Program HP v.6.4 starts on 14Mar2020 at 17: 1:16 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), running on 24 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 24 =--------------------------------------------------------------------------= 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 data from directory: /workdir/lmtg_mm/FeO8.save/ Message from routine read_upf:: Pseudo file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md Message from routine read_upf:: Pseudo file O.pbesol-n-kjpaw_psl.0.1.UPF has been fixed on the fly. To avoid this message in the future, permanently fix your pseudo files following these instructions: https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md IMPORTANT: XC functional enforced from input : Exchange-correlation = PBESOL ( 1 4 10 8 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file O.pbesol-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 40 12 1794 632 113 Max 82 41 13 1797 636 115 Sum 1955 969 311 43089 15201 2743 Generating pointlists ... new r_m : 0.2063 (alat units) 1.6910 (a.u.) for type 1 new r_m : 0.2063 (alat units) 1.6910 (a.u.) for type 2 new r_m : 0.2063 (alat units) 1.6910 (a.u.) for type 3 Check: negative core charge= -0.000061 --- in v_hubbard --- Hubbard energy 0.0000 ------- bravais-lattice index = 0 lattice parameter (alat) = 8.1990 (a.u.) unit-cell volume = 275.5832 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 kinetic-energy cut-off = 55.00 (Ry) charge density cut-off = 440.00 (Ry) conv. thresh. for NSCF = 1.0E-11 conv. thresh. for chi = 1.0E-04 Input Hubbard parameters (in eV): U ( 1) = 1.00000E-08 U ( 2) = 1.00000E-08 celldm(1) = 8.19900 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 0.5000 0.5000 ) a(2) = ( 0.5000 1.0000 0.5000 ) a(3) = ( 0.5000 0.5000 1.0000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.5000 -0.5000 -0.5000 ) b(2) = ( -0.5000 1.5000 -0.5000 ) b(3) = ( -0.5000 -0.5000 1.5000 ) Atoms inside the unit cell (Cartesian axes): site n. atom mass positions (alat units) 1 Fe1 55.9349 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Fe2 55.9349 tau( 2) = ( 0.50000 0.50000 0.00000 ) 3 O 15.9949 tau( 3) = ( 0.50000 0.00000 0.00000 ) 4 O 15.9949 tau( 4) = ( 1.00000 0.50000 0.00000 ) Atom which will be perturbed: 1 Fe1 55.9349 tau( 1) = ( 0.00000 0.00000 0.00000 ) ===================================================================== PERTURBED ATOM # 1 site n. atom mass positions (alat units) 1 Fe1 55.9349 tau( 1) = ( 0.00000 0.00000 0.00000 ) ===================================================================== The perturbed atom has a type which is unique! The grid of q-points ( 5, 5, 5) ( 19 q-points ) : N xq(1) xq(2) xq(3) wq 1 0.000000000 0.000000000 0.000000000 0.008000000 2 -0.100000000 -0.100000000 0.300000000 0.048000000 3 -0.200000000 -0.200000000 0.600000000 0.048000000 4 -0.200000000 0.200000000 0.200000000 0.048000000 5 -0.300000000 0.100000000 0.500000000 0.096000000 6 0.100000000 0.500000000 -0.700000000 0.096000000 7 -0.000000000 0.400000000 -0.400000000 0.048000000 8 -0.400000000 0.400000000 0.400000000 0.048000000 9 0.000000000 0.800000000 -0.800000000 0.048000000 10 0.100000000 0.100000000 0.100000000 0.016000000 11 0.000000000 0.000000000 0.400000000 0.048000000 12 0.400000000 0.400000000 -0.800000000 0.048000000 13 0.300000000 0.300000000 -0.500000000 0.048000000 14 -0.100000000 0.300000000 0.300000000 0.048000000 15 0.300000000 0.700000000 -0.900000000 0.096000000 16 0.200000000 0.600000000 -0.600000000 0.096000000 17 0.700000000 -0.500000000 -0.500000000 0.048000000 18 0.200000000 0.200000000 0.200000000 0.016000000 19 0.600000000 0.600000000 -1.000000000 0.048000000 =-------------------------------------------------------------= Calculation for q # 5 = ( -0.3000000 0.1000000 0.5000000 ) =-------------------------------------------------------------= Performing NSCF calculation at all points k and k+q... Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 3* 3 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 40 14 1794 632 131 Max 82 41 15 1797 636 133 Sum 1955 969 347 43089 15201 3159 bravais-lattice index = 0 lattice parameter (alat) = 8.1990 a.u. unit-cell volume = 275.5832 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 (up: 22.00, down: 22.00) number of Kohn-Sham states= 26 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 440.0000 Ry Exchange-correlation = PBESOL ( 1 4 10 8 0 0) celldm(1)= 8.199000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.500000 0.500000 ) a(2) = ( 0.500000 1.000000 0.500000 ) a(3) = ( 0.500000 0.500000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.500000 -0.500000 -0.500000 ) b(2) = ( -0.500000 1.500000 -0.500000 ) b(3) = ( -0.500000 -0.500000 1.500000 ) PseudoPot. # 1 for Fe read from file: ./pseudos/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: 7febcda02fc281f884e3aa15a414695d Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: ./pseudos/Fe.pbesol-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: 7febcda02fc281f884e3aa15a414695d Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: PSQ Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ./pseudos/O.pbesol-n-kjpaw_psl.0.1.UPF MD5 check sum: 126339daddaa87477ab44acfa0b5aa00 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe1 16.00 55.93490 Fe( 1.00) Fe2 16.00 55.93490 Fe( 1.00) O 6.00 15.99490 O ( 1.00) Starting magnetic structure atomic species magnetization Fe1 0.000 Fe2 0.000 O 0.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe1 2 0.0000 0.0000 0.0000 0.0000 Fe2 2 0.0000 0.0000 0.0000 0.0000 12 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Fe1 tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Fe2 tau( 2) = ( 0.5000000 0.5000000 0.0000000 ) 3 O tau( 3) = ( 0.5000000 0.0000000 0.0000000 ) 4 O tau( 4) = ( 1.0000000 0.5000000 0.0000000 ) number of k points= 128 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 43089 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 15201 G-vectors FFT dimensions: ( 48, 48, 48) Estimated max dynamical RAM per process > 13.92 MB Estimated total dynamical RAM > 334.04 MB Generating pointlists ... Check: negative core charge= -0.000061 The potential is recalculated from file : /workdir/lmtg_mm/HP/FeO8.save/charge-density Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 0.00000001 alpha( 1) = 0.00000000 U( 2) = 0.00000001 alpha( 2) = 0.00000000 atom 1 Tr[ns(na)] (up, down, total) = 4.92569 1.43146 6.35715 spin 1 eigenvalues: 0.976 0.976 0.990 0.990 0.993 eigenvectors: 0.381 0.548 0.032 0.039 0.000 0.046 0.001 0.059 0.561 0.333 0.006 0.042 0.592 0.027 0.333 0.548 0.381 0.039 0.032 0.000 0.019 0.028 0.278 0.342 0.333 occupations: 0.977 -0.001 -0.001 0.000 -0.003 -0.001 0.991 0.001 -0.003 -0.001 -0.001 0.001 0.991 0.003 -0.001 0.000 -0.003 0.003 0.977 -0.000 -0.003 -0.001 -0.001 -0.000 0.991 spin 2 eigenvalues: 0.173 0.177 0.177 0.453 0.453 eigenvectors: 0.000 0.956 0.016 0.015 0.013 0.333 0.007 0.012 0.034 0.615 0.333 0.003 0.016 0.594 0.054 0.000 0.016 0.956 0.013 0.015 0.333 0.018 0.000 0.345 0.303 occupations: 0.184 -0.018 -0.018 0.000 -0.037 -0.018 0.354 -0.091 -0.032 0.091 -0.018 -0.091 0.354 0.032 0.091 0.000 -0.032 0.032 0.184 -0.000 -0.037 0.091 0.091 -0.000 0.354 atomic mag. moment = 3.494227 atom 2 Tr[ns(na)] (up, down, total) = 1.43146 4.92569 6.35715 spin 1 eigenvalues: 0.173 0.177 0.177 0.453 0.453 eigenvectors: 0.000 0.972 0.001 0.017 0.011 0.333 0.004 0.014 0.016 0.633 0.333 0.005 0.013 0.565 0.084 0.000 0.001 0.972 0.011 0.017 0.333 0.018 0.000 0.392 0.256 occupations: 0.184 -0.018 -0.018 0.000 -0.037 -0.018 0.354 -0.091 -0.032 0.091 -0.018 -0.091 0.354 0.032 0.091 0.000 -0.032 0.032 0.184 -0.000 -0.037 0.091 0.091 -0.000 0.354 spin 2 eigenvalues: 0.976 0.976 0.990 0.990 0.993 eigenvectors: 0.163 0.766 0.040 0.031 0.000 0.047 0.000 0.025 0.594 0.333 0.016 0.032 0.558 0.062 0.333 0.766 0.163 0.031 0.040 0.000 0.008 0.039 0.346 0.273 0.333 occupations: 0.977 -0.001 -0.001 0.000 -0.003 -0.001 0.991 0.001 -0.003 -0.001 -0.001 0.001 0.991 0.003 -0.001 0.000 -0.003 0.003 0.977 -0.000 -0.003 -0.001 -0.001 -0.000 0.991 atomic mag. moment = -3.494227 N of occupied +U levels = 12.714295 --- exit write_ns --- Atomic wfc used for LDA+U Projector are orthogonalized Starting wfcs are 34 atomic wfcs Checking if some PAW data can be deallocated... Band Structure Calculation Davidson diagonalization with overlap ethr = 1.00E-11, avg # of iterations = 17.6 total cpu time spent up to now is -1.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied, lowest unoccupied level (ev): 14.0441 13.7664 Writing output data file FeO8.save/ Done! WRITING LINEAR-RESPONSE SUMMARY: No symmetry (except the identity)! Symmetry matrices (and vectors of fractional translations if f/=0): isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) G cutoff = 749.2292 ( 1797 G-vectors) FFT grid: ( 72, 72, 72) G cutoff = 374.6146 ( 633 G-vectors) smooth grid: ( 48, 48, 48) Number of k (and k+q if q/=0) points = 256 cart. coord. (in units 2pi/alat) k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( -0.3000000 0.1000000 0.5000000), wk = 0.0000000 k ( 3) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0156250 k ( 4) = ( -0.4250000 -0.0250000 0.8750000), wk = 0.0000000 k ( 5) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0156250 k ( 6) = ( -0.0500000 0.3500000 -0.2500000), wk = 0.0000000 k ( 7) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 8) = ( -0.5500000 0.3500000 0.7500000), wk = 0.0000000 k ( 9) = ( 0.1250000 0.6250000 -0.8750000), wk = 0.0156250 k ( 10) = ( -0.1750000 0.7250000 -0.3750000), wk = 0.0000000 k ( 11) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k ( 12) = ( -0.3000000 0.6000000 0.0000000), wk = 0.0000000 k ( 13) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 14) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0000000 k ( 15) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k ( 16) = ( -0.1750000 0.2250000 0.6250000), wk = 0.0000000 k ( 17) = ( 0.5000000 0.5000000 -1.0000000), wk = 0.0156250 k ( 18) = ( 0.2000000 0.6000000 -0.5000000), wk = 0.0000000 k ( 19) = ( 0.3750000 0.3750000 -0.6250000), wk = 0.0156250 k ( 20) = ( 0.0750000 0.4750000 -0.1250000), wk = 0.0000000 k ( 21) = ( 0.8750000 -0.6250000 -0.6250000), wk = 0.0156250 k ( 22) = ( 0.5750000 -0.5250000 -0.1250000), wk = 0.0000000 k ( 23) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0156250 k ( 24) = ( 0.4500000 -0.6500000 0.2500000), wk = 0.0000000 k ( 25) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 26) = ( -0.5500000 -0.1500000 0.2500000), wk = 0.0000000 k ( 27) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k ( 28) = ( -0.1750000 0.2250000 0.1250000), wk = 0.0000000 k ( 29) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0156250 k ( 30) = ( -0.6750000 0.2250000 0.6250000), wk = 0.0000000 k ( 31) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0156250 k ( 32) = ( -0.1750000 -0.2750000 0.6250000), wk = 0.0000000 k ( 33) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k ( 34) = ( -0.4250000 0.4750000 0.3750000), wk = 0.0000000 k ( 35) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 k ( 36) = ( 0.0750000 -0.0250000 0.3750000), wk = 0.0000000 k ( 37) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 38) = ( 0.4500000 -0.1500000 0.2500000), wk = 0.0000000 k ( 39) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250 k ( 40) = ( -0.5500000 0.8500000 0.2500000), wk = 0.0000000 k ( 41) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 42) = ( -0.5500000 0.3500000 0.2500000), wk = 0.0000000 k ( 43) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 44) = ( -0.5500000 -0.1500000 0.7500000), wk = 0.0000000 k ( 45) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 46) = ( -0.0500000 -0.1500000 0.2500000), wk = 0.0000000 k ( 47) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 48) = ( -0.0500000 0.3500000 0.2500000), wk = 0.0000000 k ( 49) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 50) = ( -0.0500000 -0.1500000 0.7500000), wk = 0.0000000 k ( 51) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0156250 k ( 52) = ( -0.9250000 -0.0250000 1.3750000), wk = 0.0000000 k ( 53) = ( 0.8750000 -0.6250000 -0.1250000), wk = 0.0156250 k ( 54) = ( 0.5750000 -0.5250000 0.3750000), wk = 0.0000000 k ( 55) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0156250 k ( 56) = ( -0.4250000 0.9750000 -0.1250000), wk = 0.0000000 k ( 57) = ( 0.6250000 -0.8750000 0.1250000), wk = 0.0156250 k ( 58) = ( 0.3250000 -0.7750000 0.6250000), wk = 0.0000000 k ( 59) = ( -0.8750000 0.1250000 0.6250000), wk = 0.0156250 k ( 60) = ( -1.1750000 0.2250000 1.1250000), wk = 0.0000000 k ( 61) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0156250 k ( 62) = ( -0.4250000 -0.5250000 1.3750000), wk = 0.0000000 k ( 63) = ( 0.6250000 0.1250000 -0.8750000), wk = 0.0156250 k ( 64) = ( 0.3250000 0.2250000 -0.3750000), wk = 0.0000000 k ( 65) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0156250 k ( 66) = ( -1.1750000 0.7250000 0.6250000), wk = 0.0000000 k ( 67) = ( 0.1250000 -0.8750000 0.6250000), wk = 0.0156250 k ( 68) = ( -0.1750000 -0.7750000 1.1250000), wk = 0.0000000 k ( 69) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0156250 k ( 70) = ( -0.9250000 0.9750000 0.3750000), wk = 0.0000000 k ( 71) = ( 0.8750000 -0.1250000 -0.6250000), wk = 0.0156250 k ( 72) = ( 0.5750000 -0.0250000 -0.1250000), wk = 0.0000000 k ( 73) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 74) = ( -0.8000000 0.1000000 1.0000000), wk = 0.0000000 k ( 75) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 76) = ( 0.2000000 -0.4000000 0.5000000), wk = 0.0000000 k ( 77) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0156250 k ( 78) = ( -0.3000000 -0.4000000 1.0000000), wk = 0.0000000 k ( 79) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 80) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0000000 k ( 81) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 82) = ( -0.8000000 0.6000000 0.5000000), wk = 0.0000000 k ( 83) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k ( 84) = ( 0.2000000 -0.4000000 1.0000000), wk = 0.0000000 k ( 85) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0156250 k ( 86) = ( 0.2000000 0.6000000 0.0000000), wk = 0.0000000 k ( 87) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k ( 88) = ( -0.4250000 -0.0250000 0.3750000), wk = 0.0000000 k ( 89) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250 k ( 90) = ( -0.8000000 -0.4000000 1.5000000), wk = 0.0000000 k ( 91) = ( 1.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 92) = ( 0.7000000 -0.4000000 0.0000000), wk = 0.0000000 k ( 93) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250 k ( 94) = ( -0.8000000 1.1000000 0.0000000), wk = 0.0000000 k ( 95) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0156250 k ( 96) = ( 0.2000000 -0.9000000 1.0000000), wk = 0.0000000 k ( 97) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250 k ( 98) = ( -1.3000000 0.6000000 1.0000000), wk = 0.0000000 k ( 99) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0156250 k ( 100) = ( -0.6750000 -0.2750000 1.1250000), wk = 0.0000000 k ( 101) = ( 0.6250000 -0.3750000 -0.3750000), wk = 0.0156250 k ( 102) = ( 0.3250000 -0.2750000 0.1250000), wk = 0.0000000 k ( 103) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0156250 k ( 104) = ( -0.6750000 0.7250000 0.1250000), wk = 0.0000000 k ( 105) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0156250 k ( 106) = ( 0.0750000 -0.5250000 0.8750000), wk = 0.0000000 k ( 107) = ( -0.6250000 0.3750000 0.3750000), wk = 0.0156250 k ( 108) = ( -0.9250000 0.4750000 0.8750000), wk = 0.0000000 k ( 109) = ( 0.6250000 -0.8750000 0.6250000), wk = 0.0156250 k ( 110) = ( 0.3250000 -0.7750000 1.1250000), wk = 0.0000000 k ( 111) = ( 0.6250000 0.6250000 -0.8750000), wk = 0.0156250 k ( 112) = ( 0.3250000 0.7250000 -0.3750000), wk = 0.0000000 k ( 113) = ( -0.8750000 0.6250000 0.6250000), wk = 0.0156250 k ( 114) = ( -1.1750000 0.7250000 1.1250000), wk = 0.0000000 k ( 115) = ( -0.6250000 -0.6250000 0.8750000), wk = 0.0156250 k ( 116) = ( -0.9250000 -0.5250000 1.3750000), wk = 0.0000000 k ( 117) = ( -0.6250000 0.8750000 -0.6250000), wk = 0.0156250 k ( 118) = ( -0.9250000 0.9750000 -0.1250000), wk = 0.0000000 k ( 119) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0156250 k ( 120) = ( 0.4500000 -0.6500000 0.7500000), wk = 0.0000000 k ( 121) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250 k ( 122) = ( -1.0500000 0.3500000 1.2500000), wk = 0.0000000 k ( 123) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250 k ( 124) = ( -1.0500000 0.8500000 0.7500000), wk = 0.0000000 k ( 125) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250 k ( 126) = ( -1.0500000 0.8500000 0.2500000), wk = 0.0000000 k ( 127) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0156250 k ( 128) = ( 0.4500000 -0.1500000 -0.2500000), wk = 0.0000000 k ( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 130) = ( -0.3000000 0.1000000 0.5000000), wk = 0.0000000 k ( 131) = ( -0.1250000 -0.1250000 0.3750000), wk = 0.0156250 k ( 132) = ( -0.4250000 -0.0250000 0.8750000), wk = 0.0000000 k ( 133) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0156250 k ( 134) = ( -0.0500000 0.3500000 -0.2500000), wk = 0.0000000 k ( 135) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 136) = ( -0.5500000 0.3500000 0.7500000), wk = 0.0000000 k ( 137) = ( 0.1250000 0.6250000 -0.8750000), wk = 0.0156250 k ( 138) = ( -0.1750000 0.7250000 -0.3750000), wk = 0.0000000 k ( 139) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0156250 k ( 140) = ( -0.3000000 0.6000000 0.0000000), wk = 0.0000000 k ( 141) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 142) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0000000 k ( 143) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0156250 k ( 144) = ( -0.1750000 0.2250000 0.6250000), wk = 0.0000000 k ( 145) = ( 0.5000000 0.5000000 -1.0000000), wk = 0.0156250 k ( 146) = ( 0.2000000 0.6000000 -0.5000000), wk = 0.0000000 k ( 147) = ( 0.3750000 0.3750000 -0.6250000), wk = 0.0156250 k ( 148) = ( 0.0750000 0.4750000 -0.1250000), wk = 0.0000000 k ( 149) = ( 0.8750000 -0.6250000 -0.6250000), wk = 0.0156250 k ( 150) = ( 0.5750000 -0.5250000 -0.1250000), wk = 0.0000000 k ( 151) = ( 0.7500000 -0.7500000 -0.2500000), wk = 0.0156250 k ( 152) = ( 0.4500000 -0.6500000 0.2500000), wk = 0.0000000 k ( 153) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 154) = ( -0.5500000 -0.1500000 0.2500000), wk = 0.0000000 k ( 155) = ( 0.1250000 0.1250000 -0.3750000), wk = 0.0156250 k ( 156) = ( -0.1750000 0.2250000 0.1250000), wk = 0.0000000 k ( 157) = ( -0.3750000 0.1250000 0.1250000), wk = 0.0156250 k ( 158) = ( -0.6750000 0.2250000 0.6250000), wk = 0.0000000 k ( 159) = ( 0.1250000 -0.3750000 0.1250000), wk = 0.0156250 k ( 160) = ( -0.1750000 -0.2750000 0.6250000), wk = 0.0000000 k ( 161) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0156250 k ( 162) = ( -0.4250000 0.4750000 0.3750000), wk = 0.0000000 k ( 163) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0156250 k ( 164) = ( 0.0750000 -0.0250000 0.3750000), wk = 0.0000000 k ( 165) = ( 0.7500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 166) = ( 0.4500000 -0.1500000 0.2500000), wk = 0.0000000 k ( 167) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250 k ( 168) = ( -0.5500000 0.8500000 0.2500000), wk = 0.0000000 k ( 169) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 170) = ( -0.5500000 0.3500000 0.2500000), wk = 0.0000000 k ( 171) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 172) = ( -0.5500000 -0.1500000 0.7500000), wk = 0.0000000 k ( 173) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 174) = ( -0.0500000 -0.1500000 0.2500000), wk = 0.0000000 k ( 175) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 176) = ( -0.0500000 0.3500000 0.2500000), wk = 0.0000000 k ( 177) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 178) = ( -0.0500000 -0.1500000 0.7500000), wk = 0.0000000 k ( 179) = ( -0.6250000 -0.1250000 0.8750000), wk = 0.0156250 k ( 180) = ( -0.9250000 -0.0250000 1.3750000), wk = 0.0000000 k ( 181) = ( 0.8750000 -0.6250000 -0.1250000), wk = 0.0156250 k ( 182) = ( 0.5750000 -0.5250000 0.3750000), wk = 0.0000000 k ( 183) = ( -0.1250000 0.8750000 -0.6250000), wk = 0.0156250 k ( 184) = ( -0.4250000 0.9750000 -0.1250000), wk = 0.0000000 k ( 185) = ( 0.6250000 -0.8750000 0.1250000), wk = 0.0156250 k ( 186) = ( 0.3250000 -0.7750000 0.6250000), wk = 0.0000000 k ( 187) = ( -0.8750000 0.1250000 0.6250000), wk = 0.0156250 k ( 188) = ( -1.1750000 0.2250000 1.1250000), wk = 0.0000000 k ( 189) = ( -0.1250000 -0.6250000 0.8750000), wk = 0.0156250 k ( 190) = ( -0.4250000 -0.5250000 