Program PWSCF v.6.4.1 starts on 23Sep2020 at 2:52:40 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 112 processor cores Number of MPI processes: 112 Threads/MPI process: 1 MPI processes distributed on 4 nodes R & G space division: proc/nbgrp/npool/nimage = 112 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Warning: card &CELL ignored Warning: card CELL_DYNAMICS = BFGS ignored Warning: card CELL_FACTOR = 2.0D0 ignored Warning: card / ignored 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Using LIBXC version = 4 3 4 Any further DFT definition will be discarded Please, verify this is what you really want 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: 7* 7 procs) Message from routine setup: DEPRECATED: symmetry with ibrav=0, use correct ibrav instead Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 420 420 105 60236 60236 7523 Max 421 421 106 60240 60240 7530 Sum 47101 47101 11761 6746651 6746651 843077 bravais-lattice index = 0 lattice parameter (alat) = 27.8689 a.u. unit-cell volume = 15305.3879 (a.u.)^3 number of atoms/cell = 114 number of atomic types = 4 number of electrons = 484.00 number of Kohn-Sham states= 290 kinetic-energy cutoff = 220.0000 Ry charge density cutoff = 880.0000 Ry convergence threshold = 1.0E-10 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Using LIBXC version = 4 3 4 celldm(1)= 27.868910 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 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816495 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408249 ) b(2) = ( 0.000000 1.154701 -0.408249 ) b(3) = ( 0.000000 0.000000 1.224747 ) PseudoPot. # 1 for C read from file: ~/pseudo/2.espresso/SG15-oncv-3.2.3/C_ONCV_PBE-1.0.UPF MD5 check sum: Not computed, couldn't open file Pseudo is Norm-conserving, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1248 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 2 for H read from file: ~/pseudo/2.espresso/SG15-oncv-3.2.3/H_ONCV_PBE-1.0.UPF MD5 check sum: Not computed, couldn't open file Pseudo is Norm-conserving, Zval = 1.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1166 points, 2 beta functions with: l(1) = 0 l(2) = 0 PseudoPot. # 3 for O read from file: ~/pseudo/2.espresso/SG15-oncv-3.2.3/O_ONCV_PBE-1.0.UPF MD5 check sum: Not computed, couldn't open file Pseudo is Norm-conserving, Zval = 6.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 936 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 PseudoPot. # 4 for Zr read from file: ~/pseudo/2.espresso/SG15-oncv-3.2.3/Zr_ONCV_PBE-1.0.UPF MD5 check sum: Not computed, couldn't open file Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1622 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 atomic species valence mass pseudopotential C 4.00 12.01100 C ( 1.00) H 1.00 1.00794 H ( 1.00) O 6.00 15.99940 O ( 1.00) Zr 12.00 91.22400 Zr( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. 