 0.0002893825 chi: 6 0.0010003515 residue: 0.0002652250 chi: 7 0.0349551601 residue: 0.0271214251 chi: 8 0.0023675499 residue: 0.0020898955 chi: 9 -0.1312923746 residue: 0.0901873048 chi: 10 0.0165249861 residue: 0.0151551189 chi: 11 -0.0246781389 residue: 0.0549419147 chi: 12 0.0018238684 residue: 0.0019602368 chi: 13 0.0007200753 residue: 0.0007012813 chi: 14 0.0037289276 residue: 0.0010975127 chi: 15 0.0008872948 residue: 0.0008755025 chi: 16 0.0076266873 residue: 0.0050497070 chi: 17 0.0011815681 residue: 0.0011457058 chi: 18 0.0053506673 residue: 0.0043566572 chi: 19 0.0010300368 residue: 0.0010242772 chi: 20 0.0040605326 residue: 0.0001907959 chi: 21 0.0009555814 residue: 0.0009232031 Average number of iter. to solve lin. system: 30.5 Total CPU time :101984.0 s atom # 9 q point # 1 iter # 3 chi: 1 0.0021625245 residue: 0.0006343634 chi: 2 0.0151040894 residue: 0.0175325066 chi: 3 0.0000097716 residue: 0.0033721219 chi: 4 0.0005895211 residue: 0.0007438258 chi: 5 -0.0054353924 residue: 0.0079441979 chi: 6 0.0002430100 residue: 0.0007573415 chi: 7 0.0220808506 residue: 0.0128743095 chi: 8 0.0024210446 residue: 0.0000534947 chi: 9 -0.1310795496 residue: 0.0002128250 chi: 10 0.0145352024 residue: 0.0019897837 chi: 11 0.0716074898 residue: 0.0962856286 chi: 12 -0.0045185914 residue: 0.0063424598 chi: 13 0.0000370201 residue: 0.0006830551 chi: 14 -0.0038332996 residue: 0.0075622272 chi: 15 0.0002648655 residue: 0.0006224293 chi: 16 -0.0043101603 residue: 0.0119368475 chi: 17 0.0009549267 residue: 0.0002266414 chi: 18 -0.0029131088 residue: 0.0082637762 chi: 19 0.0008925988 residue: 0.0001374381 chi: 20 -0.0051330571 residue: 0.0091935897 chi: 21 0.0004005563 residue: 0.0005550251 Average number of iter. to solve lin. system: 28.0 Total CPU time :103471.2 s atom # 9 q point # 1 iter # 4 chi: 1 0.0024578962 residue: 0.0002953718 chi: 2 0.0241457954 residue: 0.0090417060 chi: 3 0.0069081082 residue: 0.0068983365 chi: 4 0.0005742064 residue: 0.0000153148 chi: 5 0.0047830565 residue: 0.0102184489 chi: 6 0.0003626955 residue: 0.0001196854 chi: 7 0.0288568295 residue: 0.0067759790 chi: 8 0.0028318639 residue: 0.0004108193 chi: 9 -0.1221086698 residue: 0.0089708798 chi: 10 0.0145646465 residue: 0.0000294441 chi: 11 -0.0202586415 residue: 0.0918661313 chi: 12 0.0028366790 residue: 0.0073552704 chi: 13 0.0004030512 residue: 0.0003660311 chi: 14 0.0037296082 residue: 0.0075629079 chi: 15 0.0005822221 residue: 0.0003173566 chi: 16 0.0055450588 residue: 0.0098552190 chi: 17 0.0010785625 residue: 0.0001236357 chi: 18 0.0035323891 residue: 0.0064454979 chi: 19 0.0009108415 residue: 0.0000182427 chi: 20 0.0049244857 residue: 0.0100575428 chi: 21 0.0005522164 residue: 0.0001516601 Average number of iter. to solve lin. system: 27.5 Total CPU time :104934.4 s atom # 9 q point # 1 iter # 5 chi: 1 0.0022724383 residue: 0.0001854579 chi: 2 0.0203138551 residue: 0.0038319403 chi: 3 0.0039587180 residue: 0.0029493901 chi: 4 0.0005047639 residue: 0.0000694424 chi: 5 0.0003968352 residue: 0.0043862213 chi: 6 0.0002743856 residue: 0.0000883099 chi: 7 0.0258923247 residue: 0.0029645049 chi: 8 0.0025789577 residue: 0.0002529062 chi: 9 -0.1243654273 residue: 0.0022567575 chi: 10 0.0141527633 residue: 0.0004118832 chi: 11 0.0179641719 residue: 0.0382228135 chi: 12 -0.0009123262 residue: 0.0037490052 chi: 13 0.0003055901 residue: 0.0000974611 chi: 14 0.0007624856 residue: 0.0029671227 chi: 15 0.0003768983 residue: 0.0002053237 chi: 16 0.0016896169 residue: 0.0038554419 chi: 17 0.0008144521 residue: 0.0002641104 chi: 18 0.0012142660 residue: 0.0023181231 chi: 19 0.0007059442 residue: 0.0002048972 chi: 20 0.0004844497 residue: 0.0044400360 chi: 21 0.0004535314 residue: 0.0000986850 Average number of iter. to solve lin. system: 27.0 Total CPU time :106401.9 s atom # 9 q point # 1 iter # 6 chi: 1 0.0021650179 residue: 0.0001074204 chi: 2 0.0218817715 residue: 0.0015679164 chi: 3 0.0040774222 residue: 0.0001187042 chi: 4 0.0005778129 residue: 0.0000730490 chi: 5 0.0009027684 residue: 0.0005059332 chi: 6 0.0003362238 residue: 0.0000618383 chi: 7 0.0271932934 residue: 0.0013009688 chi: 8 0.0025180905 residue: 0.0000608671 chi: 9 -0.1252154678 residue: 0.0008500405 chi: 10 0.0144459125 residue: 0.0002931492 chi: 11 0.0116792456 residue: 0.0062849263 chi: 12 -0.0001811293 residue: 0.0007311969 chi: 13 0.0002998052 residue: 0.0000057848 chi: 14 0.0011428199 residue: 0.0003803343 chi: 15 0.0004478847 residue: 0.0000709864 chi: 16 0.0023095420 residue: 0.0006199251 chi: 17 0.0008784689 residue: 0.0000640168 chi: 18 0.0015340551 residue: 0.0003197891 chi: 19 0.0007660002 residue: 0.0000600560 chi: 20 0.0012173004 residue: 0.0007328507 chi: 21 0.0004838501 residue: 0.0000303186 Average number of iter. to solve lin. system: 27.5 Total CPU time :107789.0 s atom # 9 q point # 1 iter # 7 chi: 1 0.0021980364 residue: 0.0000330185 chi: 2 0.0220987234 residue: 0.0002169519 chi: 3 0.0043847991 residue: 0.0003073769 chi: 4 0.0005790729 residue: 0.0000012600 chi: 5 0.0013127986 residue: 0.0004100302 chi: 6 0.0003425346 residue: 0.0000063107 chi: 7 0.0273146819 residue: 0.0001213884 chi: 8 0.0025545056 residue: 0.0000364151 chi: 9 -0.1246913677 residue: 0.0005241001 chi: 10 0.0144508009 residue: 0.0000048884 chi: 11 0.0079673605 residue: 0.0037118851 