1.3750000), wk = 0.0000000 k ( 191) = ( 0.6250000 0.1250000 -0.8750000), wk = 0.0156250 k ( 192) = ( 0.3250000 0.2250000 -0.3750000), wk = 0.0000000 k ( 193) = ( -0.8750000 0.6250000 0.1250000), wk = 0.0156250 k ( 194) = ( -1.1750000 0.7250000 0.6250000), wk = 0.0000000 k ( 195) = ( 0.1250000 -0.8750000 0.6250000), wk = 0.0156250 k ( 196) = ( -0.1750000 -0.7750000 1.1250000), wk = 0.0000000 k ( 197) = ( -0.6250000 0.8750000 -0.1250000), wk = 0.0156250 k ( 198) = ( -0.9250000 0.9750000 0.3750000), wk = 0.0000000 k ( 199) = ( 0.8750000 -0.1250000 -0.6250000), wk = 0.0156250 k ( 200) = ( 0.5750000 -0.0250000 -0.1250000), wk = 0.0000000 k ( 201) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 202) = ( -0.8000000 0.1000000 1.0000000), wk = 0.0000000 k ( 203) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k ( 204) = ( 0.2000000 -0.4000000 0.5000000), wk = 0.0000000 k ( 205) = ( 0.0000000 -0.5000000 0.5000000), wk = 0.0156250 k ( 206) = ( -0.3000000 -0.4000000 1.0000000), wk = 0.0000000 k ( 207) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 208) = ( 0.2000000 0.1000000 0.0000000), wk = 0.0000000 k ( 209) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 210) = ( -0.8000000 0.6000000 0.5000000), wk = 0.0000000 k ( 211) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k ( 212) = ( 0.2000000 -0.4000000 1.0000000), wk = 0.0000000 k ( 213) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.0156250 k ( 214) = ( 0.2000000 0.6000000 0.0000000), wk = 0.0000000 k ( 215) = ( -0.1250000 -0.1250000 -0.1250000), wk = 0.0156250 k ( 216) = ( -0.4250000 -0.0250000 0.3750000), wk = 0.0000000 k ( 217) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250 k ( 218) = ( -0.8000000 -0.4000000 1.5000000), wk = 0.0000000 k ( 219) = ( 1.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 220) = ( 0.7000000 -0.4000000 0.0000000), wk = 0.0000000 k ( 221) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250 k ( 222) = ( -0.8000000 1.1000000 0.0000000), wk = 0.0000000 k ( 223) = ( 0.5000000 -1.0000000 0.5000000), wk = 0.0156250 k ( 224) = ( 0.2000000 -0.9000000 1.0000000), wk = 0.0000000 k ( 225) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250 k ( 226) = ( -1.3000000 0.6000000 1.0000000), wk = 0.0000000 k ( 227) = ( -0.3750000 -0.3750000 0.6250000), wk = 0.0156250 k ( 228) = ( -0.6750000 -0.2750000 1.1250000), wk = 0.0000000 k ( 229) = ( 0.6250000 -0.3750000 -0.3750000), wk = 0.0156250 k ( 230) = ( 0.3250000 -0.2750000 0.1250000), wk = 0.0000000 k ( 231) = ( -0.3750000 0.6250000 -0.3750000), wk = 0.0156250 k ( 232) = ( -0.6750000 0.7250000 0.1250000), wk = 0.0000000 k ( 233) = ( 0.3750000 -0.6250000 0.3750000), wk = 0.0156250 k ( 234) = ( 0.0750000 -0.5250000 0.8750000), wk = 0.0000000 k ( 235) = ( -0.6250000 0.3750000 0.3750000), wk = 0.0156250 k ( 236) = ( -0.9250000 0.4750000 0.8750000), wk = 0.0000000 k ( 237) = ( 0.6250000 -0.8750000 0.6250000), wk = 0.0156250 k ( 238) = ( 0.3250000 -0.7750000 1.1250000), wk = 0.0000000 k ( 239) = ( 0.6250000 0.6250000 -0.8750000), wk = 0.0156250 k ( 240) = ( 0.3250000 0.7250000 -0.3750000), wk = 0.0000000 k ( 241) = ( -0.8750000 0.6250000 0.6250000), wk = 0.0156250 k ( 242) = ( -1.1750000 0.7250000 1.1250000), wk = 0.0000000 k ( 243) = ( -0.6250000 -0.6250000 0.8750000), wk = 0.0156250 k ( 244) = ( -0.9250000 -0.5250000 1.3750000), wk = 0.0000000 k ( 245) = ( -0.6250000 0.8750000 -0.6250000), wk = 0.0156250 k ( 246) = ( -0.9250000 0.9750000 -0.1250000), wk = 0.0000000 k ( 247) = ( 0.7500000 -0.7500000 0.2500000), wk = 0.0156250 k ( 248) = ( 0.4500000 -0.6500000 0.7500000), wk = 0.0000000 k ( 249) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250 k ( 250) = ( -1.0500000 0.3500000 1.2500000), wk = 0.0000000 k ( 251) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250 k ( 252) = ( -1.0500000 0.8500000 0.7500000), wk = 0.0000000 k ( 253) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250 k ( 254) = ( -1.0500000 0.8500000 0.2500000), wk = 0.0000000 k ( 255) = ( 0.7500000 -0.2500000 -0.7500000), wk = 0.0156250 k ( 256) = ( 0.4500000 -0.1500000 -0.2500000), wk = 0.0000000 cryst. coord. k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 2) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0000000 k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 4) = ( 0.0000000 0.2000000 0.6500000), wk = 0.0000000 k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 6) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0000000 k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 8) = ( 0.0000000 0.4500000 0.6500000), wk = 0.0000000 k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 10) = ( 0.0000000 0.4500000 -0.1000000), wk = 0.0000000 k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 12) = ( 0.0000000 0.4500000 0.1500000), wk = 0.0000000 k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 14) = ( 0.0000000 -0.3000000 -0.1000000), wk = 0.0000000 k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 16) = ( 0.2500000 0.4500000 0.6500000), wk = 0.0000000 k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 18) = ( 0.2500000 0.4500000 -0.1000000), wk = 0.0000000 k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 20) = ( 0.2500000 0.4500000 0.1500000), wk = 0.0000000 k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 22) = ( 0.2500000 -0.3000000 -0.1000000), wk = 0.0000000 k ( 23) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 24) = ( 0.2500000 -0.3000000 0.1500000), wk = 0.0000000 k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 26) = ( -0.5000000 -0.3000000 -0.1000000), wk = 0.0000000 k ( 27) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 28) = ( 0.0000000 0.2000000 0.1500000), wk = 0.0000000 k ( 29) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 30) = ( -0.2500000 0.2000000 0.4000000), wk = 0.0000000 k ( 31) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 32) = ( 0.0000000 -0.0500000 0.4000000), wk = 0.0000000 k ( 33) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 34) = ( 0.0000000 0.4500000 0.4000000), wk = 0.0000000 k ( 35) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 36) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0000000 k ( 37) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 38) = ( 0.5000000 0.2000000 0.4000000), wk = 0.0000000 k ( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250 k ( 40) = ( 0.0000000 0.7000000 0.4000000), wk = 0.0000000 k ( 41) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 42) = ( -0.2500000 0.2000000 0.1500000), wk = 0.0000000 k ( 43) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 44) = ( -0.2500000 -0.0500000 0.4000000), wk = 0.0000000 k ( 45) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 46) = ( 0.0000000 -0.0500000 0.1500000), wk = 0.0000000 k ( 47) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 48) = ( 0.2500000 0.4500000 0.4000000), wk = 0.0000000 k ( 49) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 50) = ( 0.2500000 0.2000000 0.6500000), wk = 0.0000000 k ( 51) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0156250 k ( 52) = ( -0.2500000 0.2000000 0.9000000), wk = 0.0000000 k ( 53) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 54) = ( 0.5000000 -0.0500000 0.4000000), wk = 0.0000000 k ( 55) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0156250 k ( 56) = ( 0.0000000 0.7000000 0.1500000), wk = 0.0000000 k ( 57) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 58) = ( 0.2500000 -0.3000000 0.4000000), wk = 0.0000000 k ( 59) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 60) = ( -0.5000000 0.2000000 0.6500000), wk = 0.0000000 k ( 61) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0156250 k ( 62) = ( 0.0000000 -0.0500000 0.9000000), wk = 0.0000000 k ( 63) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 64) = ( 0.2500000 0.2000000 -0.1000000), wk = 0.0000000 k ( 65) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 66) = ( -0.5000000 0.4500000 0.4000000), wk = 0.0000000 k ( 67) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 68) = ( 0.0000000 -0.3000000 0.6500000), wk = 0.0000000 k ( 69) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k ( 70) = ( -0.2500000 0.7000000 0.4000000), wk = 0.0000000 k ( 71) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 72) = ( 0.5000000 0.2000000 0.1500000), wk = 0.0000000 k ( 73) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 74) = ( -0.2500000 0.2000000 0.6500000), wk = 0.0000000 k ( 75) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 76) = ( 0.2500000 -0.0500000 0.4000000), wk = 0.0000000 k ( 77) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 78) = ( 0.0000000 -0.0500000 0.6500000), wk = 0.0000000 k ( 79) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 80) = ( 0.2500000 0.2000000 0.1500000), wk = 0.0000000 k ( 81) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 82) = ( -0.2500000 0.4500000 0.4000000), wk = 0.0000000 k ( 83) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 84) = ( 0.5000000 0.2000000 0.9000000), wk = 0.0000000 k ( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 86) = ( 0.5000000 0.7000000 0.4000000), wk = 0.0000000 k ( 87) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 88) = ( -0.2500000 -0.0500000 0.1500000), wk = 0.0000000 k ( 89) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0156250 k ( 90) = ( -0.2500000 -0.0500000 0.9000000), wk = 0.0000000 k ( 91) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 92) = ( 0.5000000 -0.0500000 0.1500000), wk = 0.0000000 k ( 93) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0156250 k ( 94) = ( -0.2500000 0.7000000 0.1500000), wk = 0.0000000 k ( 95) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 96) = ( 0.2500000 -0.3000000 0.6500000), wk = 0.0000000 k ( 97) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 98) = ( -0.5000000 0.4500000 0.6500000), wk = 0.0000000 k ( 99) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 100) = ( -0.2500000 -0.0500000 0.6500000), wk = 0.0000000 k ( 101) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 102) = ( 0.2500000 -0.0500000 0.1500000), wk = 0.0000000 k ( 103) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 104) = ( -0.2500000 0.4500000 0.1500000), wk = 0.0000000 k ( 105) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 106) = ( 0.2500000 -0.0500000 0.6500000), wk = 0.0000000 k ( 107) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 