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 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 1.2122278 0.2904349 0.4840523 ) 2 H tau( 2) = ( 0.7724557 0.8554231 0.3449494 ) 3 H tau( 3) = ( 1.2275444 0.6103629 0.6915149 ) 4 H tau( 4) = ( 0.7877714 0.5531804 0.1124732 ) 5 H tau( 5) = ( 1.0851826 0.7732306 0.1124732 ) 6 H tau( 6) = ( 0.9148176 0.3637848 0.6915149 ) 7 H tau( 7) = ( 1.3545903 0.6353731 0.3449494 ) 8 H tau( 8) = ( 0.6454101 0.5370133 0.4840523 ) 9 H tau( 9) = ( 0.8576381 0.7579032 0.6915149 ) 10 H tau( 10) = ( 1.1270461 0.4056398 0.1124732 ) 11 H tau( 11) = ( 1.1423621 0.9046026 0.4840523 ) 12 H tau( 12) = ( 0.8729541 0.2412547 0.3449494 ) 13 H tau( 13) = ( 0.8576379 0.9046026 0.4840523 ) 14 H tau( 14) = ( 1.1270460 0.2412547 0.3449494 ) 15 H tau( 15) = ( 1.1423619 0.7579032 0.6915149 ) 16 H tau( 16) = ( 0.8729540 0.4056398 0.1124732 ) 17 H tau( 17) = ( 1.2122287 0.5531804 0.1124732 ) 18 H tau( 18) = ( 0.7724556 0.6103629 0.6915149 ) 19 H tau( 19) = ( 1.2275444 0.8554231 0.3449494 ) 20 H tau( 20) = ( 0.7877722 0.2904349 0.4840523 ) 21 H tau( 21) = ( 1.0851825 0.3637848 0.6915149 ) 22 H tau( 22) = ( 0.9148174 0.7732306 0.1124732 ) 23 H tau( 23) = ( 1.3545899 0.5370133 0.4840523 ) 24 H tau( 24) = ( 0.6454097 0.6353731 0.3449494 ) 25 H tau( 25) = ( 0.1886489 0.1089165 0.0770146 ) 26 H tau( 26) = ( 0.5000005 0.2886754 0.5854475 ) 27 H tau( 27) = ( 0.5000005 0.6481933 0.0770146 ) 28 H tau( 28) = ( 0.8113521 0.1089165 0.0770146 ) 29 C tau( 29) = ( 1.2247052 0.2246159 0.4529888 ) 30 C tau( 30) = ( 0.7598171 0.9211487 0.3761444 ) 31 C tau( 31) = ( 1.2401817 0.6616817 0.7430840 ) 32 C tau( 32) = ( 0.7752942 0.5019537 0.0607727 ) 33 C tau( 33) = ( 1.0470571 0.8096486 0.0607727 ) 34 C tau( 34) = ( 0.9529418 0.3271802 0.7430840 ) 35 C tau( 35) = ( 1.4178291 0.6134546 0.3761444 ) 36 C tau( 36) = ( 0.5821700 0.5591162 0.4529888 ) 37 C tau( 37) = ( 0.8068750 0.7431880 0.7430840 ) 38 C tau( 38) = ( 1.1776472 0.4204476 0.0607727 ) 39 C tau( 39) = ( 1.1931234 0.9483179 0.4529888 ) 40 C tau( 40) = ( 0.8223522 0.1974466 0.3761444 ) 41 C tau( 41) = ( 0.8068756 0.9483179 0.4529888 ) 42 C tau( 42) = ( 1.1776468 0.1974466 0.3761444 ) 43 C tau( 43) = ( 1.1931240 0.7431880 0.7430840 ) 44 C tau( 44) = ( 0.8223518 0.4204476 0.0607727 ) 45 C tau( 45) = ( 1.2247048 0.5019537 0.0607727 ) 46 C tau( 46) = ( 0.7598173 0.6616817 0.7430840 ) 47 C tau( 47) = ( 1.2401819 0.9211487 0.3761444 ) 48 C tau( 48) = ( 0.7752938 0.2246159 0.4529888 ) 49 C tau( 49) = ( 1.0470572 0.3271802 0.7430840 ) 50 C tau( 50) = ( 0.9529419 0.8096486 0.0607727 ) 51 C tau( 51) = ( 1.4178290 0.5591162 0.4529888 ) 52 C tau( 52) = ( 0.5821699 0.6134546 0.3761444 ) 53 C tau( 53) = ( 1.6474261 0.9511419 0.2521768 ) 54 C tau( 54) = ( 1.8432415 1.0641960 0.5719401 ) 55 C tau( 55) = ( 1.1567595 0.8939619 0.8126846 ) 56 C tau( 56) = ( 1.3525735 0.5548021 0.8126846 ) 57 C tau( 57) = ( 1.3041859 1.1493121 0.8126846 ) 58 C tau( 58) = ( 1.6958140 1.1493121 0.8126846 ) 59 C tau( 59) = ( 