chi: 12 0.0001030182 residue: 0.0002841475 chi: 13 0.0003146886 residue: 0.0000148834 chi: 14 0.0014749924 residue: 0.0003321725 chi: 15 0.0004603244 residue: 0.0000124397 chi: 16 0.0027255109 residue: 0.0004159690 chi: 17 0.0008998996 residue: 0.0000214307 chi: 18 0.0018090174 residue: 0.0002749623 chi: 19 0.0007810718 residue: 0.0000150715 chi: 20 0.0016183095 residue: 0.0004010091 chi: 21 0.0004957393 residue: 0.0000118892 Average number of iter. to solve lin. system: 27.8 Total CPU time :109210.3 s atom # 9 q point # 1 iter # 8 chi: 1 0.0022140838 residue: 0.0000160473 chi: 2 0.0219555472 residue: 0.0001431762 chi: 3 0.0044399285 residue: 0.0000551293 chi: 4 0.0005689619 residue: 0.0000101109 chi: 5 0.0013426443 residue: 0.0000298457 chi: 6 0.0003323330 residue: 0.0000102016 chi: 7 0.0272222627 residue: 0.0000924192 chi: 8 0.0025625873 residue: 0.0000080817 chi: 9 -0.1246049665 residue: 0.0000864012 chi: 10 0.0144337750 residue: 0.0000170258 chi: 11 0.0080962101 residue: 0.0001288495 chi: 12 0.0000825102 residue: 0.0000205080 chi: 13 0.0003144484 residue: 0.0000002402 chi: 14 0.0014934617 residue: 0.0000184694 chi: 15 0.0004549083 residue: 0.0000054160 chi: 16 0.0026884203 residue: 0.0000370906 chi: 17 0.0009013931 residue: 0.0000014935 chi: 18 0.0017936059 residue: 0.0000154115 chi: 19 0.0007801739 residue: 0.0000008978 chi: 20 0.0016294905 residue: 0.0000111810 chi: 21 0.0004921022 residue: 0.0000036371 Average number of iter. to solve lin. system: 29.5 Total CPU time :110677.3 s atom # 9 q point # 1 iter # 9 chi: 1 0.0022130956 residue: 0.0000009881 chi: 2 0.0219742233 residue: 0.0000186761 chi: 3 0.0044348762 residue: 0.0000050523 chi: 4 0.0005702291 residue: 0.0000012672 chi: 5 0.0013373105 residue: 0.0000053337 chi: 6 0.0003335251 residue: 0.0000011921 chi: 7 0.0272355562 residue: 0.0000132935 chi: 8 0.0025629603 residue: 0.0000003730 chi: 9 -0.1246223809 residue: 0.0000174144 chi: 10 0.0144335236 residue: 0.0000002514 chi: 11 0.0080802241 residue: 0.0000159859 chi: 12 0.0000726967 residue: 0.0000098135 chi: 13 0.0003158455 residue: 0.0000013971 chi: 14 0.0014997543 residue: 0.0000062925 chi: 15 0.0004555496 residue: 0.0000006412 chi: 16 0.0026942096 residue: 0.0000057893 chi: 17 0.0008987373 residue: 0.0000026558 chi: 18 0.0017991398 residue: 0.0000055339 chi: 19 0.0007779688 residue: 0.0000022051 chi: 20 0.0016299820 residue: 0.0000004915 chi: 21 0.0004931791 residue: 0.0000010769 Average number of iter. to solve lin. system: 28.0 Total CPU time :112063.7 s atom # 9 q point # 1 iter # 10 chi: 1 0.0022123889 residue: 0.0000007067 chi: 2 0.0219695532 residue: 0.0000046700 chi: 3 0.0044170025 residue: 0.0000178738 chi: 4 0.0005708074 residue: 0.0000005783 chi: 5 0.0013138013 residue: 0.0000235092 chi: 6 0.0003335954 residue: 0.0000000704 chi: 7 0.0272345225 residue: 0.0000010337 chi: 8 0.0025626960 residue: 0.0000002643 chi: 9 -0.1246594525 residue: 0.0000370716 chi: 10 0.0144328931 residue: 0.0000006305 chi: 11 0.0082645321 residue: 0.0001843080 chi: 12 0.0000552415 residue: 0.0000174551 chi: 13 0.0003151421 residue: 0.0000007034 chi: 14 0.0014843842 residue: 0.0000153701 chi: 15 0.0004562355 residue: 0.0000006859 chi: 16 0.0026744637 residue: 0.0000197459 chi: 17 0.0008970044 residue: 0.0000017329 chi: 18 0.0017858968 residue: 0.0000132430 chi: 19 0.0007769255 residue: 0.0000010433 chi: 20 0.0016102855 residue: 0.0000196965 chi: 21 0.0004936598 residue: 0.0000004807 Average number of iter. to solve lin. system: 28.5 Total CPU time :113537.2 s atom # 9 q point # 1 iter # 11 chi: 1 0.0022132662 residue: 0.0000008773 chi: 2 0.0219642509 residue: 0.0000053023 chi: 3 0.0044161956 residue: 0.0000008068 chi: 4 0.0005704763 residue: 0.0000003311 chi: 5 0.0013111164 residue: 0.0000026849 chi: 6 0.0003331621 residue: 0.0000004334 chi: 7 0.0272313081 residue: 0.0000032144 chi: 8 0.0025633733 residue: 0.0000006773 chi: 9 -0.1246614367 residue: 0.0000019842 chi: 10 0.0144322726 residue: 0.0000006206 chi: 11 0.0082903831 residue: 0.0000258510 chi: 12 0.0000523404 residue: 0.0000029011 chi: 13 0.0003146914 residue: 0.0000004506 chi: 14 0.0014836044 residue: 0.0000007798 chi: 15 0.0004562777 residue: 0.0000000422 chi: 16 0.0026706624 residue: 0.0000038013 chi: 17 0.0008973581 residue: 0.0000003537 chi: 18 0.0017836494 residue: 0.0000022474 chi: 19 0.0007772765 residue: 0.0000003510 chi: 20 0.0016084476 residue: 0.0000018378 chi: 21 0.0004937193 residue: 0.0000000595 Average number of iter. to solve lin. system: 29.5 Total CPU time :115095.5 s atom # 9 q point # 1 iter # 12 chi: 1 0.0022133430 residue: 0.0000000767 chi: 2 0.0219633341 residue: 0.0000009168 chi: 3 0.0044157661 residue: 0.0000004295 chi: 4 0.0005703981 residue: 0.0000000781 chi: 5 0.0013100218 residue: 0.0000010946 chi: 6 0.0003330375 residue: 0.0000001246 chi: 7 0.0272310380 residue: 0.0000002701 chi: 8 0.0025633804 residue: 0.0000000070 chi: 9 -0.1246624111 residue: 0.0000009744 chi: 10 0.0144321503 residue: 0.0000001222 chi: 11 0.0082968323 residue: 0.0000064492 chi: 12 0.0000512138 residue: 0.0000011266 chi: 13 0.0003144913 residue: 0.0000002001 chi: 14 0.0014841333 residue: 0.0000005289 chi: 15 0.0004561438 residue: 0.0000001339 chi: 16 0.0026692598 residue: 0.0000014026 chi: 17 0.0008975346 residue: 0.0000001765 chi: 18 0.0017831254 