Program PWSCF v.6.7MaX starts on 1Nov2021 at 14:38:28 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 1 nodes K-points division: npool = 4 R & G space division: proc/nbgrp/npool/nimage = 8 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 ------------------------------------------------- Parameters for Dispersion (Grimme-D2) Correction: ------------------------------------------------- atom VdW radius C_6 Fe 2.952 374.666 S 3.180 193.230 O 2.536 24.284 H 1.892 4.857 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used ELPA distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 3127 1043 299 212765 40955 6323 Max 3128 1044 300 212767 40956 6324 Sum 25021 8345 2399 1702125 327641 50587 bravais-lattice index = -12 lattice parameter (alat) = 14.7840 a.u. unit-cell volume = 4140.2320 (a.u.)^3 number of atoms/cell = 72 number of atomic types = 4 number of electrons = 312.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 70.0000 Ry charge density cutoff = 840.0000 Ry scf convergence threshold = 1.0E-14 mixing beta = 0.3000 number of iterations used = 8 local-TF mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 14.783975 celldm(2)= 1.712000 celldm(3)= 1.264576 celldm(4)= 0.000000 celldm(5)= -0.806058 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.712000 0.000000 ) a(3) = ( -1.019321 0.000000 0.748423 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 1.361958 ) b(2) = ( 0.000000 0.584112 -0.000000 ) b(3) = ( 0.000000 0.000000 1.336143 ) PseudoPot. # 1 for Fe read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/fe_pbe_v1.5.uspp.F.UPF MD5 check sum: a130daea23fe5165f5d574ae7f82ed95 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated by new atomic code, or converted to UPF format Using radial grid of 861 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 8 coefficients, rinner = 1.000 1.000 1.000 1.000 1.000 PseudoPot. # 2 for S read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/s_pbe_v1.4.uspp.F.UPF MD5 check sum: 88d86576ff6df21479756cfb9bdac1df Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 907 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 8 coefficients, rinner = 1.300 1.300 1.300 1.300 1.300 PseudoPot. # 3 for O read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/o_pbe_v1.2.uspp.F.UPF MD5 check sum: 734c27235a0248c51dbae37a1fbe46ec Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 5 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900 0.900 0.900 PseudoPot. # 4 for H read from file: /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/h_pbe_v1.4.uspp.F.UPF MD5 check sum: 761ae9a214b05c3daf00ab9f6b793d6f Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.700 atomic species valence mass pseudopotential Fe 16.00 55.84500 Fe( 1.00) S 6.00 32.06500 S ( 1.00) O 6.00 15.99940 O ( 1.00) H 1.00 1.00794 H ( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 8.7903 0.0000 0.0000 0.0000 4 Sym. Ops., with inversion, found ( 2 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( -0.7949274 0.1723569 0.6922352 ) 2 Fe tau( 2) = ( 0.7756062 1.5396435 0.0561878 ) 3 Fe tau( 3) = ( 0.2659457 1.0283571 0.4303994 ) 4 Fe tau( 4) = ( -0.2852668 0.6836433 0.3180237 ) 5 S tau( 5) = ( -0.1924369 0.1899661 0.6020149 ) 6 S tau( 6) = ( 0.1731157 1.5220343 0.1464081 ) 7 S tau( 7) = ( -0.3365448 1.0459663 0.5206197 ) 8 S tau( 8) = ( 0.3172237 0.6660341 0.2278034 ) 9 O tau( 9) = ( 0.7566060 0.0885429 0.0013917 ) 10 O tau( 10) = ( -0.7759271 1.6234575 0.7470313 ) 11 O tau( 11) = ( -0.2662666 0.9445431 0.3728198 ) 12 O tau( 12) = ( 0.2469454 0.7674573 0.3756033 ) 13 O tau( 13) = ( -0.0200350 0.1224636 0.5532557 ) 14 O tau( 14) = ( 0.0007139 1.5895368 0.1951673 ) 15 O tau( 15) = ( -0.5089467 0.9784638 0.5693789 ) 16 O tau( 16) = ( 0.4896255 0.7335366 0.1790442 ) 17 O tau( 17) = ( -0.3089146 0.1677814 0.4497123 ) 18 O tau( 18) = ( 0.2895935 1.5442190 0.2987108 ) 19 O tau( 19) = ( -0.2200671 1.0237816 0.6729223 ) 20 O tau( 20) = ( 0.2007460 0.6882188 0.0755007 ) 21 O tau( 21) = ( -0.1871087 0.3723734 0.6515203 ) 22 O tau( 22) = ( 0.1677876 1.3396270 0.0969028 ) 23 O tau( 23) = ( -0.3418730 1.2283736 0.4711143 ) 24 O tau( 24) = ( 0.3225519 0.4836268 0.2773087 ) 25 O tau( 25) = ( 0.3369110 0.1285388 0.4720446 ) 26 O tau( 26) = ( -0.3562321 1.5834616 0.2763785 ) 27 O tau( 27) = ( -0.8658927 0.9845390 0.6505900 ) 28 O tau( 28) = ( 0.8465716 0.7274614 