1.5000000 0.4696842 0.5719401 ) 60 C tau( 60) = ( 1.5000000 0.6957923 0.2521768 ) 61 C tau( 61) = ( 1.6474265 0.5548021 0.8126846 ) 62 C tau( 62) = ( 1.8432405 0.8939619 0.8126846 ) 63 C tau( 63) = ( 1.3525738 0.9511419 0.2521768 ) 64 C tau( 64) = ( 1.1567584 1.0641960 0.5719401 ) 65 C tau( 65) = ( 1.7900858 1.0335065 0.4913706 ) 66 C tau( 66) = ( 1.6954918 0.9788926 0.3369019 ) 67 C tau( 67) = ( 1.3045081 0.6439318 0.8106062 ) 68 C tau( 68) = ( 1.2099153 0.8077713 0.8106062 ) 69 C tau( 69) = ( 1.5945928 1.1463731 0.8106062 ) 70 C tau( 70) = ( 1.4054072 1.1463731 0.8106062 ) 71 C tau( 71) = ( 1.5000000 0.6402909 0.3369019 ) 72 C tau( 72) = ( 1.5000000 0.5310631 0.4913706 ) 73 C tau( 73) = ( 1.7900846 0.8077713 0.8106062 ) 74 C tau( 74) = ( 1.6954919 0.6439318 0.8106062 ) 75 C tau( 75) = ( 1.2099141 1.0335065 0.4913706 ) 76 C tau( 76) = ( 1.3045082 0.9788926 0.3369019 ) 77 O tau( 77) = ( 1.3262870 0.2769961 0.6029692 ) 78 O tau( 78) = ( 0.6676036 0.8741766 0.2185179 ) 79 O tau( 79) = ( 1.3323974 0.4974123 0.7513422 ) 80 O tau( 80) = ( 0.6737151 0.6608158 0.0601642 ) 81 O tau( 81) = ( 1.2354262 0.8181894 0.0601642 ) 82 O tau( 82) = ( 0.7645730 0.3294547 0.7513422 ) 83 O tau( 83) = ( 1.4232578 0.7168017 0.2185179 ) 84 O tau( 84) = ( 0.5767427 0.4449553 0.6029692 ) 85 O tau( 85) = ( 0.9030306 0.9051839 0.7513422 ) 86 O tau( 86) = ( 1.0908602 0.2530465 0.0601642 ) 87 O tau( 87) = ( 1.0969718 1.0101002 0.6029692 ) 88 O tau( 88) = ( 0.9091395 0.1410725 0.2185179 ) 89 O tau( 89) = ( 0.9030292 1.0101002 0.6029692 ) 90 O tau( 90) = ( 1.0908604 0.1410725 0.2185179 ) 91 O tau( 91) = ( 1.0969703 0.9051839 0.7513422 ) 92 O tau( 92) = ( 0.9091408 0.2530465 0.0601642 ) 93 O tau( 93) = ( 1.3262859 0.6608158 0.0601642 ) 94 O tau( 94) = ( 0.6676026 0.4974123 0.7513422 ) 95 O tau( 95) = ( 1.3323974 0.8741766 0.2185179 ) 96 O tau( 96) = ( 0.6737139 0.2769961 0.6029692 ) 97 O tau( 97) = ( 1.2354270 0.3294547 0.7513422 ) 98 O tau( 98) = ( 0.7645748 0.8181894 0.0601642 ) 99 O tau( 99) = ( 1.4232583 0.4449553 0.6029692 ) 100 O tau( 100) = ( 0.5767432 0.7168017 0.2185179 ) 101 O tau( 101) = ( 0.1349389 0.0779070 0.0550896 ) 102 O tau( 102) = ( 0.5000000 0.2886751 0.6512283 ) 103 O tau( 103) = ( 0.5000000 0.7102113 0.0550896 ) 104 O tau( 104) = ( 0.8650611 0.0779070 0.0550896 ) 105 O tau( 105) = ( 1.9006150 1.0973206 0.7759216 ) 106 O tau( 106) = ( 1.4999995 0.8660251 0.1217229 ) 107 O tau( 107) = ( 1.4999995 0.4034341 0.7759216 ) 108 O tau( 108) = ( 1.0993839 1.0973206 0.7759216 ) 109 Zr tau( 109) = ( 1.0000000 1.0164074 0.7187079 ) 110 Zr tau( 110) = ( 1.0000000 0.1382934 0.0977879 ) 111 Zr tau( 111) = ( 1.3802346 0.3578217 0.7187079 ) 112 Zr tau( 112) = ( 0.6197656 0.7968787 0.0977879 ) 113 Zr tau( 113) = ( 1.3802344 0.7968787 0.0977879 ) 114 Zr tau( 114) = ( 0.6197654 0.3578217 0.7187079 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 H tau( 1) = ( 0.8469313 0.1377515 0.5928415 ) 2 H tau( 2) = ( 0.1377517 