residue: 0.0000005240 chi: 19 0.0007773946 residue: 0.0000001181 chi: 20 0.0016085959 residue: 0.0000001483 chi: 21 0.0004936192 residue: 0.0000001001 Average number of iter. to solve lin. system: 28.5 Total CPU time :116596.9 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d 7h 5m CPU 1d 8h26m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 11 q point # 1 iter # 1 chi: 1 0.0004757262 chi: 2 0.0390176639 chi: 3 0.0216253294 chi: 4 0.0002159718 chi: 5 0.0388357211 chi: 6 0.0004723876 chi: 7 0.0306008140 chi: 8 0.0006774669 chi: 9 0.0302502823 chi: 10 0.0006759740 chi: 11 -0.3604093986 chi: 12 0.0303996318 chi: 13 0.0006831542 chi: 14 0.0304270602 chi: 15 0.0006713388 chi: 16 0.0387825358 chi: 17 0.0004678635 chi: 18 0.0216360200 chi: 19 0.0002157316 chi: 20 0.0390466446 chi: 21 0.0004802720 Average number of iter. to solve lin. system: 55.0 Total CPU time :119202.0 s atom # 11 q point # 1 iter # 2 chi: 1 -0.0005784939 residue: 0.0010542201 chi: 2 -0.0350900649 residue: 0.0741077288 chi: 3 -0.0241520999 residue: 0.0457774293 chi: 4 -0.0003565294 residue: 0.0005725012 chi: 5 -0.0349675241 residue: 0.0738032451 chi: 6 -0.0005751642 residue: 0.0010475518 chi: 7 -0.0250599987 residue: 0.0556608127 chi: 8 -0.0015194400 residue: 0.0021969069 chi: 9 -0.0246595453 residue: 0.0549098276 chi: 10 -0.0015262902 residue: 0.0022022642 chi: 11 0.3119202899 residue: 0.6723296886 chi: 12 -0.0247790554 residue: 0.0551786872 chi: 13 -0.0015333251 residue: 0.0022164794 chi: 14 -0.0249050105 residue: 0.0553320707 chi: 15 -0.0015141699 residue: 0.0021855087 chi: 16 -0.0349495461 residue: 0.0737320820 chi: 17 -0.0005712549 residue: 0.0010391184 chi: 18 -0.0241290611 residue: 0.0457650811 chi: 19 -0.0003581045 residue: 0.0005738361 chi: 20 -0.0350979309 residue: 0.0741445754 chi: 21 -0.0005866775 residue: 0.0010669495 Average number of iter. to solve lin. system: 28.0 Total CPU time :120552.1 s atom # 11 q point # 1 iter # 3 chi: 1 0.0002582245 residue: 0.0008367184 chi: 2 0.0050427717 residue: 0.0401328367 chi: 3 0.0019757297 residue: 0.0261278296 chi: 4 0.0000348686 residue: 0.0003913980 chi: 5 0.0050043920 residue: 0.0399719161 chi: 6 0.0002561591 residue: 0.0008313233 chi: 7 0.0051000732 residue: 0.0301600719 chi: 8 0.0000216091 residue: 0.0015410491 chi: 9 0.0050916650 residue: 0.0297512103 chi: 10 0.0000186042 residue: 0.0015448944 chi: 11 -0.0576538626 residue: 0.3695741525 chi: 12 0.0051114522 residue: 0.0298905076 chi: 13 0.0000206874 residue: 0.0015540125 chi: 14 0.0050819185 residue: 0.0299869289 chi: 15 0.0000200091 residue: 0.0015341790 chi: 16 0.0049900406 residue: 0.0399395867 chi: 17 0.0002546937 residue: 0.0008259485 chi: 18 0.0019882624 residue: 0.0261173234 chi: 19 0.0000348029 residue: 0.0003929074 chi: 20 0.0050501965 residue: 0.0401481274 chi: 21 0.0002582310 residue: 0.0008449085 Average number of iter. to solve lin. system: 25.0 Total CPU time :121809.3 s atom # 11 q point # 1 iter # 4 chi: 1 0.0004057399 residue: 0.0001475154 chi: 2 0.0086964853 residue: 0.0036537135 chi: 3 0.0046454595 residue: 0.0026697299 chi: 4 0.0001419454 residue: 0.0001070769 chi: 5 0.0086504934 residue: 0.0036461014 chi: 6 0.0004025837 residue: 0.0001464246 chi: 7 0.0079661831 residue: 0.0028661099 chi: 8 0.0002895195 residue: 0.0002679104 chi: 9 0.0079169040 residue: 0.0028252390 chi: 10 0.0002878725 residue: 0.0002692684 chi: 11 -0.0937141816 residue: 0.0360603191 chi: 12 0.0079505772 residue: 0.0028391250 chi: 13 0.0002908555 residue: 0.0002701682 chi: 14 0.0079306983 residue: 0.0028487798 chi: 15 0.0002875000 residue: 0.0002674908 chi: 16 0.0086288598 residue: 0.0036388192 chi: 17 0.0004007892 residue: 0.0001460956 chi: 18 0.0046564084 residue: 0.0026681461 chi: 19 0.0001421389 residue: 0.0001073359 chi: 20 0.0087096321 residue: 0.0036594356 chi: 21 0.0004066063 residue: 0.0001483753 Average number of iter. to solve lin. system: 24.5 Total CPU time :123028.0 s atom # 11 q point # 1 iter # 5 chi: 1 0.0003571211 residue: 0.0000486188 chi: 2 0.0090782457 residue: 0.0003817604 chi: 3 0.0048701544 residue: 0.0002246948 chi: 4 0.0001161838 residue: 0.0000257617 chi: 5 0.0090288366 residue: 0.0003783432 chi: 6 0.0003546612 residue: 0.0000479225 chi: 7 0.0082572360 residue: 0.0002910529 chi: 8 0.0002718814 residue: 0.0000176381 chi: 9 0.0082049186 residue: 0.0002880145 chi: 10 0.0002702789 residue: 0.0000175937 chi: 11 -0.0969734166 residue: 0.0032592350 chi: 12 0.0082395237 residue: 0.0002889466 chi: 13 0.0002734047 residue: 0.0000174509 chi: 14 0.0082212890 residue: 0.0002905907 chi: 15 0.0002697595 residue: 0.0000177405 chi: 16 0.0090077850 residue: 0.0003789253 chi: 17 0.0003524749 residue: 0.0000483143 chi: 18 0.0048809896 residue: 0.0002245812 chi: 19 0.0001163233 residue: 0.0000258155 chi: 20 0.0090903367 residue: 0.0003807046 chi: 21 0.0003584353 residue: 0.0000481709 Average number of iter. to solve lin. system: 24.9 Total CPU time :124324.1 s atom # 11 q point # 1 iter # 6 chi: 1 0.0003196741 residue: 0.0000374470 chi: 2 0.0090488470 residue: 0.0000293987 chi: 3 0.0048718529 residue: 0.0000016985 chi: 4 0.0000899967 residue: 0.0000261871 chi: 5 0.0090001138 residue: 0.0000287227 chi: 6 0.0003173797 residue: 0.0000372815 chi: 7 0.0082624292 residue: 0.0000051931 chi: 8 0.0002408549 residue: 0.0000310265 chi: 