0.0978331 ) 29 O tau( 29) = ( 0.0870993 0.2339811 0.1623985 ) 30 O tau( 30) = ( -0.1064205 1.4780193 0.5860246 ) 31 O tau( 31) = ( 0.4032401 1.0899813 0.2118130 ) 32 O tau( 32) = ( -0.4225612 0.6220191 0.5366100 ) 33 O tau( 33) = ( 0.4408653 0.2067446 0.0851984 ) 34 O tau( 34) = ( -0.4601864 1.5052558 0.6632246 ) 35 O tau( 35) = ( 0.0494741 1.0627448 0.2890131 ) 36 O tau( 36) = ( -0.0687953 0.6492556 0.4594100 ) 37 O tau( 37) = ( -0.8041626 0.4200981 0.6084176 ) 38 O tau( 38) = ( 0.7848415 1.2919023 0.1400055 ) 39 O tau( 39) = ( 0.2751809 1.2760983 0.5142170 ) 40 O tau( 40) = ( -0.2945021 0.4359021 0.2342061 ) 41 H tau( 41) = ( -0.5369941 0.1456281 0.4728572 ) 42 H tau( 42) = ( 0.5176730 1.5663723 0.2755658 ) 43 H tau( 43) = ( 0.0080124 1.0016283 0.6497774 ) 44 H tau( 44) = ( -0.0273336 0.7103721 0.0986457 ) 45 H tau( 45) = ( 0.3146868 0.0199488 0.4084447 ) 46 H tau( 46) = ( -0.3340079 1.6920516 0.3399784 ) 47 H tau( 47) = ( -0.8436685 0.8759490 0.7141899 ) 48 H tau( 48) = ( 0.8243474 0.8360514 0.0342332 ) 49 H tau( 49) = ( 0.1605011 0.2990932 0.2425625 ) 50 H tau( 50) = ( -0.1798223 1.4129072 0.5058606 ) 51 H tau( 51) = ( 0.3298383 1.1550934 0.1316490 ) 52 H tau( 52) = ( -0.3491594 0.5569070 0.6167740 ) 53 H tau( 53) = ( 0.0440351 0.1324250 0.2242633 ) 54 H tau( 54) = ( -0.0633562 1.5795754 0.5241598 ) 55 H tau( 55) = ( 0.4463044 0.9884252 0.1499483 ) 56 H tau( 56) = ( -0.4656255 0.7235752 0.5984748 ) 57 H tau( 57) = ( 0.4549463 0.3171663 0.1455056 ) 58 H tau( 58) = ( -0.4742674 1.3948341 0.6029174 ) 59 H tau( 59) = ( 0.0353932 1.1731665 0.2287059 ) 60 H tau( 60) = ( -0.0547143 0.5388339 0.5197172 ) 61 H tau( 61) = ( 0.5569560 0.1648520 0.0524821 ) 62 H tau( 62) = ( -0.5762771 1.5471484 0.6959409 ) 63 H tau( 63) = ( -0.0666165 1.0208522 0.3217294 ) 64 H tau( 64) = ( 0.0472954 0.6911482 0.4266937 ) 65 H tau( 65) = ( 0.2707628 0.4468180 0.5094148 ) 66 H tau( 66) = ( -0.2900839 1.2651824 0.2390083 ) 67 H tau( 67) = ( -0.7997445 1.3028182 0.6132198 ) 68 H tau( 68) = ( 0.7804234 0.4091822 0.1352033 ) 69 H tau( 69) = ( -0.2895440 0.3365972 0.3146146 ) 70 H tau( 70) = ( 0.2702229 1.3754032 0.4338085 ) 71 H tau( 71) = ( 0.7798834 1.1925974 0.0595970 ) 72 H tau( 72) = ( -0.7992046 0.5194030 0.6888261 ) number of k points= 4 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 k( 2) = ( 0.0000000 0.0000000 -0.6680713), wk = 0.5000000 k( 3) = ( -0.5000000 0.0000000 -0.6809792), wk = 0.5000000 k( 4) = ( -0.5000000 0.0000000 -1.3490506), wk = 0.5000000 Dense grid: 1702125 G-vectors FFT dimensions: ( 144, 240, 180) Smooth grid: 327641 G-vectors FFT dimensions: ( 80, 144, 100) Estimated max dynamical RAM per process > 412.36 MB Estimated total dynamical RAM > 12.89 GB Check: negative core charge= -0.000004 Initial potential from superposition of free atoms starting charge 307.99950, renormalised to 312.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 1) = 8.79030000 atom 1 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 2 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 3 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 4 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 N of occupied +U levels = 24.000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfcs are 228 randomized atomic wfcs total cpu time spent up to now is 38.6 secs Self-consistent Calculation iteration # 1 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 --- enter write_ns --- LDA+U parameters: U( 1) = 8.79030000 atom 1 Tr[ns(na)] = 9.78994 eigenvalues: 0.928 0.977 0.996 0.997 0.997 eigenvectors: 0.001 0.307 0.042 0.638 0.013 0.266 0.426 0.040 0.255 0.013 0.089 0.199 0.688 0.008 0.016 0.611 0.066 0.219 0.093 0.011 0.033 0.003 0.011 0.006 0.946 occupations: 0.991 -0.007 0.005 -0.004 0.000 -0.007 0.970 -0.005 0.025 0.007 0.005 -0.005 0.986 0.018 0.003 -0.004 0.025 0.018 0.953 -0.010 0.000 0.007 0.003 -0.010 0.995 atom 2 Tr[ns(na)] = 9.78994 eigenvalues: 0.928 0.977 0.996 0.997 0.997 eigenvectors: 0.001 0.307 0.042 0.638 0.013 0.266 0.426 0.040 0.255 0.013 0.089 0.199 0.688 0.008 0.016 0.611 0.066 0.219 0.093 0.011 0.033 0.003 0.011 0.006 0.946 occupations: 0.991 -0.007 0.005 -0.004 0.000 -0.007 0.970 -0.005 0.025 0.007 0.005 -0.005 0.986 0.018 0.003 -0.004 0.025 0.018 0.953 -0.010 0.000 0.007 0.003 -0.010 0.995 atom 3 Tr[ns(na)] = 9.78994 eigenvalues: 0.928 0.977 0.996 0.997 0.997 eigenvectors: 0.001 0.307 0.042 