0.8469323 0.4224756 ) 3 H tau( 3) = ( 0.5928411 0.4224761 0.8469305 ) 4 H tau( 4) = ( 0.4224755 0.5928406 0.1377512 ) 5 H tau( 5) = ( 0.5928406 0.8469327 0.1377512 ) 6 H tau( 6) = ( 0.4224761 0.1377523 0.8469305 ) 7 H tau( 7) = ( 0.8469323 0.5928404 0.4224756 ) 8 H tau( 8) = ( 0.1377515 0.4224757 0.5928415 ) 9 H tau( 9) = ( 0.1377523 0.5928411 0.8469305 ) 10 H tau( 10) = ( 0.8469327 0.4224755 0.1377512 ) 11 H tau( 11) = ( 0.4224757 0.8469313 0.5928415 ) 12 H tau( 12) = ( 0.5928404 0.1377517 0.4224756 ) 13 H tau( 13) = ( 0.1377515 0.8469313 0.5928415 ) 14 H tau( 14) = ( 0.8469323 0.1377517 0.4224756 ) 15 H tau( 15) = ( 0.4224761 0.5928411 0.8469305 ) 16 H tau( 16) = ( 0.5928406 0.4224755 0.1377512 ) 17 H tau( 17) = ( 0.8469327 0.5928406 0.1377512 ) 18 H tau( 18) = ( 0.1377523 0.4224761 0.8469305 ) 19 H tau( 19) = ( 0.5928404 0.8469323 0.4224756 ) 20 H tau( 20) = ( 0.4224757 0.1377515 0.5928415 ) 21 H tau( 21) = ( 0.5928411 0.1377523 0.8469305 ) 22 H tau( 22) = ( 0.4224755 0.8469327 0.1377512 ) 23 H tau( 23) = ( 0.8469313 0.4224757 0.5928415 ) 24 H tau( 24) = ( 0.1377517 0.5928404 0.4224756 ) 25 H tau( 25) = ( 0.0943248 0.0943248 0.0943234 ) 26 H tau( 26) = ( 0.0943254 0.0943254 0.7170248 ) 27 H tau( 27) = ( 0.0943248 0.7170280 0.0943234 ) 28 H tau( 28) = ( 0.7170280 0.0943248 0.0943234 ) 29 C tau( 29) = ( 0.9100910 0.0744319 0.5547965 ) 30 C tau( 30) = ( 0.0744311 0.9100904 0.4606816 ) 31 C tau( 31) = ( 0.5547964 0.4606810 0.9100896 ) 32 C tau( 32) = ( 0.4606807 0.5547959 0.0744312 ) 33 C tau( 33) = ( 0.5547959 0.9100913 0.0744312 ) 34 C tau( 34) = ( 0.4606810 0.0744320 0.9100896 ) 35 C tau( 35) = ( 0.9100904 0.5547959 0.4606816 ) 36 C tau( 36) = ( 0.0744319 0.4606796 0.5547965 ) 37 C tau( 37) = ( 0.0744320 0.5547964 0.9100896 ) 38 C tau( 38) = ( 0.9100913 0.4606807 0.0744312 ) 39 C tau( 39) = ( 0.4606796 0.9100910 0.5547965 ) 40 C tau( 40) = ( 0.5547959 0.0744311 0.4606816 ) 41 C tau( 41) = ( 0.0744319 0.9100910 0.5547965 ) 42 C tau( 42) = ( 0.9100904 0.0744311 0.4606816 ) 43 C tau( 43) = ( 0.4606810 0.5547964 0.9100896 ) 44 C tau( 44) = ( 0.5547959 0.4606807 0.0744312 ) 45 C tau( 45) = ( 0.9100913 0.5547959 0.0744312 ) 46 C tau( 46) = ( 0.0744320 0.4606810 0.9100896 ) 47 C tau( 47) = ( 0.5547959 0.9100904 0.4606816 ) 48 C tau( 48) = ( 0.4606796 0.0744319 0.5547965 ) 49 C tau( 49) = ( 0.5547964 0.0744320 0.9100896 ) 50 C tau( 50) = ( 0.4606807 0.9100913 0.0744312 ) 51 C tau( 51) = ( 0.9100910 0.4606796 0.5547965 ) 52 C tau( 52) = ( 0.0744311 0.5547959 0.4606816 ) 53 C tau( 53) = ( 0.9953332 0.9953332 0.3088527 ) 54 C tau( 54) = ( 0.9953338 0.9953338 0.7004816 ) 55 C tau( 55) = ( 0.3088527 0.7004808 0.9953327 ) 56 C tau( 56) = ( 0.7004808 0.3088527 0.9953327 ) 57 C tau( 57) = ( 0.3088527 0.9953337 0.9953327 ) 58 C tau( 58) = ( 0.7004808 0.9953337 0.9953327 ) 59 C tau( 59) = ( 0.9953338 0.3088507 0.7004816 ) 60 C tau( 60) = ( 0.9953332 0.7004809 0.3088527 ) 61 C tau( 61) = ( 0.9953337 0.3088527 0.9953327 ) 62 C tau( 62) = ( 0.9953337 0.7004808 0.9953327 ) 63 C tau( 63) = ( 0.7004809 0.9953332 0.3088527 ) 64 C tau( 64) = ( 0.3088507 0.9953338 0.7004816 ) 65 C tau( 65) = ( 0.9927891 0.9927891 0.6018045 ) 66 C tau( 66) = ( 0.9927880 0.9927880 0.4126195 ) 67 C tau( 67) = ( 0.6018049 0.4126193 0.9927871 ) 68 C tau( 68) = ( 0.4126193 0.6018049 0.9927871 ) 69 C tau( 69) = ( 0.6018049 0.9927886 0.9927871 ) 70 C tau( 70) = ( 0.4126193 0.9927886 0.9927871 ) 71 C tau( 71) = ( 0.9927880 0.6018045 0.4126195 ) 72 C tau( 72) = ( 0.9927891 0.4126174 0.6018045 ) 73 C tau( 73) = ( 0.9927886 0.6018049 0.9927871 ) 74 C tau( 74) = ( 0.9927886 0.4126193 0.9927871 ) 75 C tau( 75) = ( 0.4126174 0.9927891 0.6018045 ) 76 C tau( 76) = ( 0.6018045 0.9927880 0.4126195 ) 77 O tau( 77) = ( 0.9202018 0.0736861 0.7384845 ) 78 O tau( 78) = ( 0.0736878 0.9202025 0.2676291 ) 79 O tau( 79) = ( 0.7384817 0.2676276 0.9202039 ) 80 O tau( 80) = ( 0.2676309 0.7384824 0.0736859 ) 81 O tau( 81) = ( 0.7384824 0.9202018 0.0736859 ) 82 O tau( 82) = ( 0.2676276 0.0736869 0.9202039 ) 83 O tau( 83) = ( 0.9202025 0.7384816 0.2676291 ) 84 O tau( 84) = ( 0.0736861 0.2676287 0.7384845 ) 85 O tau( 85) = ( 0.0736879 0.7384817 0.9202039 ) 86 O tau( 86) = ( 0.9202018 0.2676309 0.0736859 ) 87 O tau( 87) = ( 0.2676287 0.9202018 0.7384845 ) 88 O tau( 88) = ( 0.7384816 0.0736868 0.2676291 ) 89 O tau( 89) = ( 0.0736861 0.9202018 0.7384845 ) 90 O tau( 90) = ( 0.9202025 0.0736868 0.2676291 ) 91 O tau( 91) = ( 0.2676276 0.7384817 0.9202039 ) 92 O tau( 92) = ( 0.7384824 0.2676309 0.0736859 ) 93 O tau( 93) = ( 0.9202018 0.7384824 0.0736859 ) 94 O tau( 94) = ( 0.0736869 0.2676276 0.9202039 ) 95 O tau( 95) = ( 0.7384816 0.9202025 0.2676291 ) 96 O tau( 96) = ( 0.2676287 0.0736861 0.7384845 ) 97 O tau( 97) = ( 0.7384817 0.0736869 0.9202039 ) 98 O tau( 98) = ( 0.2676309 0.9202018 0.0736859 ) 99 O tau( 99) = ( 0.9202018 0.2676287 0.7384845 ) 100 O tau( 100) = ( 0.0736878 0.7384816 0.2676291 ) 101 O tau( 101) = ( 0.0674690 0.0674690 0.0674708 ) 102 O tau( 102) = ( 0.0674701 0.0674701 0.7975896 ) 103 O tau( 103) = ( 0.0674690 0.7975912 0.0674708 ) 104 O tau( 104) = ( 0.7975912 0.0674690 0.0674708 ) 105 O tau( 105) = ( 0.9503076 0.9503076 0.9503074 ) 106 O tau( 106) = ( 0.9503064 0.9503064 0.1490797 ) 107 O tau( 107) = ( 0.9503076 0.1490764 0.9503074 ) 108 O tau( 108) = ( 0.1490764 0.9503076 0.9503074 ) 109 Zr tau( 109) = ( 0.1197652 0.8802345 0.8802350 ) 110 Zr tau( 110) = ( 0.8802345 0.1197657 0.1197654 ) 111 Zr tau( 111) = ( 0.8802345 0.1197652 0.8802350 ) 112 Zr tau( 112) = ( 0.1197657 0.8802345 0.1197654 ) 113 Zr tau( 113) = ( 0.8802345 0.8802345 0.1197654 ) 114 Zr tau( 114) = ( 0.1197652 0.1197652 0.8802350 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 6746651 G-vectors FFT dimensions: ( 270, 270, 270) Dynamical RAM for wfc: 33.32 MB Dynamical RAM for wfc (w. buffer): 33.32 MB Dynamical RAM for str. fact: 3.68 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 