108) = ( -0.2500000 0.4500000 0.6500000), wk = 0.0000000 k ( 109) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0156250 k ( 110) = ( 0.5000000 -0.0500000 0.9000000), wk = 0.0000000 k ( 111) = ( 0.5000000 0.5000000 -0.2500000), wk = 0.0156250 k ( 112) = ( 0.5000000 0.7000000 0.1500000), wk = 0.0000000 k ( 113) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0156250 k ( 114) = ( -0.2500000 0.7000000 0.9000000), wk = 0.0000000 k ( 115) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 116) = ( -0.5000000 -0.3000000 0.6500000), wk = 0.0000000 k ( 117) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 118) = ( -0.5000000 0.4500000 -0.1000000), wk = 0.0000000 k ( 119) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 120) = ( 0.5000000 -0.0500000 0.6500000), wk = 0.0000000 k ( 121) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0156250 k ( 122) = ( -0.2500000 0.4500000 0.9000000), wk = 0.0000000 k ( 123) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0156250 k ( 124) = ( -0.2500000 0.7000000 0.6500000), wk = 0.0000000 k ( 125) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 126) = ( -0.5000000 0.4500000 0.1500000), wk = 0.0000000 k ( 127) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 128) = ( 0.2500000 -0.0500000 -0.1000000), wk = 0.0000000 k ( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k ( 130) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0000000 k ( 131) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0156250 k ( 132) = ( 0.0000000 0.2000000 0.6500000), wk = 0.0000000 k ( 133) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k ( 134) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0000000 k ( 135) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0156250 k ( 136) = ( 0.0000000 0.4500000 0.6500000), wk = 0.0000000 k ( 137) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 138) = ( 0.0000000 0.4500000 -0.1000000), wk = 0.0000000 k ( 139) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 140) = ( 0.0000000 0.4500000 0.1500000), wk = 0.0000000 k ( 141) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 142) = ( 0.0000000 -0.3000000 -0.1000000), wk = 0.0000000 k ( 143) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 144) = ( 0.2500000 0.4500000 0.6500000), wk = 0.0000000 k ( 145) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k ( 146) = ( 0.2500000 0.4500000 -0.1000000), wk = 0.0000000 k ( 147) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 148) = ( 0.2500000 0.4500000 0.1500000), wk = 0.0000000 k ( 149) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 150) = ( 0.2500000 -0.3000000 -0.1000000), wk = 0.0000000 k ( 151) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0156250 k ( 152) = ( 0.2500000 -0.3000000 0.1500000), wk = 0.0000000 k ( 153) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k ( 154) = ( -0.5000000 -0.3000000 -0.1000000), wk = 0.0000000 k ( 155) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 156) = ( 0.0000000 0.2000000 0.1500000), wk = 0.0000000 k ( 157) = ( -0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 158) = ( -0.2500000 0.2000000 0.4000000), wk = 0.0000000 k ( 159) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 160) = ( 0.0000000 -0.0500000 0.4000000), wk = 0.0000000 k ( 161) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k ( 162) = ( 0.0000000 0.4500000 0.4000000), wk = 0.0000000 k ( 163) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0156250 k ( 164) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0000000 k ( 165) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0156250 k ( 166) = ( 0.5000000 0.2000000 0.4000000), wk = 0.0000000 k ( 167) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250 k ( 168) = ( 0.0000000 0.7000000 0.4000000), wk = 0.0000000 k ( 169) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 170) = ( -0.2500000 0.2000000 0.1500000), wk = 0.0000000 k ( 171) = ( -0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 172) = ( -0.2500000 -0.0500000 0.4000000), wk = 0.0000000 k ( 173) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 174) = ( 0.0000000 -0.0500000 0.1500000), wk = 0.0000000 k ( 175) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 176) = ( 0.2500000 0.4500000 0.4000000), wk = 0.0000000 k ( 177) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 178) = ( 0.2500000 0.2000000 0.6500000), wk = 0.0000000 k ( 179) = ( -0.2500000 0.0000000 0.5000000), wk = 0.0156250 k ( 180) = ( -0.2500000 0.2000000 0.9000000), wk = 0.0000000 k ( 181) = ( 0.5000000 -0.2500000 0.0000000), wk = 0.0156250 k ( 182) = ( 0.5000000 -0.0500000 0.4000000), wk = 0.0000000 k ( 183) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0156250 k ( 184) = ( 0.0000000 0.7000000 0.1500000), wk = 0.0000000 k ( 185) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k ( 186) = ( 0.2500000 -0.3000000 0.4000000), wk = 0.0000000 k ( 187) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0156250 k ( 188) = ( -0.5000000 0.2000000 0.6500000), wk = 0.0000000 k ( 189) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0156250 k ( 190) = ( 0.0000000 -0.0500000 0.9000000), wk = 0.0000000 k ( 191) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0156250 k ( 192) = ( 0.2500000 0.2000000 -0.1000000), wk = 0.0000000 k ( 193) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0156250 k ( 194) = ( -0.5000000 0.4500000 0.4000000), wk = 0.0000000 k ( 195) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 196) = ( 0.0000000 -0.3000000 0.6500000), wk = 0.0000000 k ( 197) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0156250 k ( 198) = ( -0.2500000 0.7000000 0.4000000), wk = 0.0000000 k ( 199) = ( 0.5000000 0.0000000 -0.2500000), wk = 0.0156250 k ( 200) = ( 0.5000000 0.2000000 0.1500000), wk = 0.0000000 k ( 201) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0156250 k ( 202) = ( -0.2500000 0.2000000 0.6500000), wk = 0.0000000 k ( 203) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0156250 k ( 204) = ( 0.2500000 -0.0500000 0.4000000), wk = 0.0000000 k ( 205) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 206) = ( 0.0000000 -0.0500000 0.6500000), wk = 0.0000000 k ( 207) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0156250 k ( 208) = ( 0.2500000 0.2000000 0.1500000), wk = 0.0000000 k ( 209) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0156250 k ( 210) = ( -0.2500000 0.4500000 0.4000000), wk = 0.0000000 k ( 211) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0156250 k ( 212) = ( 0.5000000 0.2000000 0.9000000), wk = 0.0000000 k ( 213) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0156250 k ( 214) = ( 0.5000000 0.7000000 0.4000000), wk = 0.0000000 k ( 215) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 216) = ( -0.2500000 -0.0500000 0.1500000), wk = 0.0000000 k ( 217) = ( -0.2500000 -0.2500000 0.5000000), wk = 0.0156250 k ( 218) = ( -0.2500000 -0.0500000 0.9000000), wk = 0.0000000 k ( 219) = ( 0.5000000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 220) = ( 0.5000000 -0.0500000 0.1500000), wk = 0.0000000 k ( 221) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0156250 k ( 222) = ( -0.2500000 0.7000000 0.1500000), wk = 0.0000000 k ( 223) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0156250 k ( 224) = ( 0.2500000 -0.3000000 0.6500000), wk = 0.0000000 k ( 225) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0156250 k ( 226) = ( -0.5000000 0.4500000 0.6500000), wk = 0.0000000 k ( 227) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 228) = ( -0.2500000 -0.0500000 0.6500000), wk = 0.0000000 k ( 229) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0156250 k ( 230) = ( 0.2500000 -0.0500000 0.1500000), wk = 0.0000000 k ( 231) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k ( 232) = ( -0.2500000 0.4500000 0.1500000), wk = 0.0000000 k ( 233) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k ( 234) = ( 0.2500000 -0.0500000 0.6500000), wk = 0.0000000 k ( 235) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k ( 236) = ( -0.2500000 0.4500000 0.6500000), wk = 0.0000000 k ( 237) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0156250 k ( 238) = ( 0.5000000 -0.0500000 0.9000000), wk = 0.0000000 k ( 239) = ( 0.5000000 0.5000000 -0.2500000), wk = 0.0156250 k ( 240) = ( 0.5000000 0.7000000 0.1500000), wk = 0.0000000 k ( 241) = ( -0.2500000 0.5000000 0.5000000), wk = 0.0156250 k ( 242) = ( -0.2500000 0.7000000 0.9000000), wk = 0.0000000 k ( 243) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0156250 k ( 244) = ( -0.5000000 -0.3000000 0.6500000), wk = 0.0000000 k ( 245) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0156250 k ( 246) = ( -0.5000000 0.4500000 -0.1000000), wk = 0.0000000 k ( 247) = ( 0.5000000 -0.2500000 0.2500000), wk = 0.0156250 k ( 248) = ( 0.5000000 -0.0500000 0.6500000), wk = 0.0000000 k ( 249) = ( -0.2500000 0.2500000 0.5000000), wk = 0.0156250 k ( 250) = ( -0.2500000 0.4500000 0.9000000), wk = 0.0000000 k ( 251) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0156250 k ( 252) = ( -0.2500000 0.7000000 0.6500000), wk = 0.0000000 k ( 253) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0156250 k ( 254) = ( -0.5000000 0.4500000 0.1500000), wk = 0.0000000 k ( 255) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0156250 k ( 256) = ( 0.2500000 -0.0500000 -0.1000000), wk = 0.0000000 Atomic wfc used for the DFT+U projector are orthogonalized Total time spent up to now is: HP : 56.08s CPU 1m14.03s WALL =--------------------------------------------= START SOLVING THE LINEAR SYSTEM =--------------------------------------------= atom # 1 q point # 5 iter # 1 chi: 1 -1.9525956054 chi: 2 -0.0037839506 Average number of iter. to solve lin. system: 76.0 Total CPU time : 119.8 s atom # 1 q point # 5 iter # 2 chi: 1 16.3859466755 residue: 18.3385422808 chi: 2 2.2524565778 residue: 2.2562405284 Average number of iter. to solve lin. system: 32.7 Total CPU time : 140.4 s atom # 1 q point # 5 iter # 3 chi: 1 1.0301926296 residue: 15.3557540459 chi: 2 -1.5630854212 residue: 3.8155419990 Average number of iter. to solve lin. system: 25.0 Total CPU time : 156.9 s atom # 1 q point # 5 iter # 4 chi: 1 -0.2866286393 residue: 1.3168212689 chi: 2 0.3596255653 residue: 1.9227109864 Average number of iter. to solve lin. system: 26.9 Total CPU time : 174.4 s atom # 1 q point # 5 iter # 5 chi: 1 -0.2710568351 