9 0.0082103207 residue: 0.0000054021 chi: 10 0.0002392584 residue: 0.0000310205 chi: 11 -0.0966112968 residue: 0.0003621198 chi: 12 0.0082451464 residue: 0.0000056227 chi: 13 0.0002423752 residue: 0.0000310295 chi: 14 0.0082263094 residue: 0.0000050204 chi: 15 0.0002389061 residue: 0.0000308534 chi: 16 0.0089784288 residue: 0.0000293563 chi: 17 0.0003152020 residue: 0.0000372729 chi: 18 0.0048831059 residue: 0.0000021162 chi: 19 0.0000900558 residue: 0.0000262675 chi: 20 0.0090613796 residue: 0.0000289571 chi: 21 0.0003209747 residue: 0.0000374607 Average number of iter. to solve lin. system: 27.0 Total CPU time :125639.9 s atom # 11 q point # 1 iter # 7 chi: 1 0.0003399550 residue: 0.0000202809 chi: 2 0.0091031824 residue: 0.0000543354 chi: 3 0.0049387411 residue: 0.0000668882 chi: 4 0.0001033913 residue: 0.0000133946 chi: 5 0.0090544726 residue: 0.0000543588 chi: 6 0.0003375529 residue: 0.0000201732 chi: 7 0.0083310511 residue: 0.0000686220 chi: 8 0.0002557554 residue: 0.0000149005 chi: 9 0.0082789883 residue: 0.0000686677 chi: 10 0.0002540504 residue: 0.0000147920 chi: 11 -0.0974165119 residue: 0.0008052151 chi: 12 0.0083137503 residue: 0.0000686039 chi: 13 0.0002572325 residue: 0.0000148573 chi: 14 0.0082950242 residue: 0.0000687148 chi: 15 0.0002537434 residue: 0.0000148374 chi: 16 0.0090327806 residue: 0.0000543518 chi: 17 0.0003353832 residue: 0.0000201812 chi: 18 0.0049499260 residue: 0.0000668201 chi: 19 0.0001034871 residue: 0.0000134313 chi: 20 0.0091157245 residue: 0.0000543449 chi: 21 0.0003412413 residue: 0.0000202666 Average number of iter. to solve lin. system: 27.5 Total CPU time :127012.7 s atom # 11 q point # 1 iter # 8 chi: 1 0.0003402055 residue: 0.0000002505 chi: 2 0.0090808999 residue: 0.0000222825 chi: 3 0.0049212381 residue: 0.0000175029 chi: 4 0.0001047408 residue: 0.0000013494 chi: 5 0.0090324067 residue: 0.0000220659 chi: 6 0.0003378040 residue: 0.0000002511 chi: 7 0.0083135903 residue: 0.0000174608 chi: 8 0.0002575756 residue: 0.0000018202 chi: 9 0.0082615328 residue: 0.0000174556 chi: 10 0.0002559228 residue: 0.0000018724 chi: 11 -0.0972453928 residue: 0.0001711191 chi: 12 0.0082964819 residue: 0.0000172684 chi: 13 0.0002590751 residue: 0.0000018426 chi: 14 0.0082773971 residue: 0.0000176271 chi: 15 0.0002555952 residue: 0.0000018517 chi: 16 0.0090104036 residue: 0.0000223770 chi: 17 0.0003356681 residue: 0.0000002849 chi: 18 0.0049325378 residue: 0.0000173881 chi: 19 0.0001048328 residue: 0.0000013458 chi: 20 0.0090936868 residue: 0.0000220377 chi: 21 0.0003414683 residue: 0.0000002270 Average number of iter. to solve lin. system: 28.0 Total CPU time :128329.5 s atom # 11 q point # 1 iter # 9 chi: 1 0.0003419397 residue: 0.0000017342 chi: 2 0.0090897624 residue: 0.0000088625 chi: 3 0.0049321539 residue: 0.0000109158 chi: 4 0.0001057346 residue: 0.0000009938 chi: 5 0.0090411406 residue: 0.0000087338 chi: 6 0.0003395523 residue: 0.0000017483 chi: 7 0.0083240199 residue: 0.0000104296 chi: 8 0.0002599661 residue: 0.0000023905 chi: 9 0.0082720391 residue: 0.0000105063 chi: 10 0.0002583048 residue: 0.0000023820 chi: 11 -0.0973839889 residue: 0.0001385961 chi: 12 0.0083069380 residue: 0.0000104562 chi: 13 0.0002614837 residue: 0.0000024086 chi: 14 0.0082879269 residue: 0.0000105298 chi: 15 0.0002579614 residue: 0.0000023662 chi: 16 0.0090192315 residue: 0.0000088279 chi: 17 0.0003373877 residue: 0.0000017196 chi: 18 0.0049434169 residue: 0.0000108791 chi: 19 0.0001058350 residue: 0.0000010022 chi: 20 0.0091024443 residue: 0.0000087575 chi: 21 0.0003432341 residue: 0.0000017657 Average number of iter. to solve lin. system: 27.5 Total CPU time :129627.9 s atom # 11 q point # 1 iter # 10 chi: 1 0.0003412404 residue: 0.0000006993 chi: 2 0.0090872742 residue: 0.0000024882 chi: 3 0.0049319121 residue: 0.0000002418 chi: 4 0.0001050480 residue: 0.0000006865 chi: 5 0.0090386871 residue: 0.0000024535 chi: 6 0.0003388526 residue: 0.0000006997 chi: 7 0.0083236502 residue: 0.0000003697 chi: 8 0.0002593858 residue: 0.0000005803 chi: 9 0.0082717254 residue: 0.0000003137 chi: 10 0.0002577237 residue: 0.0000005811 chi: 11 -0.0973713404 residue: 0.0000126484 chi: 12 0.0083066288 residue: 0.0000003092 chi: 13 0.0002609068 residue: 0.0000005769 chi: 14 0.0082875569 residue: 0.0000003700 chi: 15 0.0002573852 residue: 0.0000005762 chi: 16 0.0090167522 residue: 0.0000024793 chi: 17 0.0003366867 residue: 0.0000007010 chi: 18 0.0049431834 residue: 0.0000002335 chi: 19 0.0001051459 residue: 0.0000006892 chi: 20 0.0090999831 residue: 0.0000024612 chi: 21 0.0003425341 residue: 0.0000007000 Average number of iter. to solve lin. system: 27.8 Total CPU time :130922.3 s atom # 11 q point # 1 iter # 11 chi: 1 0.0003403791 residue: 0.0000008613 chi: 2 0.0090855075 residue: 0.0000017667 chi: 3 0.0049319047 residue: 0.0000000075 chi: 4 0.0001041908 residue: 0.0000008572 chi: 5 0.0090369359 residue: 0.0000017512 chi: 6 0.0003379900 residue: 0.0000008626 chi: 7 0.0083237255 residue: 0.0000000753 chi: 8 0.0002584623 residue: 0.0000009235 chi: 9 0.0082718679 residue: 0.0000001425 chi: 10 0.0002567957 residue: 0.0000009280 chi: 11 -0.0973614865 residue: 0.0000098540 chi: 12 0.0083067688 residue: 0.0000001400 chi: 13 0.0002599833 residue: 0.0000009235 chi: 14 0.0082876398 residue: 0.0000000829 chi: 15 0.0002564658 