92.38 MB Dynamical RAM for qrad: 42.17 MB Dynamical RAM for rho,v,vnew: 7.76 MB Dynamical RAM for rhoin: 2.59 MB Dynamical RAM for rho*nmix: 14.71 MB Dynamical RAM for G-vectors: 3.91 MB Dynamical RAM for h,s,v(r/c): 1.25 MB Dynamical RAM for : 3.56 MB Dynamical RAM for psi: 133.28 MB Dynamical RAM for hpsi: 133.28 MB Dynamical RAM for wfcinit/wfcrot: 97.57 MB Estimated static dynamical RAM per process > 213.45 MB Estimated max dynamical RAM per process > 484.82 MB Estimated total dynamical RAM > 53.03 GB Initial potential from superposition of free atoms starting charge 483.98331, renormalised to 484.00000 Starting wfcs are 408 randomized atomic wfcs total cpu time spent up to now is 28.3 secs Self-consistent Calculation iteration # 1 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 73.0 secs total energy = -2167.85767846 Ry Harris-Foulkes estimate = -2180.37049438 Ry estimated scf accuracy < 18.08990718 Ry iteration # 2 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 4.0 total cpu time spent up to now is 119.2 secs total energy = -2167.83043809 Ry Harris-Foulkes estimate = -2179.32855904 Ry estimated scf accuracy < 24.47609608 Ry iteration # 3 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.74E-03, avg # of iterations = 4.0 total cpu time spent up to now is 159.6 secs total energy = -2174.02029017 Ry Harris-Foulkes estimate = -2175.48868123 Ry estimated scf accuracy < 3.45596322 Ry iteration # 4 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 7.14E-04, avg # of iterations = 11.0 total cpu time spent up to now is 201.8 secs total energy = -2174.50273591 Ry Harris-Foulkes estimate = -2174.64419542 Ry estimated scf accuracy < 0.32903159 Ry iteration # 5 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 6.80E-05, avg # of iterations = 8.0 total cpu time spent up to now is 245.3 secs total energy = -2174.53873295 Ry Harris-Foulkes estimate = -2174.56457438 Ry estimated scf accuracy < 0.05822001 Ry iteration # 6 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 12.0 total cpu time spent up to now is 291.8 secs total energy = -2174.54949794 Ry Harris-Foulkes estimate = -2174.55383863 Ry estimated scf accuracy < 0.00906441 Ry iteration # 7 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 7.0 total cpu time spent up to now is 334.1 secs total energy = -2174.55152311 Ry Harris-Foulkes estimate = -2174.55170868 Ry estimated scf accuracy < 0.00044814 Ry iteration # 8 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 9.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 374.8 secs total energy = -2174.55161172 Ry Harris-Foulkes estimate = -2174.55165212 Ry estimated scf accuracy < 0.00009166 Ry iteration # 9 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 414.0 secs total energy = -2174.55162799 Ry Harris-Foulkes estimate = -2174.55163257 Ry estimated scf accuracy < 0.00001040 Ry iteration # 10 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 455.1 