residue: 0.0155718042 chi: 2 -0.0107222096 residue: 0.3703477749 Average number of iter. to solve lin. system: 26.2 Total CPU time : 191.3 s atom # 1 q point # 5 iter # 6 chi: 1 -0.2395923936 residue: 0.0314644415 chi: 2 0.0002995209 residue: 0.0110217306 Average number of iter. to solve lin. system: 24.2 Total CPU time : 207.1 s atom # 1 q point # 5 iter # 7 chi: 1 -0.2173554085 residue: 0.0222369851 chi: 2 0.0161703349 residue: 0.0158708140 Average number of iter. to solve lin. system: 28.4 Total CPU time : 225.8 s atom # 1 q point # 5 iter # 8 chi: 1 -0.2119757107 residue: 0.0053796978 chi: 2 0.0187504168 residue: 0.0025800819 Average number of iter. to solve lin. system: 26.3 Total CPU time : 243.4 s atom # 1 q point # 5 iter # 9 chi: 1 -0.1970835299 residue: 0.0148921808 chi: 2 0.0057582621 residue: 0.0129921546 Average number of iter. to solve lin. system: 25.9 Total CPU time : 260.5 s atom # 1 q point # 5 iter # 10 chi: 1 -0.0762583217 residue: 0.1208252081 chi: 2 -0.0736440957 residue: 0.0794023579 Average number of iter. to solve lin. system: 30.7 Total CPU time : 280.8 s atom # 1 q point # 5 iter # 11 chi: 1 -0.1169654574 residue: 0.0407071356 chi: 2 0.0609574665 residue: 0.1346015622 Average number of iter. to solve lin. system: 29.6 Total CPU time : 299.9 s atom # 1 q point # 5 iter # 12 chi: 1 -0.1625187257 residue: 0.0455532683 chi: 2 0.0243641290 residue: 0.0365933375 Average number of iter. to solve lin. system: 28.4 Total CPU time : 318.3 s atom # 1 q point # 5 iter # 13 chi: 1 -0.1622355192 residue: 0.0002832065 chi: 2 0.0238514640 residue: 0.0005126650 Average number of iter. to solve lin. system: 18.5 Total CPU time : 331.2 s atom # 1 q point # 5 iter # 14 chi: 1 -0.1667215993 residue: 0.0044860801 chi: 2 0.0176348019 residue: 0.0062166621 Average number of iter. to solve lin. system: 28.4 Total CPU time : 349.7 s atom # 1 q point # 5 iter # 15 chi: 1 -0.1627866118 residue: 0.0039349875 chi: 2 0.0124137136 residue: 0.0052210883 Average number of iter. to solve lin. system: 26.6 Total CPU time : 366.9 s atom # 1 q point # 5 iter # 16 chi: 1 -0.1751817825 residue: 0.0123951707 chi: 2 0.0048817397 residue: 0.0075319739 Average number of iter. to solve lin. system: 30.7 Total CPU time : 387.0 s atom # 1 q point # 5 iter # 17 chi: 1 -0.1699573842 residue: 0.0052243982 chi: 2 0.0100292960 residue: 0.0051475562 Average number of iter. to solve lin. system: 27.7 Total CPU time : 405.2 s atom # 1 q point # 5 iter # 18 chi: 1 -0.1177932657 residue: 0.0521641186 chi: 2 -0.0195637106 residue: 0.0295930065 Average number of iter. to solve lin. system: 32.4 Total CPU time : 425.7 s atom # 1 q point # 5 iter # 19 chi: 1 -0.1611631484 residue: 0.0433698828 chi: 2 0.0019554340 residue: 0.0215191446 Average number of iter. to solve lin. system: 27.6 Total CPU time : 443.6 s atom # 1 q point # 5 iter # 20 chi: 1 -0.1598395598 residue: 0.0013235886 chi: 2 -0.0001019455 residue: 0.0020573794 Average number of iter. to solve lin. system: 30.4 Total CPU time : 462.9 s atom # 1 q point # 5 iter # 21 chi: 1 -0.1623539532 residue: 0.0025143934 chi: 2 0.0079702727 residue: 0.0080722182 Average number of iter. to solve lin. system: 26.7 Total CPU time : 480.1 s atom # 1 q point # 5 iter # 22 chi: 1 -0.1357260755 residue: 0.0266278778 chi: 2 0.0272430389 residue: 0.0192727662 Average number of iter. to solve lin. system: 33.4 Total CPU time : 501.6 s atom # 1 q point # 5 iter # 23 chi: 1 -0.1586940182 residue: 0.0229679427 chi: 2 0.0140352987 residue: 0.0132077402 Average number of iter. to solve lin. system: 27.7 Total CPU time : 519.6 s atom # 1 q point # 5 iter # 24 chi: 1 -0.1609387060 residue: 0.0022446878 chi: 2 0.0127834306 residue: 0.0012518682 Average number of iter. to solve lin. system: 29.3 Total CPU time : 538.4 s atom # 1 q point # 5 iter # 25 chi: 1 -0.1360794924 residue: 0.0248592136 chi: 2 -0.0107416860 residue: 0.0235251166 Average number of iter. to solve lin. system: 33.3 Total CPU time : 559.3 s atom # 1 q point # 5 iter # 26 chi: 1 -0.1525973981 residue: 0.0165179057 chi: 2 0.0072751639 residue: 0.0180168499 Average number of iter. to solve lin. system: 27.4 Total CPU time : 578.4 s atom # 1 q point # 5 iter # 27 chi: 1 -0.1528704204 residue: 0.0002730223 chi: 2 0.0058768691 residue: 0.0013982947 Average number of iter. to solve lin. system: 25.9 Total CPU time : 597.2 s atom # 1 q point # 5 iter # 28 chi: 1 -0.1517899262 residue: 0.0010804942 chi: 2 0.0150166544 residue: 0.0091397853 Average number of iter. to solve lin. system: 33.4 Total CPU time : 618.2 s atom # 1 q point # 5 iter # 29 chi: 1 -0.1631031739 residue: 0.0113132477 chi: 2 -0.0038948983 residue: 0.0189115528 Average number of iter. to solve lin. system: 32.2 Total CPU time : 638.5 s atom # 1 q point # 5 iter # 30 chi: 1 -0.1679560812 residue: 0.0048529073 chi: 2 0.0047819231 residue: 0.0086768215 Average number of iter. to solve lin. system: 29.6 Total CPU time : 657.9 s atom # 1 q point # 5 iter # 31 chi: 1 -0.1586340120 residue: 0.0093220692 chi: 2 0.0062772083 residue: 0.0014952851 Average number of iter. to solve lin. system: 27.2 Total CPU time : 676.0 s atom # 1 q point # 5 iter # 32 chi: 1 -0.1615756361 residue: 0.0029416241 chi: 2 0.0104581416 residue: 0.0041809333 Average number of iter. to solve lin. system: 27.6 Total CPU time : 694.1 s atom # 1 q point # 5 iter # 33 chi: 1 -0.1581222120 residue: 0.0034534241 chi: 2 0.0039301738 residue: 0.0065279678 Average number of iter. to solve lin. system: 28.6 Total CPU time : 712.3 s atom # 1 q point # 5 iter # 34 chi: 1 -0.1786995866 residue: 0.0205773746 chi: 2 0.0200808207 residue: 0.0161506469 Average number of iter. to solve lin. system: 31.6 Total CPU time : 732.4 s atom # 1 q point # 5 iter # 35 chi: 1 -0.1488664642 residue: 0.0298331224 chi: 2 0.0177775705 residue: 0.0023032502 Average number of iter. to solve lin. system: 28.2 Total CPU time : 750.5 s atom # 1 q point # 5 iter # 36 chi: 1 -0.1508256111 residue: 0.0019591468 chi: 2 0.0082688157 residue: 0.0095087547 Average number of iter. to solve lin. system: 28.2 Total CPU time : 768.8 s atom # 1 q point # 5 iter # 37 chi: 1 -0.1537458241 residue: 0.0029202130 chi: 2 0.0076543073 residue: 0.0006145084 Average number of iter. to solve lin. system: 27.3 Total CPU time : 786.7 s atom # 1 q point # 5 iter # 38 chi: 1 -0.1512996488 residue: 0.0024461752 chi: 2 -0.0022649831 residue: 0.0099192904 Average number of iter. to solve lin. system: 32.4 Total CPU time : 808.4 s atom # 1 q point # 5 iter # 39 chi: 1 -0.1591007503 residue: 0.0078011014 chi: 2 0.0075992307 residue: 0.0098642138 Average number of iter. to solve lin. system: 32.4 Total CPU time : 828.8 s atom # 1 q point # 5 iter # 40 chi: 1 -0.1949473379 residue: 0.0358465876 chi: 2 0.0316436062 residue: 0.0240443755 Average number of iter. to solve lin. system: 28.2 Total CPU time : 847.1 s atom # 1 q point # 5 iter # 41 chi: 1 -0.1516175888 residue: 0.0433297492 chi: 2 0.0151037458 residue: 0.0165398604 Average number of iter. to solve lin. system: 27.1 Total CPU time : 864.6 s atom # 1 q point # 5 iter # 42 chi: 1 -0.1528760944 residue: 0.0012585056 chi: 2 0.0088035637 residue: 0.0063001821 Average number of iter. to solve lin. system: 25.7 Total CPU time : 881.2 s atom # 1 q point # 5 iter # 43 chi: 1 -0.1550636091 residue: 0.0021875147 chi: 2 0.0088877774 residue: 0.0000842136 Average number of iter. to solve lin. system: 25.6 Total CPU time : 898.0 s atom # 1 q point # 5 iter # 44 chi: 1 -0.1563119636 residue: 0.0012483545 chi: 2 0.0050641660 residue: 0.0038236114 Average number of iter. to solve lin. system: 29.5 Total CPU time : 916.7 s atom # 1 q point # 5 iter # 45 chi: 1 -0.1472774176 residue: 0.0090345460 chi: 2 -0.0097828488 residue: 0.0148470148 Average number of iter. to solve lin. system: 32.2 Total CPU time : 936.9 s atom # 1 q point # 5 iter # 46 chi: 1 -0.1993333951 residue: 0.0520559775 chi: 2 0.0395901201 residue: 0.0493729689 Average number of iter. to solve lin. system: 28.8 Total CPU time : 955.5 s atom # 1 q point # 5 iter # 47 chi: 1 -0.1673546999 residue: 0.0319786952 chi: 2 -0.0288422016 residue: 0.0684323217 Average number of iter. to solve lin. system: 27.8 Total CPU time : 973.5 s atom # 1 q point # 5 iter # 48 chi: 1 -0.1540088842 residue: 0.0133458157 chi: 2 -0.0077552984 residue: 0.0210869031 Average number of iter. to solve lin. system: 26.3 Total CPU time : 990.5 s atom # 1 q point # 5 iter # 49 chi: 1 -0.1491705554 residue: 0.0048383288 chi: 2 -0.0055387890 residue: 0.0022165094 Average number of iter. to solve lin. system: 30.3 Total CPU time : 1009.7 s atom # 1 q point # 5 iter # 50 chi: 1 -0.1339149946 residue: 0.0152555608 chi: 2 -0.0080749380 residue: 0.0025361490 Average number of iter. to solve lin. system: 31.5 Total CPU time : 1030.0 s atom # 1 q point # 5 iter # 51 chi: 1 -0.1469882965 residue: 0.0130733019 chi: 2 0.0082075534 residue: 0.0162824914 Average number of iter. to solve lin. system: 29.5 Total CPU time : 1048.9 s atom # 1 q point # 5 iter # 52 chi: 1 -0.1973442832 residue: 0.0503559867 chi: 2 0.0564070617 residue: 0.0481995084 Average number of iter. to solve lin. system: 29.0 Total CPU time : 1067.8 s atom # 1 q point # 5 iter # 53 chi: 1 -0.1185581251 residue: 0.0787861582 chi: 2 0.0198436598 residue: 0.0365634019 Average number of iter. to solve lin. system: 26.9 Total CPU time : 1085.0 s atom # 1 q point # 5 iter # 54 chi: 1 -0.1443369549 residue: 0.0257788298 chi: 2 0.0026139529 residue: 0.0172297069 Average number of iter. to solve lin. system: 27.7 Total CPU time : 1103.0 s atom # 1 q point # 5 iter # 55 chi: 1 -0.2425377377 residue: 0.0982007828 chi: 2 0.0392373491 residue: 0.0366233962 Average number of iter. to solve lin. system: 32.4 Total CPU time : 1123.5 s atom # 1 q point # 5 iter # 56 chi: 1 -0.1666474867 residue: 0.0758902510 chi: 2 -0.0293586628 residue: 0.0685960119 Average number of iter. to solve lin. system: 26.9 Total CPU time : 1140.9 s atom # 1 q point # 5 iter # 57 chi: 1 -0.1776249172 residue: 0.0109774305 chi: 2 -0.0318515890 residue: 0.0024929262 Average number of iter. to solve lin. system: 30.2 Total CPU time : 1159.9 s atom # 1 q point # 5 iter # 58 chi: 1 -0.1593660848 residue: 0.0182588324 chi: 2 -0.0776304326 residue: 0.0457788436 Average number of iter. to solve lin. system: 28.0 Total CPU time : 1177.8 s atom # 