0.638 0.013 0.266 0.426 0.040 0.255 0.013 0.089 0.199 0.688 0.008 0.016 0.611 0.066 0.219 0.093 0.011 0.033 0.003 0.011 0.006 0.946 occupations: 0.991 -0.007 -0.005 -0.004 -0.000 -0.007 0.970 0.005 0.025 -0.007 -0.005 0.005 0.986 -0.018 0.003 -0.004 0.025 -0.018 0.953 0.010 -0.000 -0.007 0.003 0.010 0.995 atom 4 Tr[ns(na)] = 9.78994 eigenvalues: 0.928 0.977 0.996 0.997 0.997 eigenvectors: 0.001 0.307 0.042 0.638 0.013 0.266 0.426 0.040 0.255 0.013 0.089 0.199 0.688 0.008 0.016 0.611 0.066 0.219 0.093 0.011 0.033 0.003 0.011 0.006 0.946 occupations: 0.991 -0.007 -0.005 -0.004 -0.000 -0.007 0.970 0.005 0.025 -0.007 -0.005 0.005 0.986 -0.018 0.003 -0.004 0.025 -0.018 0.953 0.010 -0.000 -0.007 0.003 0.010 0.995 N of occupied +U levels = 39.159746 --- exit write_ns --- total cpu time spent up to now is 50.1 secs total energy = -2164.49669339 Ry estimated scf accuracy < 65.55311622 Ry iteration # 2 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 60.3 secs total energy = -2164.59476216 Ry estimated scf accuracy < 15.07526268 Ry iteration # 3 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 6.8 total cpu time spent up to now is 70.5 secs total energy = -2167.37564598 Ry estimated scf accuracy < 3.92827190 Ry iteration # 4 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 6.2 total cpu time spent up to now is 81.3 secs total energy = -2168.56015350 Ry estimated scf accuracy < 2.20250077 Ry iteration # 5 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.2 total cpu time spent up to now is 92.1 secs total energy = -2168.98303806 Ry estimated scf accuracy < 0.19022383 Ry iteration # 6 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 6.10E-05, avg # of iterations = 4.0 total cpu time spent up to now is 103.8 secs total energy = -2169.00752170 Ry estimated scf accuracy < 0.07374433 Ry iteration # 7 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.36E-05, avg # of iterations = 2.0 total cpu time spent up to now is 114.8 secs total energy = -2169.01811649 Ry estimated scf accuracy < 0.02414484 Ry iteration # 8 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 7.74E-06, avg # of iterations = 2.0 total cpu time spent up to now is 125.3 secs total energy = -2169.01937166 Ry estimated scf accuracy < 0.00573956 Ry iteration # 9 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.5 total cpu time spent up to now is 136.3 secs total energy = -2169.01939659 Ry estimated scf accuracy < 0.00264394 Ry iteration # 10 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.47E-07, avg # of iterations = 2.0 total cpu time spent up to now is 147.1 secs total energy = -2169.01951065 Ry estimated scf accuracy < 0.00054288 Ry iteration # 11 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 4.0 total cpu time spent up to now is 159.3 secs total energy = -2169.01970728 Ry estimated scf accuracy < 0.00012800 Ry iteration # 12 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 169.5 secs total energy = -2169.01971215 Ry estimated scf accuracy < 0.00008555 Ry iteration # 13 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 180.5 secs total energy = -2169.01973769 Ry estimated scf accuracy < 0.00003220 Ry iteration # 14 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 2.0 total cpu time spent up to now is 190.1 secs total energy = -2169.01973560 Ry estimated scf accuracy < 0.00003146 Ry iteration # 15 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.0 total cpu time spent up to now is 201.5 secs total energy = -2169.01974994 Ry estimated scf accuracy < 0.00001228 Ry iteration # 16 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.94E-09, avg # of iterations = 4.0 total cpu time spent up to now is 212.6 secs total energy = -2169.01975487 Ry estimated scf accuracy < 0.00000995 Ry iteration # 17 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 1.0 total cpu time spent up to now is 221.7 secs total energy = -2169.01976043 Ry estimated scf accuracy < 0.00000815 Ry iteration # 18 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 5.0 total cpu time spent up to now is 233.7 secs total energy = -2169.01976873 Ry estimated scf accuracy < 0.00000723 Ry iteration # 19 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.32E-09, avg # of iterations = 4.0 total cpu time spent up to now is 244.3 secs total energy = -2169.01977242 Ry estimated scf accuracy < 0.00000652 Ry iteration # 20 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 4.0 total cpu time spent up to now is 254.5 secs total energy = -2169.01977577 Ry estimated scf accuracy < 0.00000582 Ry iteration # 21 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.87E-09, avg # of iterations = 4.0 total cpu time spent up to now is 264.9 secs total energy = -2169.01977962 Ry estimated scf accuracy < 0.00000530 Ry iteration # 22 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.70E-09, avg # of iterations = 5.0 total cpu time spent up to now is 276.5 secs total energy = -2169.01977669 Ry estimated scf accuracy < 0.00000430 Ry iteration # 23 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 4.8 total cpu time spent up to now is 287.5 secs total energy = -2169.01977216 Ry estimated scf accuracy < 0.00000510 Ry iteration # 24 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 7.0 total cpu time spent up to now is 304.2 secs total energy = -2169.01979308 Ry estimated scf accuracy < 0.00000260 Ry iteration # 25 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 6.0 total cpu time spent up to now is 318.6 secs total energy = -2169.01978806 Ry estimated scf accuracy < 0.00000184 Ry iteration # 26 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 5.89E-10, avg # of iterations = 7.0 total cpu time spent up to now is 336.5 secs total energy = -2169.01980320 Ry estimated scf accuracy < 0.00000056 Ry iteration # 27 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 6.8 total cpu time spent up to now is 353.0 secs total energy = -2169.01980151 Ry estimated scf accuracy < 0.00000031 Ry iteration # 28 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 8.0 total cpu time spent up to now is 371.8 secs total energy = -2169.01980558 Ry estimated scf accuracy < 0.00000007 Ry iteration # 29 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 7.5 total cpu time spent up to now is 390.1 secs total energy = -2169.01980632 Ry estimated scf accuracy < 0.00000003 Ry iteration # 30 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 7.0 total cpu time spent up to now is 407.0 secs total energy = -2169.01980646 Ry estimated scf accuracy < 0.00000002 Ry iteration # 31 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 4.89E-12, avg # of iterations = 6.2 total cpu time spent up to now is 422.9 secs total energy = -2169.01980606 Ry estimated scf accuracy < 7.2E-09 Ry iteration # 32 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 2.31E-12, avg # of iterations = 14.0 total cpu time spent up to now is 447.4 secs total energy = -2169.01980616 Ry estimated scf accuracy < 5.3E-09 Ry iteration # 33 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.69E-12, avg # of iterations = 12.5 total cpu time spent up to now is 471.5 secs total energy = -2169.01980651 Ry estimated scf accuracy < 2.8E-09 Ry iteration # 34 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 8.82E-13, avg # of iterations = 18.2 total cpu time spent up to now is 490.5 secs total energy = -2169.01980650 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 35 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 3.46E-13, avg # of iterations = 12.0 total cpu time spent up to now is 514.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 4.5E-10 Ry iteration # 36 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.45E-13, avg # of iterations = 11.2 total cpu time spent up to now is 535.0 secs total energy = -2169.01980652 Ry estimated scf accuracy < 3.1E-10 Ry iteration # 37 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 13.0 total cpu time spent up to now is 562.1 secs total energy = -2169.01980651 Ry estimated scf accuracy < 2.5E-10 Ry iteration # 38 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 17.2 total cpu time spent up to now is 595.6 secs total energy = -2169.01980652 Ry estimated scf accuracy < 2.8E-10 Ry iteration # 39 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 11.8 total cpu time spent up to now is 621.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.9E-11 Ry iteration # 40 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 11.8 total cpu time spent up to now is 645.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.5E-11 Ry iteration # 41 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 11.0 total cpu time spent up to now is 665.