residue: 0.0000009194 chi: 16 0.0090149874 residue: 0.0000017648 chi: 17 0.0003358235 residue: 0.0000008632 chi: 18 0.0049431824 residue: 0.0000000010 chi: 19 0.0001042855 residue: 0.0000008603 chi: 20 0.0090982296 residue: 0.0000017534 chi: 21 0.0003416711 residue: 0.0000008630 Average number of iter. to solve lin. system: 29.0 Total CPU time :132251.2 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d11h15m CPU 1d12h45m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 12 q point # 1 iter # 1 chi: 1 0.0000323017 chi: 2 0.0042995675 chi: 3 0.0010187040 chi: 4 0.0000058541 chi: 5 0.0026163815 chi: 6 0.0000371412 chi: 7 0.0026117174 chi: 8 0.0000113028 chi: 9 -0.0001363684 chi: 10 0.0000189474 chi: 11 0.0304134240 chi: 12 -0.2214185309 chi: 13 0.0316799318 chi: 14 0.0620997187 chi: 15 0.0002774848 chi: 16 0.0021959009 chi: 17 0.0007365520 chi: 18 0.0117598116 chi: 19 0.0009417172 chi: 20 0.0444428617 chi: 21 0.0002672908 Average number of iter. to solve lin. system: 62.0 Total CPU time :134970.9 s atom # 12 q point # 1 iter # 2 chi: 1 0.0009585969 residue: 0.0009262952 chi: 2 0.0040726343 residue: 0.0002269332 chi: 3 0.0053261704 residue: 0.0043074664 chi: 4 0.0010315326 residue: 0.0010256785 chi: 5 0.0076991477 residue: 0.0050827662 chi: 6 0.0011934471 residue: 0.0011563059 chi: 7 0.0037794615 residue: 0.0011677441 chi: 8 0.0008938550 residue: 0.0008825523 chi: 9 0.0018238799 residue: 0.0019602483 chi: 10 0.0007233936 residue: 0.0007044462 chi: 11 -0.0247979174 residue: 0.0552113414 chi: 12 -0.1312641352 residue: 0.0901543957 chi: 13 0.0165263010 residue: 0.0151536308 chi: 14 0.0349508218 residue: 0.0271488969 chi: 15 0.0023651754 residue: 0.0020876906 chi: 16 0.0025050060 residue: 0.0003091051 chi: 17 0.0009947936 residue: 0.0002582416 chi: 18 0.0033780412 residue: 0.0083817704 chi: 19 0.0013216285 residue: 0.0003799112 chi: 20 0.0326283046 residue: 0.0118145571 chi: 21 0.0015194487 residue: 0.0012521579 Average number of iter. to solve lin. system: 31.5 Total CPU time :136397.5 s atom # 12 q point # 1 iter # 3 chi: 1 0.0005872703 residue: 0.0003713266 chi: 2 -0.0020604017 residue: 0.0061330361 chi: 3 -0.0001739965 residue: 0.0055001669 chi: 4 0.0009363711 residue: 0.0000951616 chi: 5 -0.0002922143 residue: 0.0079913620 chi: 6 0.0010416161 residue: 0.0001518310 chi: 7 -0.0013246201 residue: 0.0051040816 chi: 8 0.0004773808 residue: 0.0004164742 chi: 9 -0.0023964815 residue: 0.0042203614 chi: 10 0.0002682254 residue: 0.0004551683 chi: 11 0.0395716242 residue: 0.0643695416 chi: 12 -0.1311621715 residue: 0.0001019638 chi: 13 0.0151984509 residue: 0.0013278501 chi: 14 0.0263940025 residue: 0.0085568193 chi: 15 0.0024006206 residue: 0.0000354452 chi: 16 -0.0028046551 residue: 0.0053096610 chi: 17 0.0004928207 residue: 0.0005019729 chi: 18 0.0010964712 residue: 0.0022815700 chi: 19 0.0008316212 residue: 0.0004900073 chi: 20 0.0209185605 residue: 0.0117097441 chi: 21 0.0019425976 residue: 0.0004231488 Average number of iter. to solve lin. system: 28.0 Total CPU time :137674.1 s atom # 12 q point # 1 iter # 4 chi: 1 0.0005539475 residue: 0.0000333228 chi: 2 0.0041031459 residue: 0.0061635477 chi: 3 0.0030778846 residue: 0.0032518811 chi: 4 0.0009098418 residue: 0.0000265293 chi: 5 0.0048683710 residue: 0.0051605853 chi: 6 0.0010846357 residue: 0.0000430196 chi: 7 0.0031299812 residue: 0.0044546014 chi: 8 0.0005730905 residue: 0.0000957097 chi: 9 0.0022011252 residue: 0.0045976067 chi: 10 0.0003865779 residue: 0.0001183525 chi: 11 -0.0130107895 residue: 0.0525824137 chi: 12 -0.1231423584 residue: 0.0080198131 chi: 13 0.0146331654 residue: 0.0005652855 chi: 14 0.0285322002 residue: 0.0021381977 chi: 15 0.0027788567 residue: 0.0003782361 chi: 16 0.0038652271 residue: 0.0066698821 chi: 17 0.0003736287 residue: 0.0001191920 chi: 18 0.0061807353 residue: 0.0050842640 chi: 19 0.0006003879 residue: 0.0002312333 chi: 20 0.0236948398 residue: 0.0027762793 chi: 21 0.0023955823 residue: 0.0004529848 Average number of iter. to solve lin. system: 28.0 Total CPU time :139018.6 s atom # 12 q point # 1 iter # 5 chi: 1 0.0004357878 residue: 0.0001181597 chi: 2 0.0002732895 residue: 0.0038298565 chi: 3 0.0010213688 residue: 0.0020565158 chi: 4 0.0006841522 residue: 0.0002256896 chi: 5 0.0014462720 residue: 0.0034220990 chi: 6 0.0008031518 residue: 0.0002814839 chi: 7 0.0006003543 residue: 0.0025296269 chi: 8 0.0003561752 residue: 0.0002169153 chi: 9 -0.0010997873 residue: 0.0033009125 chi: 10 0.0002928798 residue: 0.0000936981 chi: 11 0.0202887732 residue: 0.0332995627 chi: 12 -0.1241559116 residue: 0.0010135532 chi: 13 0.0140558195 residue: 0.0005773459 chi: 14 0.0255361800 residue: 0.0029960202 chi: 15 0.0025758493 residue: 0.0002030074 chi: 16 0.0002103076 residue: 0.0036549195 chi: 17 0.0002460421 residue: 0.0001275866 chi: 18 0.0038615942 residue: 0.0023191411 chi: 19 0.0004721298 residue: 0.0001282580 chi: 20 0.0197895135 residue: 0.0039053264 chi: 21 0.0022853231 residue: 0.0001102592 Average number of iter. to solve lin. system: 28.0 Total CPU time :140374.4 s atom # 12 q point # 1 iter # 6 chi: 1 0.0004747808 residue: 0.0000389930 chi: 2 0.0013005003 residue: 0.0010272109 chi: 3 0.0015629440 residue: 0.0005415751 chi: 4 0.0007461412 residue: 0.0000619890 chi: 5 0.0023898183 residue: 0.0009435463 chi: 6 