1 q point # 5 iter # 59 chi: 1 -0.2076494411 residue: 0.0482833564 chi: 2 -0.0105843905 residue: 0.0670460421 Average number of iter. to solve lin. system: 29.4 Total CPU time : 1196.8 s atom # 1 q point # 5 iter # 60 chi: 1 -0.0374792263 residue: 0.1701702149 chi: 2 0.0259555419 residue: 0.0365399324 Average number of iter. to solve lin. system: 34.1 Total CPU time : 1218.3 s atom # 1 q point # 5 iter # 61 chi: 1 -0.1230576307 residue: 0.0855784044 chi: 2 -0.0278498573 residue: 0.0538053992 Average number of iter. to solve lin. system: 29.1 Total CPU time : 1237.4 s atom # 1 q point # 5 iter # 62 chi: 1 -0.1080986574 residue: 0.0149589732 chi: 2 -0.0469391018 residue: 0.0190892445 Average number of iter. to solve lin. system: 28.5 Total CPU time : 1255.8 s atom # 1 q point # 5 iter # 63 chi: 1 -0.1221712963 residue: 0.0140726389 chi: 2 -0.0513661383 residue: 0.0044270365 Average number of iter. to solve lin. system: 28.7 Total CPU time : 1274.3 s atom # 1 q point # 5 iter # 64 chi: 1 -0.1276244741 residue: 0.0054531778 chi: 2 -0.1169989039 residue: 0.0656327656 Average number of iter. to solve lin. system: 28.9 Total CPU time : 1292.6 s atom # 1 q point # 5 iter # 65 chi: 1 -0.3475802262 residue: 0.2199557521 chi: 2 0.2468479242 residue: 0.3638468282 Average number of iter. to solve lin. system: 31.6 Total CPU time : 1312.7 s atom # 1 q point # 5 iter # 66 chi: 1 -0.0955105471 residue: 0.2520696791 chi: 2 0.0926664158 residue: 0.1541815085 Average number of iter. to solve lin. system: 27.8 Total CPU time : 1330.6 s atom # 1 q point # 5 iter # 67 chi: 1 -0.1848400893 residue: 0.0893295422 chi: 2 0.0482303481 residue: 0.0444360676 Average number of iter. to solve lin. system: 26.5 Total CPU time : 1347.9 s atom # 1 q point # 5 iter # 68 chi: 1 -0.1879627367 residue: 0.0031226474 chi: 2 0.0531194907 residue: 0.0048891425 Average number of iter. to solve lin. system: 20.2 Total CPU time : 1361.4 s atom # 1 q point # 5 iter # 69 chi: 1 -0.2083924340 residue: 0.0204296973 chi: 2 0.0651334560 residue: 0.0120139653 Average number of iter. to solve lin. system: 27.3 Total CPU time : 1379.1 s atom # 1 q point # 5 iter # 70 chi: 1 -0.2031901955 residue: 0.0052022385 chi: 2 0.0645528112 residue: 0.0005806448 Average number of iter. to solve lin. system: 23.7 Total CPU time : 1394.6 s atom # 1 q point # 5 iter # 71 chi: 1 -0.0009665528 residue: 0.2022236427 chi: 2 -0.2405108470 residue: 0.3050636582 Average number of iter. to solve lin. system: 33.3 Total CPU time : 1415.6 s atom # 1 q point # 5 iter # 72 chi: 1 -0.3670171943 residue: 0.3660506416 chi: 2 -0.0214008579 residue: 0.2191099890 Average number of iter. to solve lin. system: 30.0 Total CPU time : 1434.8 s atom # 1 q point # 5 iter # 73 chi: 1 -0.2581445896 residue: 0.1088726047 chi: 2 0.1156885251 residue: 0.1370893831 Average number of iter. to solve lin. system: 27.8 Total CPU time : 1453.1 s atom # 1 q point # 5 iter # 74 chi: 1 -0.2440661199 residue: 0.0140784698 chi: 2 0.0830783402 residue: 0.0326101849 Average number of iter. to solve lin. system: 28.2 Total CPU time : 1472.3 s atom # 1 q point # 5 iter # 75 chi: 1 -0.2204224826 residue: 0.0236436373 chi: 2 0.0444331980 residue: 0.0386451422 Average number of iter. to solve lin. system: 28.1 Total CPU time : 1490.4 s atom # 1 q point # 5 iter # 76 chi: 1 -0.0545742577 residue: 0.1658482249 chi: 2 0.2444825793 residue: 0.2000493812 Average number of iter. to solve lin. system: 30.1 Total CPU time : 1509.6 s atom # 1 q point # 5 iter # 77 chi: 1 0.0255263957 residue: 0.0801006534 chi: 2 -0.1539870887 residue: 0.3984696680 Average number of iter. to solve lin. system: 27.3 Total CPU time : 1527.1 s atom # 1 q point # 5 iter # 78 chi: 1 0.0180391698 residue: 0.0074872259 chi: 2 -0.1966273130 residue: 0.0426402243 Average number of iter. to solve lin. system: 26.5 Total CPU time : 1544.0 s atom # 1 q point # 5 iter # 79 chi: 1 0.0310967686 residue: 0.0130575988 chi: 2 -0.1474169048 residue: 0.0492104081 Average number of iter. to solve lin. system: 25.2 Total CPU time : 1560.4 s atom # 1 q point # 5 iter # 80 chi: 1 0.0296545064 residue: 0.0014422621 chi: 2 -0.1674998832 residue: 0.0200829783 Average number of iter. to solve lin. system: 24.3 Total CPU time : 1576.0 s atom # 1 q point # 5 iter # 81 chi: 1 -2.0481819166 residue: 2.0778364230 chi: 2 0.6144989977 residue: 0.7819988809 Average number of iter. to solve lin. system: 33.7 Total CPU time : 1597.2 s atom # 1 q point # 5 iter # 82 chi: 1 -0.3298177625 residue: 1.7183641541 chi: 2 0.3538190545 residue: 0.2606799433 Average number of iter. to solve lin. system: 26.1 Total CPU time : 1614.1 s atom # 1 q point # 5 iter # 83 chi: 1 -0.1839772210 residue: 0.1458405415 chi: 2 -0.0786220956 residue: 0.4324411500 Average number of iter. to solve lin. system: 25.8 Total CPU time : 1630.6 s atom # 1 q point # 5 iter # 84 chi: 1 -0.2210799049 residue: 0.0371026839 chi: 2 -0.3178878078 residue: 0.2392657122 Average number of iter. to solve lin. system: 28.3 Total CPU time : 1648.7 s atom # 1 q point # 5 iter # 85 chi: 1 -0.0569662678 residue: 0.1641136372 chi: 2 0.2841856948 residue: 0.6020735026 Average number of iter. to solve lin. system: 27.7 Total CPU time : 1666.9 s atom # 1 q point # 5 iter # 86 chi: 1 -0.0366891819 residue: 0.0202770859 chi: 2 -0.1853902544 residue: 0.4695759493 Average number of iter. to solve lin. system: 31.2 Total CPU time : 1686.6 s atom # 1 q point # 5 iter # 87 chi: 1 -0.0529305593 residue: 0.0162413774 chi: 2 -0.1826576258 residue: 0.0027326286 Average number of iter. to solve lin. system: 23.1 Total CPU time : 1701.6 s atom # 1 q point # 5 iter # 88 chi: 1 -0.1616097046 residue: 0.1086791452 chi: 2 -0.1875295653 residue: 0.0048719394 Average number of iter. to solve lin. system: 27.8 Total CPU time : 1719.6 s atom # 1 q point # 5 iter # 89 chi: 1 -0.6830798629 residue: 0.5214701583 chi: 2 0.3354657772 residue: 0.5229953425 Average number of iter. to solve lin. system: 26.8 Total CPU time : 1737.2 s atom # 1 q point # 5 iter # 90 chi: 1 -0.6575239717 residue: 0.0255558912 chi: 2 -1.8997449237 residue: 2.2352107009 Average number of iter. to solve lin. system: 29.7 Total CPU time : 1756.4 s atom # 1 q point # 5 iter # 91 chi: 1 -0.1663299130 residue: 0.4911940587 chi: 2 0.9795105269 residue: 2.8792554505 Average number of iter. to solve lin. system: 28.6 Total CPU time : 1774.9 s atom # 1 q point # 5 iter # 92 chi: 1 -0.0012004665 residue: 0.1651294465 chi: 2 -0.2457817568 residue: 1.2252922836 Average number of iter. to solve lin. system: 27.5 Total CPU time : 1792.5 s atom # 1 q point # 5 iter # 93 chi: 1 1.3193444871 residue: 1.3205449536 chi: 2 -0.2425860184 residue: 0.0031957384 Average number of iter. to solve lin. system: 29.8 Total CPU time : 1811.6 s atom # 1 q point # 5 iter # 94 chi: 1 0.8102479321 residue: 0.5090965549 chi: 2 -0.9892892524 residue: 0.7467032340 Average number of iter. to solve lin. system: 27.9 Total CPU time : 1829.5 s atom # 1 q point # 5 iter # 95 chi: 1 0.0118402850 residue: 0.7984076471 chi: 2 -0.1944932116 residue: 0.7947960408 Average number of iter. to solve lin. system: 27.5 Total CPU time : 1847.6 s atom # 1 q point # 5 iter # 96 chi: 1 0.0338366618 residue: 0.0219963768 chi: 2 1.4193543105 residue: 1.6138475221 Average number of iter. to solve lin. system: 28.1 Total CPU time : 1865.8 s atom # 1 q point # 5 iter # 97 chi: 1 -0.4192395865 residue: 0.4530762483 chi: 2 -1.3806515735 residue: 2.8000058840 Average number of iter. to solve lin. system: 29.1 Total CPU time : 1884.4 s atom # 1 q point # 5 iter # 98 chi: 1 -3.0858019300 residue: 2.6665623435 chi: 2 0.5831288896 residue: 1.9637804632 Average number of iter. to solve lin. system: 30.9 Total CPU time : 1904.4 s atom # 1 q point # 5 iter # 99 chi: 1 0.3967929026 residue: 3.4825948326 chi: 2 0.6402936955 residue: 0.0571648059 Average number of iter. to solve lin. system: 26.9 Total CPU time : 1921.9 s atom # 1 q point # 5 iter # 100 chi: 1 -0.1119731430 residue: 0.5087660456 chi: 2 -0.3629693138 residue: 1.0032630093 Average number of iter. to solve lin. system: 24.9 Total CPU time : 1938.3 s atom # 1 q point # 5 iter # 101 chi: 1 0.5689691806 residue: 0.6809423236 chi: 2 -1.1742970450 residue: 0.8113277312 Average number of iter. to solve lin. system: 25.0 Total CPU time : 1954.9 s atom # 1 q point # 5 iter # 102 chi: 1 0.6337732882 residue: 0.0648041076 chi: 2 0.2113564191 residue: 1.3856534641 Average number of iter. to solve lin. system: 25.8 Total CPU time : 1972.2 s atom # 1 q point # 5 iter # 103 chi: 1 0.6127732864 residue: 0.0210000018 chi: 2 0.1340845731 residue: 0.0772718460 Average number of iter. to solve lin. system: 20.0 Total CPU time : 1986.7 s atom # 1 q point # 5 iter # 104 chi: 1 4.8761176317 residue: 4.2633443452 chi: 2 -2.7270146108 residue: 2.8610991838 Average number of iter. to solve lin. system: 30.7 Total CPU time : 2006.3 s atom # 1 q point # 5 iter # 105 chi: 1 -4.1273827664 residue: 9.0035003981 chi: 2 -2.7055224333 residue: 0.0214921775 Average number of iter. to solve lin. system: 28.7 Total CPU time : 2024.8 s atom # 1 q point # 5 iter # 106 chi: 1 -6.1614515779 residue: 2.0340688115 chi: 2 3.7223432086 residue: 6.4278656419 Average number of iter. to solve lin. system: 28.6 Total CPU time : 2043.2 s atom # 1 q point # 5 iter # 107 chi: 1 -0.7199798893 residue: 5.4414716885 chi: 2 -4.1243833373 residue: 7.8467265458 Average number of iter. to solve lin. system: 26.5 Total CPU time : 2060.3 s atom # 1 q point # 5 iter # 108 chi: 1 -0.3934790517 residue: 0.3265008377 chi: 2 -2.7143575031 residue: 1.4100258341 Average number of iter. to solve lin. system: 25.1 Total CPU time : 2077.2 s atom # 1 q point # 5 iter # 109 chi: 1 0.4836936933 residue: 0.8771727449 chi: 2 0.0744355885 residue: 2.7887930916 Average number of iter. to solve lin. system: 31.1 Total CPU time : 2096.9 s atom # 1 q point # 5 iter # 110 chi: 1 -0.9304269983 residue: 1.4141206916 chi: 2 1.0077428626 residue: 0.9333072742 Average number of iter. to solve lin. system: 24.7 Total CPU time : 2113.1 s atom # 1 q point # 5 iter # 111 chi: 1 3.7949660523 residue: 4.7253930506 chi: 2 0.4650223221 residue: 0.5427205405 Average number of iter. to solve lin. system: 28.9 Total CPU time : 2132.1 s atom # 1 q point # 5 iter # 112 chi: 1 6.7883420405 residue: 2.9933759882 chi: 2 -7.7851412671 residue: 