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.2E-11 Ry iteration # 42 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 9.2 total cpu time spent up to now is 684.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 8.7E-12 Ry iteration # 43 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 8.8 total cpu time spent up to now is 702.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.6E-12 Ry iteration # 44 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 9.2 total cpu time spent up to now is 717.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.2E-13 Ry iteration # 45 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 8.8 total cpu time spent up to now is 730.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.6E-12 Ry iteration # 46 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 4.0 total cpu time spent up to now is 740.2 secs total energy = -2169.01980653 Ry estimated scf accuracy < 9.1E-13 Ry iteration # 47 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 749.1 secs total energy = -2169.01980653 Ry estimated scf accuracy < 7.0E-13 Ry iteration # 48 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 total cpu time spent up to now is 758.5 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.9E-13 Ry iteration # 49 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 767.5 secs total energy = -2169.01980653 Ry estimated scf accuracy < 4.5E-13 Ry iteration # 50 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 776.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.1E-13 Ry iteration # 51 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 786.2 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.6E-12 Ry iteration # 52 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 795.5 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.3E-13 Ry iteration # 53 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 805.0 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.8E-13 Ry iteration # 54 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 814.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.4E-13 Ry iteration # 55 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 823.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.0E-13 Ry iteration # 56 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 832.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.3E-12 Ry iteration # 57 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 842.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 9.6E-13 Ry iteration # 58 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 851.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.4E-13 Ry iteration # 59 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 860.2 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.6E-13 Ry iteration # 60 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 869.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 4.5E-13 Ry iteration # 61 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 878.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.8E-13 Ry iteration # 62 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 887.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.8E-13 Ry iteration # 63 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 896.6 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.3E-13 Ry iteration # 64 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 905.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.9E-14 Ry iteration # 65 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 914.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.4E-14 Ry iteration # 66 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 924.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.5E-14 Ry iteration # 67 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 933.5 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.6E-13 Ry iteration # 68 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 943.0 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.9E-13 Ry iteration # 69 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 951.9 secs total energy = -2169.01980653 Ry estimated scf accuracy < 4.8E-13 Ry iteration # 70 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 961.0 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.6E-13 Ry iteration # 71 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 970.1 secs total energy = -2169.01980653 Ry estimated scf accuracy < 9.5E-14 Ry iteration # 72 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 979.2 secs total energy = -2169.01980653 Ry estimated scf accuracy < 8.8E-14 Ry iteration # 73 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 988.