secs total energy = -2174.55163092 Ry Harris-Foulkes estimate = -2174.55163160 Ry estimated scf accuracy < 0.00000166 Ry iteration # 11 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.44E-10, avg # of iterations = 3.0 total cpu time spent up to now is 494.5 secs total energy = -2174.55163119 Ry Harris-Foulkes estimate = -2174.55163131 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 5.52E-11, avg # of iterations = 3.0 total cpu time spent up to now is 533.4 secs total energy = -2174.55163124 Ry Harris-Foulkes estimate = -2174.55163128 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 3.0 total cpu time spent up to now is 570.9 secs total energy = -2174.55163126 Ry Harris-Foulkes estimate = -2174.55163126 Ry estimated scf accuracy < 9.4E-09 Ry iteration # 14 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.93E-12, avg # of iterations = 3.0 total cpu time spent up to now is 610.0 secs total energy = -2174.55163126 Ry Harris-Foulkes estimate = -2174.55163126 Ry estimated scf accuracy < 1.8E-09 Ry iteration # 15 ecut= 220.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 3.80E-13, avg # of iterations = 3.0 total cpu time spent up to now is 647.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (843077 PWs) bands (ev): -49.3532 -49.3323 -49.3322 -49.3322 -49.3218 -49.3218 -27.8934 -27.7448 -27.7448 -27.7447 -27.5921 -27.5921 -27.5920 -27.4354 -27.4353 -27.4075 -27.4074 -27.4074 -27.3874 -27.3874 -27.3873 -27.3303 -27.3303 -27.3303 -22.6359 -22.5109 -22.5107 -22.5107 -22.5071 -22.5070 -22.4532 -22.4531 -22.4530 -22.4359 -22.4358 -22.4357 -20.3059 -20.3058 -20.3058 -20.2996 -20.2995 -20.2066 -20.2064 -20.2063 -20.1941 -20.1750 -20.1749 -20.1747 -19.9917 -19.8149 -19.8148 -19.8146 -17.6765 -17.5659 -17.5658 -17.5658 -17.1614 -17.1614 -17.1579 -17.1579 -17.1579 -17.1543 -14.7903 -14.7902 -14.7902 -14.7806 -14.7806 -14.7805 -14.2506 -14.2506 -14.2505 -14.2482 -14.2482 -14.2481 -12.0444 -12.0105 -12.0104 -11.9741 -11.9741 -11.9740 -10.7369 -10.7368 -10.7216 -10.7215 -10.7215 -10.7155 -9.9765 -9.9765 -9.9765 -9.7550 -9.7549 -9.7549 -9.3928 -9.3334 -9.3334 -9.3244 -9.3244 -9.3244 -8.6068 -8.5056 -8.5056 -8.5055 -8.2980 -8.2980 -8.2151 -8.2150 -8.2150 -7.9419 -7.9419 -7.9418 -7.7333 -7.7172 -7.7172 -7.7171 -7.5781 -7.5781 -7.5298 -7.5298 -7.5298 -7.5292 -7.5292 -7.5292 -7.2999 -7.2998 -7.2998 -7.1769 -6.9741 -6.8107 -6.8106 -6.8105 -6.6507 -6.6507 -6.5528 -6.5527 -6.5527 -6.4996 -6.4996 -6.4995 -6.4946 -6.4946 -6.4946 -6.4365 -6.4365 -6.4364 -6.4091 -6.4090 -6.4090 -6.3342 -6.3341 -6.3340 -6.0025 -6.0025 -6.0024 -5.9770 -5.9770 -5.9769 -5.7767 -5.7766 -5.3127 -5.2629 -5.2629 -5.2629 -5.0821 -5.0820 -5.0820 -4.8613 -4.8162 -4.8162 -4.7245 -4.7245 -4.7245 -4.6538 -4.6538 -4.5959 -4.5959 -4.5959 -4.2829 -4.0843 -4.0843 -4.0842 -3.9792 -3.9792 -3.9425 -3.9425 -3.9320 -3.9320 -3.9319 -3.9021 -3.4720 -3.4719 -3.4719 -3.3511 -3.3511 -3.3511 -3.1444 -3.1443 -3.1443 -3.0711 -3.0711 -2.9819 -2.9818 -2.9818 -2.9057 -2.8328 -2.8327 -2.8327 -2.8139 -2.8138 -2.8138 -2.8102 -2.8102 -2.6656 -2.6655 -2.6655 -2.5386 -2.5227 -2.5226 -2.5226 -2.4457 -2.4457 -2.4283 -2.4282 -2.4281 -2.3559 -2.2708 -2.2707 -2.2706 -2.2298 -2.2298 -2.2298 -2.1515 -2.1515 -2.1514 -2.1317 -2.1317 -2.1317 -2.0756 -2.0755 -2.0755 -1.8629 -1.8629 -1.8629 1.0859 1.6069 1.6069 1.6070 1.7648 1.7649 2.8287 2.8288 2.9531 2.9531 2.9532 3.0049 3.0049 3.0442 3.0442 3.0442 3.1699 3.2207 3.2684 3.2684 3.2684 3.6099 3.6099 3.6100 3.6615 3.9561 3.9562 3.9562 4.0222 4.0675 4.2491 4.2491 4.2491 4.4752 4.4752 4.4752 4.5834 4.5835 4.5836 4.5837 4.6671 4.6672 4.6921 4.6921 4.6921 4.8353 4.8401 4.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.0194 ev ! total energy = -2174.55163126 Ry Harris-Foulkes estimate = -2174.55163126 Ry estimated scf accuracy < 6.3E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -6810.86133172 Ry hartree contribution = 3522.71678274 Ry xc contribution = -484.00435124 Ry ewald contribution = 1597.59726896 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file uio66.save/ init_run : 26.92s CPU 27.82s WALL ( 1 calls) electrons : 613.97s CPU 619.72s WALL ( 1 calls) Called by init_run: wfcinit : 17.24s CPU 17.42s WALL ( 1 calls) wfcinit:atom : 0.03s CPU 0.05s WALL ( 1 calls) wfcinit:wfcr : 17.04s CPU 17.18s WALL ( 1 calls) potinit : 2.66s CPU 2.67s WALL ( 1 calls) hinit0 : 1.36s CPU 1.38s WALL ( 1 calls) Called by electrons: c_bands : 509.67s CPU 514.56s WALL ( 15 calls) sum_band : 89.23s CPU 89.56s WALL ( 15 calls) v_of_rho : 14.50s CPU 14.61s WALL ( 16 calls) v_h : 0.68s CPU 0.69s WALL ( 16 calls) v_xc : 13.82s CPU 13.92s WALL ( 16 calls) mix_rho : 1.08s CPU 1.13s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.84s CPU 1.92s WALL ( 31 calls) cegterg : 506.01s CPU 510.85s WALL ( 15 calls) Called by sum_band: Called by *egterg: h_psi : 454.33s CPU 457.08s WALL ( 88 calls) g_psi : 0.84s CPU 0.85s WALL ( 72 calls) cdiaghg : 8.12s CPU 8.36s WALL ( 87 calls) cegterg:over : 20.90s CPU 20.95s WALL ( 72 calls) cegterg:upda : 25.28s CPU 26.35s WALL ( 72 calls) cegterg:last : 7.34s CPU 7.37s WALL ( 15 calls) cdiaghg:chol : 0.79s CPU 0.81s WALL ( 87 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 87 calls) cdiaghg:para : 1.23s CPU 1.41s WALL ( 174 calls) Called by h_psi: h_psi:pot : 453.92s CPU 455.65s WALL ( 88 calls) h_psi:calbec : 18.48s CPU 18.55s WALL ( 88 calls) vloc_psi : 416.51s CPU 418.03s WALL ( 88 calls) add_vuspsi : 18.93s CPU 19.07s WALL ( 88 calls) General routines calbec : 18.48s CPU 18.55s WALL ( 88 calls) fft : 6.85s CPU 6.89s WALL ( 159 calls) ffts : 0.56s CPU 0.56s WALL ( 15 calls) fftw : 452.68s CPU 454.02s WALL ( 27924 calls) Parallel routines fft_scatt_xy : 62.22s CPU 62.43s WALL ( 28098 calls) fft_scatt_yz : 286.45s CPU 287.24s WALL ( 28098 calls) PWSCF : 10m43.66s CPU 10m55.94s WALL This run was terminated on: 3: 3:36 23Sep2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=