8.2501635892 Average number of iter. to solve lin. system: 28.2 Total CPU time : 2150.4 s atom # 1 q point # 5 iter # 113 chi: 1 -3.1335130164 residue: 9.9218550569 chi: 2 16.9843974884 residue: 24.7695387555 Average number of iter. to solve lin. system: 29.0 Total CPU time : 2169.2 s atom # 1 q point # 5 iter # 114 chi: 1 -17.5724687439 residue: 14.4389557276 chi: 2 -8.6535365806 residue: 25.6379340690 Average number of iter. to solve lin. system: 28.5 Total CPU time : 2187.6 s atom # 1 q point # 5 iter # 115 chi: 1 -7.0900807558 residue: 10.4823879881 chi: 2 -0.6258774426 residue: 8.0276591379 Average number of iter. to solve lin. system: 28.0 Total CPU time : 2205.8 s atom # 1 q point # 5 iter # 116 chi: 1 -8.7665749347 residue: 1.6764941789 chi: 2 0.5429747100 residue: 1.1688521526 Average number of iter. to solve lin. system: 23.5 Total CPU time : 2221.4 s atom # 1 q point # 5 iter # 117 chi: 1 -3.2035069369 residue: 5.5630679978 chi: 2 0.4205496138 residue: 0.1224250962 Average number of iter. to solve lin. system: 31.1 Total CPU time : 2241.4 s atom # 1 q point # 5 iter # 118 chi: 1 -1.4416264067 residue: 1.7618805302 chi: 2 -2.7443728719 residue: 3.1649224857 Average number of iter. to solve lin. system: 22.0 Total CPU time : 2256.3 s atom # 1 q point # 5 iter # 119 chi: 1 9.5796712871 residue: 11.0212976938 chi: 2 -26.3291954238 residue: 23.5848225518 Average number of iter. to solve lin. system: 28.9 Total CPU time : 2274.9 s atom # 1 q point # 5 iter # 120 chi: 1 32.4795695065 residue: 22.8998982195 chi: 2 12.2566674106 residue: 38.5858628343 Average number of iter. to solve lin. system: 28.6 Total CPU time : 2293.8 s atom # 1 q point # 5 iter # 121 chi: 1 9.9849321058 residue: 22.4946374007 chi: 2 -10.8625353248 residue: 23.1192027353 Average number of iter. to solve lin. system: 29.7 Total CPU time : 2312.8 s atom # 1 q point # 5 iter # 122 chi: 1 -5.1579625560 residue: 15.1428946618 chi: 2 -2.9488130036 residue: 7.9137223212 Average number of iter. to solve lin. system: 28.5 Total CPU time : 2331.4 s atom # 1 q point # 5 iter # 123 chi: 1 -21.7742941041 residue: 16.6163315481 chi: 2 -4.4111866674 residue: 1.4623736637 Average number of iter. to solve lin. system: 29.9 Total CPU time : 2350.6 s atom # 1 q point # 5 iter # 124 chi: 1 -37.4224044996 residue: 15.6481103955 chi: 2 21.2161434235 residue: 25.6273300908 Average number of iter. to solve lin. system: 28.2 Total CPU time : 2368.7 s atom # 1 q point # 5 iter # 125 chi: 1 -31.2396050757 residue: 6.1827994238 chi: 2 -15.5445023956 residue: 36.7606458190 Average number of iter. to solve lin. system: 28.7 Total CPU time : 2387.0 s atom # 1 q point # 5 iter # 126 chi: 1 -21.5415188361 residue: 9.6980862396 chi: 2 0.9996679835 residue: 16.5441703791 Average number of iter. to solve lin. system: 26.0 Total CPU time : 2405.1 s atom # 1 q point # 5 iter # 127 chi: 1 -15.9464986010 residue: 5.5950202351 chi: 2 7.6684256134 residue: 6.6687576299 Average number of iter. to solve lin. system: 24.6 Total CPU time : 2422.1 s atom # 1 q point # 5 iter # 128 chi: 1 72.9577645566 residue: 88.9042631577 chi: 2 -48.1512103592 residue: 55.8196359726 Average number of iter. to solve lin. system: 33.5 Total CPU time : 2443.1 s atom # 1 q point # 5 iter # 129 chi: 1 42.5509384991 residue: 30.4068260575 chi: 2 -45.0988551622 residue: 3.0523551971 Average number of iter. to solve lin. system: 28.8 Total CPU time : 2461.7 s atom # 1 q point # 5 iter # 130 chi: 1 38.5148208043 residue: 4.0361176948 chi: 2 -38.4391129118 residue: 6.6597422503 Average number of iter. to solve lin. system: 23.9 Total CPU time : 2477.2 s atom # 1 q point # 5 iter # 131 chi: 1 24.0156612290 residue: 14.4991595753 chi: 2 68.1742314676 residue: 106.6133443795 Average number of iter. to solve lin. system: 30.8 Total CPU time : 2496.6 s atom # 1 q point # 5 iter # 132 chi: 1 -79.0837321785 residue: 103.0993934075 chi: 2 -91.4700829273 residue: 159.6443143949 Average number of iter. to solve lin. system: 34.0 Total CPU time : 2517.8 s atom # 1 q point # 5 iter # 133 chi: 1 -9.8882188761 residue: 69.1955133024 chi: 2 -6.4307728829 residue: 85.0393100444 Average number of iter. to solve lin. system: 36.1 Total CPU time : 2540.3 s atom # 1 q point # 5 iter # 134 chi: 1 ************** residue: 219.5423143823 chi: 2 113.9277237084 residue: 120.3584965913 Average number of iter. to solve lin. system: 35.3 Total CPU time : 2562.7 s atom # 1 q point # 5 iter # 135 chi: 1 -48.4526645562 residue: 180.9778687021 chi: 2 66.3263838516 residue: 47.6013398568 Average number of iter. to solve lin. system: 35.1 Total CPU time : 2584.8 s atom # 1 q point # 5 iter # 136 chi: 1 22.5029431367 residue: 70.9556076930 chi: 2 -64.1942791718 residue: 130.5206630234 Average number of iter. to solve lin. system: 35.6 Total CPU time : 2608.9 s atom # 1 q point # 5 iter # 137 chi: 1 24.9885389360 residue: 2.4855957992 chi: 2 -82.4833006739 residue: 18.2890215021 Average number of iter. to solve lin. system: 26.6 Total CPU time : 2626.3 s atom # 1 q point # 5 iter # 138 chi: 1 94.9298218284 residue: 69.9412828924 chi: 2 61.5232455403 residue: 144.0065462142 Average number of iter. to solve lin. system: 34.9 Total CPU time : 2648.4 s atom # 1 q point # 5 iter # 139 chi: 1 8.8107202001 residue: 86.1191016283 chi: 2 ************** residue: 255.2845801571 Average number of iter. to solve lin. system: 40.2 Total CPU time : 2673.8 s atom # 1 q point # 5 iter # 140 chi: 1 ************** residue: 360.3303051935 chi: 2 18.5566380964 residue: 212.3179727131 Average number of iter. to solve lin. system: 37.1 Total CPU time : 2697.0 s atom # 1 q point # 5 iter # 141 chi: 1 ************** residue: 221.2784762153 chi: 2 -47.3876818866 residue: 65.9443199829 Average number of iter. to solve lin. system: 36.6 Total CPU time : 2720.4 s atom # 1 q point # 5 iter # 142 chi: 1 ************** residue: 5.2146457579 chi: 2 -41.8162449639 residue: 5.5714369226 Average number of iter. to solve lin. system: 24.2 Total CPU time : 2736.7 s atom # 1 q point # 5 iter # 143 chi: 1 ************** residue: 0.8631956594 chi: 2 ************** residue: 211.5479437890 Average number of iter. to solve lin. system: 34.0 Total CPU time : 2757.9 s atom # 1 q point # 5 iter # 144 chi: 1 -63.5048910269 residue: 72.8140591685 chi: 2 ************** residue: 148.4363023588 Average number of iter. to solve lin. system: 37.0 Total CPU time : 2781.0 s atom # 1 q point # 5 iter # 145 chi: 1 -18.0821205829 residue: 45.4227704440 chi: 2 372.1975473068 residue: 477.1254337008 Average number of iter. to solve lin. system: 40.5 Total CPU time : 2805.8 s atom # 1 q point # 5 iter # 146 chi: 1 579.4030289462 residue: 597.4851495291 chi: 2 ************** residue: 595.0506997239 Average number of iter. to solve lin. system: 41.9 Total CPU time : 2831.5 s atom # 1 q point # 5 iter # 147 chi: 1 415.9590086385 residue: 163.4440203077 chi: 2 ************** residue: 80.7477561855 Average number of iter. to solve lin. system: 41.8 Total CPU time : 2857.1 s atom # 1 q point # 5 iter # 148 chi: 1 ************** residue: 619.6152896516 chi: 2 414.7596837320 residue: 718.3605923346 Average number of iter. to solve lin. system: 40.9 Total CPU time : 2882.2 s atom # 1 q point # 5 iter # 149 chi: 1 ************** residue: 4.1743253160 chi: 2 286.8229350888 residue: 127.9367486432 Average number of iter. to solve lin. system: 31.6 Total CPU time : 2901.9 s atom # 1 q point # 5 iter # 150 chi: 1 ************** residue: 576.6112583851 chi: 2 -24.9059424484 residue: 311.7288775373 Average number of iter. to solve lin. system: 41.0 Total CPU time : 2926.8 s atom # 1 q point # 5 iter # 151 chi: 1 ************** residue: 60.8684982794 chi: 2 116.3078660929 residue: 141.2138085414 Average number of iter. to solve lin. system: 36.8 Total CPU time : 2949.6 s atom # 1 q point # 5 iter # 152 chi: 1 ************** residue: 92.4082590151 chi: 2 -39.4832215693 residue: 155.7910876622 Average number of iter. to solve lin. system: 38.5 Total CPU time : 2973.5 s atom # 1 q point # 5 iter # 153 chi: 1 ************** residue: 143.5392337028 chi: 2 69.3859968381 residue: 108.8692184074 Average number of iter. to solve lin. system: 42.1 Total CPU time : 2999.3 s atom # 1 q point # 5 iter # 154 chi: 1 481.3326688470 residue: 960.6098919320 chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 43.5 Total CPU time : 3026.4 s atom # 1 q point # 5 iter # 155 chi: 1 ************** residue: 566.9814001710 chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 42.7 Total CPU time : 3052.2 s atom # 1 q point # 5 iter # 156 chi: 1 628.4846351803 residue: 419.8294338377 chi: 2 ************** residue: 44.7259116231 Average number of iter. to solve lin. system: 41.3 Total CPU time : 3077.8 s atom # 1 q point # 5 iter # 157 chi: 1 963.2915432141 residue: 334.8069080338 chi: 2 ************** residue: 12.6733666449 Average number of iter. to solve lin. system: 44.1 Total CPU time : 3104.6 s atom # 1 q point # 5 iter # 158 chi: 1 382.5823768161 residue: 580.7091663980 chi: 2 ************** residue: 560.5705301968 Average number of iter. to solve lin. system: 42.6 Total CPU time : 3130.7 s atom # 1 q point # 5 iter # 159 chi: 1 ************** residue: 853.3099713218 chi: 2 ************** residue: 563.4584269057 Average number of iter. to solve lin. system: 41.3 Total CPU time : 3156.0 s atom # 1 q point # 5 iter # 160 chi: 1 ************** residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 44.1 Total CPU time : 3184.3 s atom # 1 q point # 5 iter # 161 chi: 1 ************** residue: ************** chi: 2 515.4219310872 residue: ************** Average number of iter. to solve lin. system: 46.0 Total CPU time : 3212.1 s atom # 1 q point # 5 iter # 162 chi: 1 230.1461363591 residue: ************** chi: 2 ************** residue: 888.6681476407 Average number of iter. to solve lin. system: 45.2 Total CPU time : 3239.6 s atom # 1 q point # 5 iter # 163 chi: 1 ************** residue: 861.5757475785 chi: 2 ************** residue: 77.7255580566 Average number of iter. to solve lin. system: 43.3 Total CPU time : 3266.0 s atom # 1 q point # 5 iter # 164 chi: 1 593.0307903565 residue: 498.6910935811 chi: 2 ************** residue: 945.1413656539 Average number of iter. to solve lin. system: 42.9 Total CPU time : 3292.3 s atom # 1 q point # 5 iter # 165 chi: 1 332.0101789087 