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.1E-14 Ry iteration # 74 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 997.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.8E-14 Ry iteration # 75 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1007.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.2E-13 Ry iteration # 76 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1016.9 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.8E-13 Ry iteration # 77 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1026.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.2E-13 Ry iteration # 78 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1035.5 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.5E-13 Ry iteration # 79 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 1044.9 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.1E-13 Ry iteration # 80 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1054.0 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.0E-13 Ry iteration # 81 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1062.9 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.0E-13 Ry iteration # 82 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1072.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.6E-13 Ry iteration # 83 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1081.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.2E-13 Ry iteration # 84 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1090.7 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.9E-13 Ry iteration # 85 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1100.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 5.8E-14 Ry iteration # 86 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.2 total cpu time spent up to now is 1109.6 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.4E-14 Ry iteration # 87 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 1118.9 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.6E-14 Ry iteration # 88 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 1128.3 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.2E-14 Ry iteration # 89 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1137.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 5.6E-14 Ry iteration # 90 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 total cpu time spent up to now is 1147.0 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.3E-13 Ry iteration # 91 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1156.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 2.9E-13 Ry iteration # 92 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 1165.8 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.2E-13 Ry iteration # 93 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 total cpu time spent up to now is 1175.2 secs total energy = -2169.01980653 Ry estimated scf accuracy < 5.7E-14 Ry iteration # 94 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.8 total cpu time spent up to now is 1184.6 secs total energy = -2169.01980653 Ry estimated scf accuracy < 1.3E-14 Ry iteration # 95 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 2.0 total cpu time spent up to now is 1194.2 secs total energy = -2169.01980653 Ry estimated scf accuracy < 6.4E-14 Ry iteration # 96 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.5 total cpu time spent up to now is 1203.4 secs total energy = -2169.01980653 Ry estimated scf accuracy < 3.8E-14 Ry iteration # 97 ecut= 70.00 Ry beta= 0.30 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 total cpu time spent up to now is 1212.0 secs End of self-consistent calculation --- enter write_ns --- LDA+U parameters: U( 1) = 8.79030000 atom 1 Tr[ns(na)] = 6.45146 eigenvalues: 0.124 0.134 0.988 0.990 0.991 eigenvectors: 0.021 0.279 0.038 0.306 0.355 0.180 0.551 0.124 0.005 0.139 0.113 0.096 0.565 0.030 0.196 0.659 0.041 0.252 0.048 0.000 0.026 0.033 0.021 0.610 0.310 occupations: 0.732 -0.282 0.183 -0.194 0.061 -0.282 0.361 0.073 0.170 0.175 0.183 0.073 0.809 0.289 -0.002 -0.194 0.170 0.289 0.384 -0.082 0.061 0.175 -0.002 -0.082 0.939 atom 2 Tr[ns(na)] = 6.45146 eigenvalues: 0.124 0.134 0.988 0.990 0.991 eigenvectors: 0.021 0.279 0.038 0.306 0.355 0.180 0.551 0.124 0.005 0.139 0.113 0.096 0.565 0.030 0.196 0.659 0.041 0.252 0.048 0.000 0.026 0.033 0.021 0.610 0.310 occupations: 0.732 -0.282 0.183 -0.194 0.061 -0.282 0.361 0.073 0.170 0.175 0.183 0.073 0.809 0.289 -0.002 -0.194 0.170 0.289 0.384 -0.082 0.061 0.175 -0.002 -0.082 0.939 atom 3 Tr[ns(na)] = 6.45146 eigenvalues: 0.124 0.134 0.988 0.990 0.991 eigenvectors: 0.021 0.279 0.038 0.306 0.355 0.180 0.551 0.124 0.005 0.139 0.113 0.096 0.565 0.030 0.196 0.659 0.041 0.252 0.048 0.000 0.026 0.033 0.021 0.610 0.310 occupations: 0.732 -0.282 -0.183 -0.194 -0.061 -0.282 0.361 -0.073 0.170 -0.175 -0.183 -0.073 0.809 -0.289 -0.002 -0.194 0.170 -0.289 0.384 0.082 -0.061 -0.175 -0.002 0.082 0.939 atom 4 Tr[ns(na)] = 6.45146 eigenvalues: 0.124 0.134 0.988 0.990 0.991 eigenvectors: 0.021 0.279 0.038 0.306 0.355 0.180 0.551 0.124 0.005 0.139 0.113 0.096 0.565 0.030 0.196 0.659 0.041 0.252 0.048 0.000 0.026 0.033 0.021 0.610 0.310 occupations: 0.732 -0.282 -0.183 -0.194 -0.061 -0.282 0.361 -0.073 0.170 -0.175 -0.183 -0.073 0.809 -0.289 -0.002 -0.194 0.170 -0.289 0.384 0.082 -0.061 -0.175 -0.002 0.082 0.939 N of occupied +U levels = 25.805837 --- exit write_ns --- k = 0.0000 0.0000 0.0000 ( 40915 PWs) bands (ev): -82.2374 -82.2374 -82.2374 -82.2374 -48.3464 -48.3464 -48.3464 -48.3464 -48.3289 -48.3289 -48.3289 -48.3289 -48.3267 -48.3267 -48.3267 -48.3267 -20.5997 -20.5884 -20.5601 -20.5544 -17.1302 -17.1175 -17.0681 -17.0241 -16.9646 -16.9536 -16.8144 -16.7821 -16.7662 -16.7647 -16.7141 -16.7137 -16.6669 -16.6537 -16.6260 -16.6136 -16.4903 -16.4025 -16.4020 -16.3846 -16.3607 -16.3228 -16.2901 -16.2651 -16.2593 -16.2162 -16.2088 -16.1794 -6.9018 -6.7302 -6.6973 -6.6850 -5.4658 -5.3179 -5.2147 -5.1874 -5.1757 -5.1524 -5.1111 -5.0988 -5.0194 -5.0048 -4.9983 -4.9667 -4.7531 -4.6683 -4.6139 -4.5933 -4.3349 -4.2460 -4.1615 -4.1032 -3.8047 -3.7500 -3.5604 -3.4112 -3.3659 -3.3554 -3.3269 -3.1239 -2.8546 -2.7912 -2.5947 -2.4707 -2.2258 -2.2222 -2.1345 -2.1136 -2.0725 -1.9958 -1.9662 -1.8579 -1.8110 -1.7555 -1.7087 -1.6181 -1.2547 -1.1067 -1.0395 -0.9882 -0.8277 -0.8227 -0.8120 -0.8106 -0.7339 -0.7313 -0.6518 -0.6139 -0.5351 -0.5049 -0.3908 -0.3653 -0.3546 -0.3198 -0.3147 -0.2388 -0.1582 -0.1429 -0.1315 -0.1257 -0.0191 -0.0128 0.0697 0.0824 0.1471 0.2498 0.3418 0.4148 0.6357 0.7059 0.7325 0.8152 0.8809 0.9055 0.9994 1.0571 1.0993 1.0997 1.2312 1.2444 1.3130 1.3271 1.3466 1.4012 1.4849 1.5280 1.5546 1.5884 1.6217 1.6465 1.6491 1.6523 1.7274 1.7478 1.7751 1.8490 k = 0.0000 0.0000-0.6681 ( 40908 PWs) bands (ev): -82.2374 -82.2374 -82.2374 -82.2374 -48.3464 -48.3464 -48.3464 -48.3464 -48.3289 -48.3289 -48.3289 -48.3289 -48.3267 -48.3267 -48.3267 -48.3267 -20.5796 -20.5796 -20.5575 -20.5575 -17.1114 -17.1114 -17.0764 -17.0764 -16.9619 -16.9619 -16.8716 -16.8716 -16.8138 -16.8138 -16.6867 -16.6867 -16.6544 -16.6544 -16.5658 -16.5658 -16.4879 -16.4879 -16.4048 -16.4048 -16.3625 -16.3625 -16.2830 -16.2830 -16.2013 -16.2013 -16.1228 -16.1228 -6.9003 -6.9003 -6.6619 -6.6619 -5.4222 -5.4222 -5.3006 -5.3006 -5.1722 -5.1722 -4.9447 -4.9447 -4.8545 -4.8545 -4.7820 -4.7820 -4.7023 -4.7023 -4.5282 -4.5282 -4.3272 -4.3272 -3.9585 -3.9585 -3.8154 -3.8154 -3.7080 -3.7080 -3.4917 -3.4917 -3.1592 -3.1592 -2.8538 -2.8538 -2.7553 -2.7553 -2.1816 -2.1816 -2.0871 -2.0871 -1.8727 -1.8727 -1.7867 -1.7867 -1.6619 -1.6619 -1.6067 -1.6067 -1.4203 -1.4203 -1.0496 -1.0496 -0.9486 -0.9486 -0.8706 -0.8706 -0.7405 -0.7405 -0.5890 -0.5890 -0.4304 -0.4304 -0.4100 -0.4100 -0.3973 -0.3973 -0.2884 -0.2884 -0.2019 -0.2019 -0.0680 -0.0680 0.0829 0.0829 0.0952 0.0952 0.1530 0.1530 0.1702 0.1702 0.4772 0.4772 0.5514 0.5514 0.9506 0.9506 1.0693 1.0693 1.1296 1.1296 1.2663 1.2663 1.2810 1.2810 1.4194 1.4194 1.5477 1.5477 1.5689 1.5689 1.6085 1.6085 1.6993 1.6993 1.7384 1.7384 1.7921 1.7921 k =-0.5000 0.0000-0.6810 ( 40948 PWs) bands (ev): -82.2374 -82.2374 -82.2374 -82.2374 -48.3464 -48.3464 -48.3464 -48.3464 -48.3289 -48.3289 -48.3289 -48.3289 -48.3267 -48.3267 -48.3267 -48.3267 -20.5802 -20.5775 -20.5581 -20.5558 -17.1046 -17.0767 -17.0588 -17.0154 -17.0109 -17.0105 -16.9880 -16.8982 -16.8677 -16.8386 -16.6942 -16.6407 -16.6284 -16.6094 -16.5800 -16.5710 -16.4253 -16.4190 -16.4165 -16.3760 -16.3577 -16.3359 -16.3202 -16.2951 -16.2186 -16.1907 -16.1356 -16.1123 -6.9384 -6.8771 -6.8685 -6.7234 -5.4467 -5.4398 -5.3852 -5.2796 -5.1838 -5.1380 -4.9271 -4.9020 -4.8538 -4.8342 -4.8025 -4.7678 -4.6517 -4.5730 -4.5146 -4.4878 -4.2511 -4.2275 -4.0865 -4.0068 -3.7499 -3.7122 -3.6397 -3.5896 -3.5266 -3.4050 -3.3448 -3.2208 -2.7680 -2.6444 -2.6101 -2.5205 -2.2119 -2.1889 -2.1294 -2.1272 -1.9864 -1.7942 -1.7910 -1.7805 -1.7798 -1.7667 -1.6495 -1.6034 -1.4709 -1.4053 -1.2225 -1.0359 -0.9621 -0.9343 -0.8721 -0.8546 -0.8432 -0.7800 -0.7615 -0.6445 -0.5829 -0.4910 -0.4553 -0.4440 -0.3811 -0.3720 -0.2961 -0.2546 -0.1902 -0.1879 -0.0395 -0.0294 -0.0207 0.0293 0.0969 0.1551 0.1943 0.2178 0.2611 0.2882 0.4985 0.5368 0.5459 0.6369 0.8526 0.9002 0.9056 1.0165 1.1552 1.2026 1.2043 1.2092 1.2646 1.3586 1.3662 1.4463 1.4881 1.5209 1.5593 1.6180 1.6545 1.6600 1.6767 1.7343 1.7707 1.7721 1.7960 1.8116 k =-0.5000 0.0000-1.3491 ( 40982 PWs) bands (ev): -82.2374 -82.2374 -82.2374 -82.2374 -48.3464 -48.3464 -48.3464 -48.3464 -48.3289 -48.3289 -48.3289 -48.3289 -48.3267 -48.3267 -48.3267 -48.3267 -20.5886 -20.5886 -20.5615 -20.5615 -17.1558 -17.1558 -17.0824 -17.0824 -16.9395 -16.9395 -16.7872 -16.7872 -16.7615 -16.7615 -16.6923 -16.6923 -16.6383 -16.6383 -16.6163 -16.6163 -16.4483 -16.4483 -16.4290 -16.4290 -16.3262 -16.3262 -16.2831 -16.2831 -16.2500 -16.2500 -16.1620 -16.1620 -6.9898 -6.9898 -6.6240 -6.6240 -5.3882 -5.3882 -5.2915 -5.2915 -5.1434 -5.1434 -5.1338 -5.1338 -4.9703 -4.9703 -4.9185 -4.9185 -4.8283 -4.8283 -4.5239 -4.5239 -4.2059 -4.2059 -3.8289 -3.8289 -3.7361 -3.7361 -3.7093 -3.7093 -3.3742 -3.3742 -3.2721 -3.2721 -2.6554 -2.6554 -2.4072 -2.4072 -2.1781 -2.1781 -2.1436 -2.1436 -2.1124 -2.1124 -1.8876 -1.8876 -1.8064 -1.8064 -1.6656 -1.6656 -1.2845 -1.2845 -1.0866 -1.0866 -0.9187 -0.9187 -0.7488 -0.7488 -0.7234 -0.7234 -0.6360 -0.6360 -0.4969 -0.4969 -0.4552 -0.4552 -0.3631 -0.3631 -0.2884 -0.2884 -0.2020 -0.2020 -0.0854 -0.0854 -0.0793 -0.0793 0.0778 0.0778 0.1810 0.1810 0.4341 0.4341 0.7161 0.7161 0.7287 0.7287 0.9433 0.9433 1.0354 1.0354 1.0626 1.0626 1.1673 1.1673 1.2426 1.2426 1.4384 1.4384 1.5021 1.5021 1.5714 1.5714 1.5870 1.5870 1.6764 1.6764 1.7528 1.7528 1.8451 1.8451 highest occupied level (ev): 1.8490 ! total energy = -2169.01980653 Ry estimated scf accuracy < 3.0E-15 Ry The total energy is the sum of the following terms: one-electron contribution = -1571.36447654 Ry hartree contribution = 916.22379416 Ry xc contribution = -409.13940270 Ry ewald contribution = -1104.98133644 Ry Dispersion Correction = -0.41867901 Ry Hubbard energy = 0.66029400 Ry convergence has been achieved in 97 iterations Writing output data file /work3/isis/scarf906/rozenite/phonon/PBE_U_restart1/FS4H.save/ init_run : 37.74s CPU 38.09s WALL ( 1 calls) electrons : 1114.67s CPU 1173.57s WALL ( 1 calls) Called by init_run: wfcinit : 3.96s CPU 4.06s WALL ( 1 calls) potinit : 12.66s CPU 12.76s WALL ( 1 calls) hinit0 : 19.74s CPU 19.77s WALL ( 1 calls) Called by electrons: c_bands : 721.55s CPU 738.95s WALL ( 97 calls) sum_band : 168.17s CPU 189.16s WALL ( 97 calls) v_of_rho : 115.37s CPU 125.17s WALL ( 98 calls) newd : 59.48s CPU 67.71s WALL ( 98 calls) mix_rho : 36.96s CPU 39.06s WALL ( 97 calls) Called by c_bands: init_us_2 : 5.35s CPU 5.40s WALL ( 196 calls) cegterg : 679.16s CPU 696.48s WALL ( 97 calls) Called by *egterg: cdiaghg : 16.00s CPU 16.58s WALL ( 470 calls) h_psi : 400.75s CPU 416.22s WALL ( 471 calls) s_psi : 83.80s CPU 83.90s WALL ( 472 calls) g_psi : 0.66s CPU 0.66s WALL ( 373 calls) Called by h_psi: h_psi:calbec : 86.38s CPU 86.70s WALL ( 471 calls) vloc_psi : 219.34s CPU 233.77s WALL ( 471 calls) add_vuspsi : 83.67s CPU 83.77s WALL ( 471 calls) vhpsi : 10.10s CPU 10.13s WALL ( 471 calls) General routines calbec : 122.33s CPU 122.81s WALL ( 1137 calls) fft : 99.87s CPU 105.57s WALL ( 1272 calls) ffts : 13.37s CPU 14.70s WALL ( 2501 calls) fftw : 233.99s CPU 251.08s WALL ( 103572 calls) interpolate : 9.72s CPU 10.11s WALL ( 98 calls) Parallel routines fft_scatt_xy : 46.30s CPU 46.63s WALL ( 107345 calls) fft_scatt_yz : 125.30s CPU 145.32s WALL ( 107345 calls) Hubbard U routines new_ns : 1.27s CPU 1.28s WALL ( 97 calls) new_ns : 1.27s CPU 1.28s WALL ( 97 calls) vhpsi : 10.10s CPU 10.13s WALL ( 471 calls) PWSCF : 19m12.79s CPU 20m14.38s WALL This run was terminated on: 14:58:43 1Nov2021 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=