0.0008733299 residue: 0.0000701781 chi: 7 0.0012164076 residue: 0.0006160533 chi: 8 0.0004392742 residue: 0.0000830989 chi: 9 -0.0001666741 residue: 0.0009331132 chi: 10 0.0003038275 residue: 0.0000109478 chi: 11 0.0111844730 residue: 0.0091043002 chi: 12 -0.1247568278 residue: 0.0006009162 chi: 13 0.0143598930 residue: 0.0003040735 chi: 14 0.0270397408 residue: 0.0015035608 chi: 15 0.0025323006 residue: 0.0000435487 chi: 16 0.0010146813 residue: 0.0008043737 chi: 17 0.0003155745 residue: 0.0000695324 chi: 18 0.0041793896 residue: 0.0003177955 chi: 19 0.0005491539 residue: 0.0000770241 chi: 20 0.0216509930 residue: 0.0018614795 chi: 21 0.0021890328 residue: 0.0000962903 Average number of iter. to solve lin. system: 27.5 Total CPU time :141701.8 s atom # 12 q point # 1 iter # 7 chi: 1 0.0004928689 residue: 0.0000180881 chi: 2 0.0015789494 residue: 0.0002784490 chi: 3 0.0017654446 residue: 0.0002025006 chi: 4 0.0007724232 residue: 0.0000262820 chi: 5 0.0027051245 residue: 0.0003153061 chi: 6 0.0009047675 residue: 0.0000314376 chi: 7 0.0014414400 residue: 0.0002250324 chi: 8 0.0004585823 residue: 0.0000193081 chi: 9 0.0000520375 residue: 0.0002187117 chi: 10 0.0003149767 residue: 0.0000111492 chi: 11 0.0085162715 residue: 0.0026682015 chi: 12 -0.1246408278 residue: 0.0001160000 chi: 13 0.0144274742 residue: 0.0000675811 chi: 14 0.0272436183 residue: 0.0002038774 chi: 15 0.0025518388 residue: 0.0000195382 chi: 16 0.0012574216 residue: 0.0002427403 chi: 17 0.0003348813 residue: 0.0000193068 chi: 18 0.0043265196 residue: 0.0001471300 chi: 19 0.0005694957 residue: 0.0000203418 chi: 20 0.0219657773 residue: 0.0003147844 chi: 21 0.0021962133 residue: 0.0000071805 Average number of iter. to solve lin. system: 28.0 Total CPU time :143066.7 s atom # 12 q point # 1 iter # 8 chi: 1 0.0004925960 residue: 0.0000002729 chi: 2 0.0016364797 residue: 0.0000575304 chi: 3 0.0017793773 residue: 0.0000139327 chi: 4 0.0007766810 residue: 0.0000042578 chi: 5 0.0027172346 residue: 0.0000121102 chi: 6 0.0009120183 residue: 0.0000072507 chi: 7 0.0014888216 residue: 0.0000473816 chi: 8 0.0004580728 residue: 0.0000005094 chi: 9 0.0000761677 residue: 0.0000241302 chi: 10 0.0003158880 residue: 0.0000009113 chi: 11 0.0082088578 residue: 0.0003074138 chi: 12 -0.1245955049 residue: 0.0000453229 chi: 13 0.0144305217 residue: 0.0000030476 chi: 14 0.0272222226 residue: 0.0000213957 chi: 15 0.0025594590 residue: 0.0000076202 chi: 16 0.0013207524 residue: 0.0000633308 chi: 17 0.0003297743 residue: 0.0000051071 chi: 18 0.0043911079 residue: 0.0000645883 chi: 19 0.0005653597 residue: 0.0000041360 chi: 20 0.0219168434 residue: 0.0000489339 chi: 21 0.0022082233 residue: 0.0000120100 Average number of iter. to solve lin. system: 29.5 Total CPU time :144499.5 s atom # 12 q point # 1 iter # 9 chi: 1 0.0004939409 residue: 0.0000013448 chi: 2 0.0016304710 residue: 0.0000060088 chi: 3 0.0017794587 residue: 0.0000000814 chi: 4 0.0007750327 residue: 0.0000016483 chi: 5 0.0027131907 residue: 0.0000040439 chi: 6 0.0009099915 residue: 0.0000020268 chi: 7 0.0014922813 residue: 0.0000034597 chi: 8 0.0004585099 residue: 0.0000004371 chi: 9 0.0000578675 residue: 0.0000183002 chi: 10 0.0003172073 residue: 0.0000013193 chi: 11 0.0082730084 residue: 0.0000641507 chi: 12 -0.1246247044 residue: 0.0000291995 chi: 13 0.0144316466 residue: 0.0000011248 chi: 14 0.0272266512 residue: 0.0000044286 chi: 15 0.0025604207 residue: 0.0000009616 chi: 16 0.0013074878 residue: 0.0000132646 chi: 17 0.0003307155 residue: 0.0000009413 chi: 18 0.0043828093 residue: 0.0000082986 chi: 19 0.0005667466 residue: 0.0000013870 chi: 20 0.0219225676 residue: 0.0000057242 chi: 21 0.0022080599 residue: 0.0000001634 Average number of iter. to solve lin. system: 29.5 Total CPU time :145862.7 s atom # 12 q point # 1 iter # 10 chi: 1 0.0004943210 residue: 0.0000003801 chi: 2 0.0016311076 residue: 0.0000006366 chi: 3 0.0017789012 residue: 0.0000005575 chi: 4 0.0007748404 residue: 0.0000001924 chi: 5 0.0027131485 residue: 0.0000000422 chi: 6 0.0009095462 residue: 0.0000004453 chi: 7 0.0014912227 residue: 0.0000010586 chi: 8 0.0004593171 residue: 0.0000008072 chi: 9 0.0000584904 residue: 0.0000006229 chi: 10 0.0003170345 residue: 0.0000001727 chi: 11 0.0082695408 residue: 0.0000034676 chi: 12 -0.1246351605 residue: 0.0000104562 chi: 13 0.0144317805 residue: 0.0000001340 chi: 14 0.0272340820 residue: 0.0000074308 chi: 15 0.0025605755 residue: 0.0000001548 chi: 16 0.0013065197 residue: 0.0000009680 chi: 17 0.0003308750 residue: 0.0000001594 chi: 18 0.0043806691 residue: 0.0000021401 chi: 19 0.0005670421 residue: 0.0000002955 chi: 20 0.0219305302 residue: 0.0000079626 chi: 21 0.0022079064 residue: 0.0000001535 Average number of iter. to solve lin. system: 28.0 Total CPU time :147170.1 s atom # 12 q point # 1 iter # 11 chi: 1 0.0004942763 residue: 0.0000000447 chi: 2 0.0016193403 residue: 0.0000117673 chi: 3 0.0017712628 residue: 0.0000076385 chi: 4 0.0007741660 residue: 0.0000006744 chi: 5 0.0027011013 residue: 0.0000120472 chi: 6 0.0009084363 residue: 0.0000011098 chi: 7 0.0014830222 residue: 0.0000082005 chi: 8 0.0004592650 residue: 0.0000000521 chi: 9 0.0000471812 residue: 0.0000113092 chi: 10 0.0003162569 residue: 0.0000007777 chi: 11 0.0083781310 residue: 0.0001085903 chi: 12 -0.1246465023 residue: 