Program PWSCF v.6.4.1 starts on 23Sep2020 at 5:27:46 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 28 processor cores Number of MPI processes: 28 Threads/MPI process: 1 MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 28 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 Atomic positions and unit cell read from directory: ./temp/uio66.save/ Message from routine readpp: file ./temp/uio66.save/C_ONCV_PBE-1.0.UPF not found Message from routine readpp: file ./temp/uio66.save/H_ONCV_PBE-1.0.UPF not found Message from routine readpp: file ./temp/uio66.save/O_ONCV_PBE-1.0.UPF not found Message from routine readpp: file ./temp/uio66.save/Zr_ONCV_PBE-1.0.UPF not found 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: 3* 3 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 1682 1682 419 240951 240951 30107 Max 1683 1683 421 240954 240954 30111 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= 500 kinetic-energy cutoff = 220.0000 Ry charge density cutoff = 880.0000 Ry 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: 229.80 MB Dynamical RAM for wfc (w. buffer): 229.80 MB Dynamical RAM for str. fact: 14.71 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 369.53 MB Dynamical RAM for qrad: 42.17 MB Dynamical RAM for rho,v,vnew: 27.72 MB Dynamical RAM for G-vectors: 15.63 MB Dynamical RAM for h,s,v(r/c): 20.30 MB Dynamical RAM for : 6.13 MB Dynamical RAM for psi: 919.22 MB Dynamical RAM for hpsi: 919.22 MB Dynamical RAM for wfcinit/wfcrot: 465.34 MB Estimated static dynamical RAM per process > 745.74 MB Estimated max dynamical RAM per process > 2.55 GB Estimated total dynamical RAM > 71.38 GB The potential is recalculated from file : ./temp/uio66.save/charge-density negative rho (up, down): 6.263E+01 0.000E+00 Starting wfcs are 408 randomized atomic wfcs + 92 random wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1638.7 secs ethr = 2.07E-12, avg # of iterations = 43.0 total cpu time spent up to now is 1638.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 (843077 PWs) bands (ev): -50.0845 -50.0258 -50.0183 -49.9233 -49.8578 -49.8217 -28.4002 -28.2356 -28.2006 -28.1047 -28.0579 -28.0213 -27.9749 -27.9365 -27.9030 -27.8773 -27.8627 -27.8220 -27.7437 -27.6901 -27.6044 -27.5693 -27.5237 -27.4670 -23.2725 -23.2117 -23.1785 -23.1345 -23.0672 -23.0465 -23.0106 -22.9775 -22.9248 -22.8729 -22.8491 -22.8311 -21.1218 -21.0319 -21.0309 -20.9582 -20.9300 -20.9190 -20.8866 -20.8674 -20.8231 -20.7852 -20.7538 -20.7340 -20.7144 -20.6659 -20.6513 -20.5397 -18.6449 -18.5422 -18.4232 -18.0308 -17.3503 -17.3179 -17.2629 -17.2592 -17.2151 -17.2127 -14.9890 -14.8860 -14.8743 -14.8539 -14.8471 -14.8229 -14.4844 -14.4160 -14.4088 -14.3736 -14.3085 -14.2704 -12.2164 -12.1705 -12.1610 -12.1165 -12.1091 -12.1069 -11.0829 -10.8708 -10.8351 -10.7981 -10.7764 -10.7010 -10.4731 -10.4354 -10.2461 -10.1982 -10.0199 -9.9961 -9.7802 -9.6903 -9.6038 -9.5131 -9.4681 -9.4418 -9.1134 -9.0088 -8.9973 -8.9354 -8.8681 -8.8292 -8.7503 -8.7197 -8.6434 -8.5019 -8.4230 -8.3641 -8.3180 -8.2459 -8.2280 -8.1749 -8.1410 -8.1161 -8.0918 -8.0052 -7.9852 -7.9625 -7.8986 -7.7880 -7.7595 -7.6638 -7.6007 -7.5790 -7.5383 -7.4282 -7.3545 -7.2916 -7.2052 -7.1947 -7.0343 -6.9856 -6.9689 -6.9353 -6.9286 -6.8884 -6.8583 -6.7838 -6.7735 -6.7377 -6.7184 -6.7056 -6.6890 -6.6675 -6.6328 -6.6214 -6.5897 -6.4994 -6.3685 -6.3499 -6.3243 -6.3110 -6.2615 -6.2028 -6.1599 -6.0626 -5.8647 -5.8618 -5.7961 -5.7717 -5.7462 -5.7279 -5.6853 -5.3148 -5.2898 -5.2453 -5.2382 -5.2039 -5.1495 -5.0663 -5.0634 -5.0184 -5.0102 -4.9762 -4.8169 -4.7820 -4.7180 -4.6673 -4.5795 -4.5588 -4.3819 -4.3334 -4.2316 -4.2038 -4.1830 -4.1651 -4.1446 -4.1149 -4.0647 -4.0460 -4.0406 -3.9880 -3.8975 -3.8126 -3.7897 -3.7804 -3.7348 -3.7051 -3.6888 -3.6727 -3.6063 -3.5895 -3.5216 -3.5094 -3.4558 -3.4406 -3.4344 -3.4165 -3.3813 -3.3596 -3.3415 -3.3171 -3.2832 -3.2329 -3.1866 -3.1832 -3.1582 -3.1351 -3.1012 -3.0668 -3.0167 -3.0097 -2.9590 -2.9033 -2.8816 -2.7407 -2.6709 -2.6498 -2.5954 -2.5764 -2.5663 -2.5276 -2.4861 -2.4702 -2.4657 -2.4241 -2.4099 -2.3976 -2.3720 -2.3462 -1.8611 -1.4572 -0.9953 -0.8738 -0.6560 -0.6451 -0.2815 -0.2507 -0.2084 0.2496 0.2547 0.3355 0.3542 0.4977 0.5737 0.6948 0.7527 0.7951 0.9342 0.9461 0.9953 1.0502 1.2565 1.2687 1.2814 1.3567 1.3849 1.4927 1.5172 1.6196 1.6559 1.7964 1.8064 1.8331 1.8402 1.8773 1.9018 1.9558 1.9904 2.0406 2.0509 2.0737 2.3521 2.3713 2.3812 2.4166 2.4168 2.5776 2.6899 2.7296 2.7623 2.7902 2.8006 2.8306 2.8431 2.8710 2.8878 2.9201 2.9257 2.9498 2.9763 3.0408 3.2919 3.3632 3.3931 3.4159 3.4290 3.4677 3.4920 3.5117 3.5383 3.7229 3.7802 3.8702 3.8969 3.9068 3.9564 3.9722 4.0059 4.0297 4.0603 4.0855 4.1010 4.1111 4.1485 4.1641 4.2106 4.2252 4.2836 4.2914 4.3425 4.3556 4.4127 4.4287 4.4621 4.5304 4.5449 4.6024 4.6209 4.6296 4.6725 4.6994 4.7374 4.7578 4.8120 4.8297 4.8436 4.8606 4.8739 4.9321 4.9586 4.9672 4.9769 5.0507 5.0597 5.0795 5.0978 5.1210 5.2569 5.2766 5.3001 5.3188 5.3420 5.4803 5.4861 5.5156 5.5551 5.5760 5.6368 5.6550 5.6752 5.7664 5.7771 5.8385 5.8895 5.9110 5.9337 5.9729 5.9983 6.0249 6.0411 6.0647 6.0667 6.1308 6.1410 6.1679 6.2031 6.2297 6.3341 6.3721 6.3755 6.3797 6.3892 6.4163 6.4596 6.4839 6.5228 6.6903 6.7080 6.7282 6.8352 6.8485 6.9164 6.9840 7.1050 7.1607 7.1893 7.2624 7.3274 7.3550 7.3860 7.4184 7.4683 7.5427 7.5659 7.6174 7.6454 7.7588 7.7871 7.8141 7.8384 7.9241 7.9459 7.9736 8.0095 8.0152 8.1375 8.2264 8.2474 8.2844 8.3029 8.3226 8.3389 8.3516 8.3703 8.4177 8.5138 8.5931 8.6393 8.6820 8.6902 8.7297 8.7415 8.7628 8.7705 8.8193 8.8469 8.8614 8.8663 8.8854 8.9048 8.9369 9.0352 9.0466 9.1120 9.1339 9.1506 9.1680 9.2031 9.2423 9.2876 9.3242 9.3402 9.3515 9.3895 9.4075 9.4274 9.4566 9.4939 9.4956 9.5090 9.5427 9.5488 9.5605 9.5770 9.6225 9.6372 9.6529 9.6692 9.7055 9.7218 9.7360 9.7627 9.8481 9.8560 9.8649 9.9315 9.9515 10.0082 10.0156 10.0454 10.1636 10.1970 10.2227 10.2324 10.3215 10.3504 10.3638 Writing output data file uio66.save/ init_run : 11.65s CPU 11.98s WALL ( 1 calls) electrons : 1601.67s CPU 1626.49s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) wfcinit:atom : 0.14s CPU 0.19s WALL ( 1 calls) wfcinit:wfcr : 85.81s CPU 86.51s WALL ( 1 calls) potinit : 2.49s CPU 2.69s WALL ( 1 calls) hinit0 : 5.20s CPU 5.24s WALL ( 1 calls) Called by electrons: c_bands : 1601.56s CPU 1626.25s WALL ( 1 calls) v_of_rho : 2.26s CPU 2.31s WALL ( 1 calls) v_h : 0.10s CPU 0.10s WALL ( 1 calls) v_xc : 2.16s CPU 2.21s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.32s WALL ( 1 calls) cegterg : 1514.44s CPU 1538.15s WALL ( 3 calls) Called by sum_band: Called by *egterg: h_psi : 1116.39s CPU 1125.12s WALL ( 47 calls) g_psi : 3.00s CPU 3.03s WALL ( 43 calls) cdiaghg : 56.66s CPU 57.83s WALL ( 44 calls) cegterg:over : 181.23s CPU 183.78s WALL ( 43 calls) cegterg:upda : 146.85s CPU 155.12s WALL ( 43 calls) cegterg:last : 76.07s CPU 78.11s WALL ( 7 calls) cdiaghg:chol : 3.63s CPU 3.64s WALL ( 44 calls) cdiaghg:inve : 3.04s CPU 3.07s WALL ( 44 calls) cdiaghg:para : 13.85s CPU 14.23s WALL ( 88 calls) Called by h_psi: h_psi:pot : 1113.67s CPU 1119.96s WALL ( 47 calls) h_psi:calbec : 62.81s CPU 63.31s WALL ( 47 calls) vloc_psi : 985.93s CPU 990.65s WALL ( 47 calls) add_vuspsi : 64.93s CPU 65.99s WALL ( 47 calls) General routines calbec : 62.81s CPU 63.31s WALL ( 47 calls) fft : 0.73s CPU 0.76s WALL ( 10 calls) fftw : 838.32s CPU 841.09s WALL ( 21318 calls) Parallel routines fft_scatt_xy : 234.40s CPU 235.15s WALL ( 21328 calls) fft_scatt_yz : 239.56s CPU 240.23s WALL ( 21328 calls) PWSCF : 26m57.14s CPU 27m40.45s WALL This run was terminated on: 5:55:26 23Sep2020 =------------------------------------------------------------------------------= JOB DONE. 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