residue: 261.0206114477 chi: 2 ************** residue: 137.6149215785 Average number of iter. to solve lin. system: 38.7 Total CPU time : 3317.3 s atom # 1 q point # 5 iter # 166 chi: 1 ************** residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 44.8 Total CPU time : 3344.8 s atom # 1 q point # 5 iter # 167 chi: 1 ************** residue: 79.6855146868 chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 45.4 Total CPU time : 3372.7 s atom # 1 q point # 5 iter # 168 chi: 1 ************** residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 48.0 Total CPU time : 3402.7 s atom # 1 q point # 5 iter # 169 chi: 1 367.0328743717 residue: ************** chi: 2 360.3006177453 residue: ************** Average number of iter. to solve lin. system: 47.3 Total CPU time : 3432.5 s atom # 1 q point # 5 iter # 170 chi: 1 ************** residue: 598.2912096094 chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 43.3 Total CPU time : 3459.1 s atom # 1 q point # 5 iter # 171 chi: 1 290.5233472252 residue: 521.7816824629 chi: 2 ************** residue: 314.5119385942 Average number of iter. to solve lin. system: 39.7 Total CPU time : 3483.6 s atom # 1 q point # 5 iter # 172 chi: 1 388.2666103523 residue: 97.7432631271 chi: 2 ************** residue: 214.3030750603 Average number of iter. to solve lin. system: 35.6 Total CPU time : 3505.8 s atom # 1 q point # 5 iter # 173 chi: 1 367.1417663832 residue: 21.1248439691 chi: 2 ************** residue: 452.3913272404 Average number of iter. to solve lin. system: 42.9 Total CPU time : 3532.3 s atom # 1 q point # 5 iter # 174 chi: 1 722.4960868626 residue: 355.3543204793 chi: 2 ************** residue: 404.6222643994 Average number of iter. to solve lin. system: 45.8 Total CPU time : 3559.9 s atom # 1 q point # 5 iter # 175 chi: 1 ************** residue: ************** chi: 2 11.8986024960 residue: 369.0304366729 Average number of iter. to solve lin. system: 43.6 Total CPU time : 3586.3 s atom # 1 q point # 5 iter # 176 chi: 1 ************** residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 44.7 Total CPU time : 3613.5 s atom # 1 q point # 5 iter # 177 chi: 1 ************** residue: 660.7792742882 chi: 2 436.1906077509 residue: ************** Average number of iter. to solve lin. system: 43.9 Total CPU time : 3640.2 s atom # 1 q point # 5 iter # 178 chi: 1 295.3498781760 residue: ************** chi: 2 ************** residue: 596.2305726776 Average number of iter. to solve lin. system: 42.3 Total CPU time : 3665.9 s atom # 1 q point # 5 iter # 179 chi: 1 229.0804178028 residue: 66.2694603732 chi: 2 ************** residue: 332.6794944209 Average number of iter. to solve lin. system: 41.6 Total CPU time : 3691.2 s atom # 1 q point # 5 iter # 180 chi: 1 635.5192400978 residue: 406.4388222950 chi: 2 494.4026695411 residue: 987.1221288887 Average number of iter. to solve lin. system: 43.2 Total CPU time : 3717.4 s atom # 1 q point # 5 iter # 181 chi: 1 ************** residue: ************** chi: 2 470.9208715901 residue: 23.4817979509 Average number of iter. to solve lin. system: 44.0 Total CPU time : 3744.2 s atom # 1 q point # 5 iter # 182 chi: 1 ************** residue: ************** chi: 2 ************** residue: 858.1776488566 Average number of iter. to solve lin. system: 42.9 Total CPU time : 3770.2 s atom # 1 q point # 5 iter # 183 chi: 1 ************** residue: 105.8635426091 chi: 2 223.2884840838 residue: ************** Average number of iter. to solve lin. system: 42.9 Total CPU time : 3796.8 s atom # 1 q point # 5 iter # 184 chi: 1 411.3857509103 residue: 742.3445283358 chi: 2 -78.9938351820 residue: 302.2823192658 Average number of iter. to solve lin. system: 40.2 Total CPU time : 3821.5 s atom # 1 q point # 5 iter # 185 chi: 1 553.8313140218 residue: 142.4455631115 chi: 2 ************** residue: 565.1262151744 Average number of iter. to solve lin. system: 41.9 Total CPU time : 3847.5 s atom # 1 q point # 5 iter # 186 chi: 1 458.9383671808 residue: 94.8929468410 chi: 2 ************** residue: 615.7835401035 Average number of iter. to solve lin. system: 40.5 Total CPU time : 3873.1 s atom # 1 q point # 5 iter # 187 chi: 1 ************** residue: ************** chi: 2 ************** residue: 759.1806391445 Average number of iter. to solve lin. system: 44.7 Total CPU time : 3900.4 s atom # 1 q point # 5 iter # 188 chi: 1 ************** residue: 377.0711470130 chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 43.0 Total CPU time : 3927.2 s atom # 1 q point # 5 iter # 189 chi: 1 376.0173171519 residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 43.5 Total CPU time : 3953.9 s atom # 1 q point # 5 iter # 190 chi: 1 ************** residue: 924.3681726896 chi: 2 ************** residue: 226.4312391796 Average number of iter. to solve lin. system: 43.1 Total CPU time : 3980.6 s atom # 1 q point # 5 iter # 191 chi: 1 ************** residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 45.2 Total CPU time : 4008.1 s atom # 1 q point # 5 iter # 192 chi: 1 ************** residue: 161.2748391986 chi: 2 79.2781089007 residue: ************** Average number of iter. to solve lin. system: 42.0 Total CPU time : 4033.9 s atom # 1 q point # 5 iter # 193 chi: 1 ************** residue: 742.6622999968 chi: 2 ************** residue: 421.5664111323 Average number of iter. to solve lin. system: 44.2 Total CPU time : 4062.7 s atom # 1 q point # 5 iter # 194 chi: 1 713.1323324097 residue: ************** chi: 2 ************** residue: 538.7542988816 Average number of iter. to solve lin. system: 43.6 Total CPU time : 4090.3 s atom # 1 q point # 5 iter # 195 chi: 1 ************** residue: ************** chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 46.5 Total CPU time : 4118.7 s atom # 1 q point # 5 iter # 196 chi: 1 ************** residue: ************** chi: 2 542.5316997720 residue: ************** Average number of iter. to solve lin. system: 46.5 Total CPU time : 4147.1 s atom # 1 q point # 5 iter # 197 chi: 1 747.0938338562 residue: ************** chi: 2 ************** residue: 583.6850817544 Average number of iter. to solve lin. system: 44.2 Total CPU time : 4174.2 s atom # 1 q point # 5 iter # 198 chi: 1 639.7149856397 residue: 107.3788482165 chi: 2 ************** residue: ************** Average number of iter. to solve lin. system: 39.8 Total CPU time : 4198.9 s atom # 1 q point # 5 iter # 199 chi: 1 768.4696752593 residue: 128.7546896196 chi: 2 ************** residue: 30.4777083826 Average number of iter. to solve lin. system: 36.0 Total CPU time : 4221.2 s atom # 1 q point # 5 iter # 200 chi: 1 794.3610330345 residue: 25.8913577752 chi: 2 ************** residue: 145.8315664503 Average number of iter. to solve lin. system: 40.7 Total CPU time : 4246.1 s Convergence has not been reached after 200 iterations! The best overall accuracy which was reached : diff = 0.0005126650 iter = 13 Stopping... init_run : 0.44s CPU 0.55s WALL ( 1 calls) electrons : 50.15s CPU 67.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.22s CPU 0.29s WALL ( 1 calls) wfcinit:atom : 0.01s CPU 0.01s WALL ( 256 calls) wfcinit:wfcr : 3.31s CPU 4.33s WALL ( 256 calls) potinit : 0.11s CPU 0.13s WALL ( 1 calls) hinit0 : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 50.15s CPU 67.31s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 2 calls) v_h : 0.00s CPU 0.00s WALL ( 2 calls) v_xc : 0.03s CPU 0.03s WALL ( 2 calls) newd : 0.02s CPU 0.03s WALL ( 2 calls) PAW_pot : 0.18s CPU 0.21s WALL ( 2 calls) Called by c_bands: init_us_2 : 1.34s CPU 1.39s WALL ( 26496 calls) cegterg : 46.54s CPU 62.26s WALL ( 284 calls) Called by sum_band: Called by *egterg: h_psi : 3226.63s CPU 3330.83s WALL ( 1504028 calls) s_psi : 70.47s CPU 72.77s WALL ( 3029110 calls) g_psi : 0.02s CPU 0.03s WALL ( 4518 calls) cdiaghg : 28.40s CPU 43.73s WALL ( 4774 calls) cegterg:over : 2.15s CPU 2.25s WALL ( 4518 calls) cegterg:upda : 1.23s CPU 1.33s WALL ( 4518 calls) cegterg:last : 0.62s CPU 0.70s WALL ( 1156 calls) cdiaghg:chol : 0.74s CPU 0.78s WALL ( 4774 calls) cdiaghg:inve : 0.72s CPU 0.77s WALL ( 4774 calls) cdiaghg:para : 6.58s CPU 19.86s WALL ( 9548 calls) Called by h_psi: h_psi:pot : 3158.43s CPU 3260.29s WALL ( 1504028 calls) h_psi:calbec : 184.43s CPU 190.95s WALL ( 1504028 calls) vloc_psi : 2933.35s CPU 3027.43s WALL ( 1504028 calls) add_vuspsi : 36.11s CPU 37.31s WALL ( 1504028 calls) vhpsi : 63.26s CPU 65.48s WALL ( 1504028 calls) General routines calbec : 384.25s CPU 397.98s WALL ( 4558866 calls) fft : 2.56s CPU 2.62s WALL ( 5854 calls) ffts : 0.13s CPU 0.13s WALL ( 804 calls) fftw : 3008.59s CPU 3113.03s WALL (39962834 calls) interpolate : 0.61s CPU 0.64s WALL ( 804 calls) davcio : 11.51s CPU 21.84s WALL ( 1733310 calls) Parallel routines fft_scatt_xy : 196.02s CPU 202.61s WALL (39969492 calls) fft_scatt_yz : 2091.67s CPU 2166.67s WALL (39969492 calls) Hubbard U routines vhpsi : 63.26s CPU 65.48s WALL ( 1504028 calls) PAW routines PAW_pot : 0.18s CPU 0.21s WALL ( 2 calls) init_vloc : 0.02s CPU 0.02s WALL ( 2 calls) init_us_1 : 0.10s CPU 0.11s WALL ( 2 calls) newd : 0.02s CPU 0.03s WALL ( 2 calls) add_vuspsi : 36.11s CPU 37.31s WALL ( 1504028 calls) PRINTING TIMING FROM HP ROUTINES: hp_setup_q : 0.29s CPU 0.30s WALL ( 1 calls) hp_init_q : 0.23s CPU 0.27s WALL ( 1 calls) hp_solve_lin : 4021.97s CPU 4172.13s WALL ( 1 calls) hp_dvpsi_per : 0.47s CPU 0.49s WALL ( 25600 calls) hp_dnsq : 4.53s CPU 5.98s WALL ( 200 calls) hp_vpsifft : 91.25s CPU 94.70s WALL ( 25472 calls) hp_run_nscf : 52.51s CPU 70.21s WALL ( 1 calls) PRINTING TIMING FROM LR MODULE: ortho : 12.27s CPU 12.77s WALL ( 25600 calls) cgsolve : 3663.42s CPU 3784.36s WALL ( 25600 calls) ch_psi : 3564.93s CPU 3682.31s WALL ( 1498970 calls) incdrhoscf : 140.17s CPU 152.26s WALL ( 25600 calls) dv_of_drho : 2.91s CPU 2.98s WALL ( 200 calls) mix_pot : 0.70s CPU 2.57s WALL ( 200 calls) setup_dgc : 0.08s CPU 0.08s WALL ( 1 calls) setup_dmuxc : 0.01s CPU 0.01s WALL ( 1 calls) setup_nbnd_o : 0.00s CPU 0.00s WALL ( 1 calls) lr_orthoUwfc : 0.21s CPU 0.24s WALL ( 1 calls) cft_wave : 86.88s CPU 90.15s WALL ( 1120768 calls) USPP ROUTINES: newdq : 3.52s CPU 3.54s WALL ( 200 calls) adddvscf : 4.17s CPU 4.34s WALL ( 25472 calls) addusdbec : 5.12s CPU 5.29s WALL ( 25600 calls) HP : 1h 7m CPU 1h10m WALL This run was terminated on: 18:12: 2 14Mar2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=