0.0000113418 chi: 13 0.0144289824 residue: 0.0000027982 chi: 14 0.0272292249 residue: 0.0000048571 chi: 15 0.0025608799 residue: 0.0000003044 chi: 16 0.0012927799 residue: 0.0000137398 chi: 17 0.0003303365 residue: 0.0000005385 chi: 18 0.0043715094 residue: 0.0000091597 chi: 19 0.0005665872 residue: 0.0000004549 chi: 20 0.0219231506 residue: 0.0000073796 chi: 21 0.0022082532 residue: 0.0000003468 Average number of iter. to solve lin. system: 30.5 Total CPU time :148557.8 s atom # 12 q point # 1 iter # 12 chi: 1 0.0004943830 residue: 0.0000001067 chi: 2 0.0016261881 residue: 0.0000068477 chi: 3 0.0017746773 residue: 0.0000034146 chi: 4 0.0007745508 residue: 0.0000003848 chi: 5 0.0027058843 residue: 0.0000047830 chi: 6 0.0009089783 residue: 0.0000005420 chi: 7 0.0014881349 residue: 0.0000051127 chi: 8 0.0004594962 residue: 0.0000002312 chi: 9 0.0000514991 residue: 0.0000043180 chi: 10 0.0003162810 residue: 0.0000000242 chi: 11 0.0083251814 residue: 0.0000529496 chi: 12 -0.1246443788 residue: 0.0000021235 chi: 13 0.0144297209 residue: 0.0000007386 chi: 14 0.0272340322 residue: 0.0000048073 chi: 15 0.0025611268 residue: 0.0000002469 chi: 16 0.0012983042 residue: 0.0000055243 chi: 17 0.0003303878 residue: 0.0000000513 chi: 18 0.0043753184 residue: 0.0000038090 chi: 19 0.0005666768 residue: 0.0000000895 chi: 20 0.0219287687 residue: 0.0000056181 chi: 21 0.0022084662 residue: 0.0000002130 Average number of iter. to solve lin. system: 28.0 Total CPU time :149833.8 s atom # 12 q point # 1 iter # 13 chi: 1 0.0004943979 residue: 0.0000000149 chi: 2 0.0016276226 residue: 0.0000014346 chi: 3 0.0017751270 residue: 0.0000004497 chi: 4 0.0007745428 residue: 0.0000000080 chi: 5 0.0027063855 residue: 0.0000005012 chi: 6 0.0009089724 residue: 0.0000000059 chi: 7 0.0014889715 residue: 0.0000008366 chi: 8 0.0004595749 residue: 0.0000000787 chi: 9 0.0000521739 residue: 0.0000006747 chi: 10 0.0003162654 residue: 0.0000000156 chi: 11 0.0083165584 residue: 0.0000086230 chi: 12 -0.1246453421 residue: 0.0000009633 chi: 13 0.0144298596 residue: 0.0000001387 chi: 14 0.0272360411 residue: 0.0000020089 chi: 15 0.0025609935 residue: 0.0000001333 chi: 16 0.0012987788 residue: 0.0000004747 chi: 17 0.0003304543 residue: 0.0000000666 chi: 18 0.0043754700 residue: 0.0000001516 chi: 19 0.0005667778 residue: 0.0000001011 chi: 20 0.0219310334 residue: 0.0000022648 chi: 21 0.0022083045 residue: 0.0000001616 Average number of iter. to solve lin. system: 29.0 Total CPU time :151146.6 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): 1.545E-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: Number of symmetries in the small group of q, nsymq = 1 + the symmetry q -> -q+G 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 ) This transformation sends q -> -q+G isym = 2 identity cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( 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 = 72 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 = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 15) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 16) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 17) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 18) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 19) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 20) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 21) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 25) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 27) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 28) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 29) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 30) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 31) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 32) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 33) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 34) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 35) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 36) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k ( 39) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k ( 41) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k ( 42) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 43) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k ( 44) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k ( 45) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k ( 46) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 47) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k ( 48) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k ( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 50) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 51) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 52) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 53) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k ( 54) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 55) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k ( 56) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0312500 k ( 57) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0312500 k ( 58) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k ( 59) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k ( 60) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k ( 61) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 62) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 63) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k ( 64) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k ( 65) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 66) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0312500 k ( 67) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.0312500 k ( 68) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0312500 k ( 69) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k ( 70) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0312500 k ( 71) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0312500 k ( 72) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0312500 Atomic wfc used for the projector on the Hubbard manifold are orthogonalized Total time spent up to now is: HP : 1d16h18m CPU 1d18h 0m WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 16 q point # 1 iter # 1 chi: 1 0.0000584867 chi: 2 0.0045965893 chi: 3 0.0004131409 chi: 4 -0.0000039998 chi: 5 0.0052494319 chi: 6 -0.0000057089 chi: 7 0.0043648222 chi: 8 0.0000102977 chi: 9 0.0025770341 chi: 10 0.0000685764 chi: 11 0.0388000497 chi: 12 0.0021960730 chi: 13 0.0009072487 chi: 14 0.0445150328 chi: 15 0.0002352214 chi: 16 -0.2224708847 chi: 17 0.0321482485 chi: 18 0.0600396559 chi: 19 0.0002110455 chi: 20 0.0003578552 chi: 21 0.0008146003 Average number of iter. to solve lin. system: 62.0 Total CPU time :153869.9 s atom # 16 q point # 1 iter # 2 chi: 1 0.0015845251 residue: 0.0015260385 chi: 2 0.0090645201 residue: 0.0044679308 chi: 3 0.0034856865 residue: 0.0030725455 chi: 4 0.0009759154 residue: 0.0009799153 chi: 5 0.0053748518 residue: 0.0001254199 chi: 6 0.0012051743 residue: 0.0012108832 chi: 7 0.0040903579 residue: 0.0002744643 chi: 8 0.0012670518 residue: 0.0012567542 chi: 9 0.0076267593 residue: 0.0050497252 chi: 10 0.0015869932 residue: 0.0015184168 chi: 11 -0.0349746477 residue: 0.0737746974 chi: 12 0.0025050434 residue: 0.0003089704 chi: 13 0.0007979594 residue: 0.0001092893 chi: 14 0.0326831350 residue: 0.0118318978 chi: 15 0.0011988659 residue: 0.0009636445 chi: 16 -0.1291692173 residue: 0.0933016674 chi: 17 0.0164893900 residue: 0.0156588585 chi: 18 0.0353993329 residue: 0.0246403230 chi: 19 0.0018102575 residue: 0.0015992120 chi: 20 0.0026915634 residue: 0.0023337082 chi: 21 0.0007089904 residue: 0.0001056098 Average number of iter. to solve lin. system: 31.0 Total CPU time :155276.2 s atom # 16 q point # 1 iter # 3 chi: 1 0.0012358370 residue: 0.0003486881 chi: 2 -0.0010369177 residue: 0.0101014378 chi: 3 -0.0023414693 residue: 0.0058271558 chi: 4 0.0006413056 residue: 0.0003346098 chi: 5 -0.0025992943 residue: 0.0079741461 chi: 6 0.0006374459 residue: 0.0005677284 chi: 7 -0.0020456821 residue: 0.0061360400 chi: 8 0.0005825633 residue: 0.0006844886 chi: 9 -0.0002984884 residue: 0.0079252477 chi: 10 0.0011181300 residue: 0.0004688632 chi: 11 0.0508436197 residue: 0.0858182674 chi: 12 -0.0027926997 residue: 0.0052977431 chi: 13 0.0002607472 residue: 0.0005372122 chi: 14 0.0209979632 residue: 0.0116851718 chi: 15 0.0015137212 residue: 0.0003148553 chi: 16 -0.1329652574 residue: 0.0037960401 chi: 17 0.0152661906 residue: 0.0012231994 chi: 18 0.0256120847 residue: 0.0097872482 chi: 19 0.0021483708 residue: 0.0003381133 chi: 20 -0.0048135011 residue: 0.0075050645 chi: 21 0.0002594913 residue: 0.0004494991 Average number of iter. to solve lin. system: 28.0 Total CPU time :156568.2 s atom # 16 q point # 1 iter # 4 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd11 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd10 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd13 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd16 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd14 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd23 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd27 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd21 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd28 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd24 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd12 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd6 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd2 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd8 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd5 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd4 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd7 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd22 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd15 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd29 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd1 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd19 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd25 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd32 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd20 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd26 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd30 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd31 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine diropn (99): error opening Ferrocene/HP/Ferrocene.mixd9 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...