Program PWSCF v.5.0.2 (svn rev. 9392) starts on 17Dec2015 at 12: 9:33 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); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote.php Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card BFGS_NDIM=4 ignored Warning: card UPSCALE=1 ignored Warning: card / ignored Warning: card &CELL ignored Warning: card / ignored IMPORTANT: XC functional enforced from input : Exchange-correlation = WC ( 1 411 4 0) EXX-fraction = 0.00 Any further DFT definition will be discarded Please, verify this is what you really want Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 304 304 78 23234 23234 3038 Max 306 306 79 23237 23237 3043 Sum 9737 9737 2509 743491 743491 97295 bravais-lattice index = 6 lattice parameter (alat) = 22.5773 a.u. unit-cell volume = 11842.2400 (a.u.)^3 number of atoms/cell = 134 number of atomic types = 4 number of electrons = 1077.00 (up: 541.00, down: 536.00) number of Kohn-Sham states= 576 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-02 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation = WC ( 1 411 4 0) EXX-fraction = 0.00 celldm(1)= 22.577343 celldm(2)= 0.000000 celldm(3)= 1.029000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.029000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.971817 ) PseudoPot. # 1 for Ba read from file: /home/rcohen/espresso/pseudo/bawc.upf MD5 check sum: af557eaa49ba0e2780e2473c199d3bd8 Pseudo is Norm-conserving, Zval = 10.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1179 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 PseudoPot. # 2 for Ti read from file: /home/rcohen/espresso/pseudo/tiwc.upf MD5 check sum: 3f4f1ff8f764dbb61a219b0f5ba189bb Pseudo is Norm-conserving, Zval = 12.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1156 points, 2 beta functions with: l(1) = 0 l(2) = 2 PseudoPot. # 3 for O read from file: /home/rcohen/espresso/pseudo/owc.upf MD5 check sum: f5e41ad61eb776378bca05876daa91ea Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1130 points, 1 beta functions with: l(1) = 1 PseudoPot. # 4 for Mn read from file: /home/rcohen/espresso/pseudo/mnwc.upf MD5 check sum: cf28f2cd4c1352856d941e2166e379e1 Pseudo is Norm-conserving, Zval = 15.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1159 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 2 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ti 12.00 47.88000 Ti( 1.00) O 6.00 15.99940 O ( 1.00) Mn 15.00 54.93805 Mn( 1.00) Starting magnetic structure atomic species magnetization Ba 0.000 Ti 0.000 O 0.000 Mn 1.000 Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Mn 2 4.6000 0.0000 1.0000 0.0000 8 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group C_4v (4mm) there are 5 classes the character table: E 2C4 C2 2s_v 2s_d A_1 1.00 1.00 1.00 1.00 1.00 A_2 1.00 1.00 1.00 -1.00 -1.00 B_1 1.00 -1.00 1.00 1.00 -1.00 B_2 1.00 -1.00 1.00 -1.00 1.00 E 2.00 0.00 -2.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 2C4 3 4 2s_v 5 6 2s_d 7 8 Cartesian axes site n. atom positions (alat units) 1 Ba tau( 1) = ( 0.1677580 0.1677580 0.1721828 ) 2 Ba tau( 2) = ( 0.1709082 0.1709082 0.5145329 ) 3 Ba tau( 3) = ( 0.1703101 0.1703101 0.8585938 ) 4 Ba tau( 4) = ( 0.1656027 0.5000000 0.1730645 ) 5 Ba tau( 5) = ( 0.1667774 0.5000000 0.5146535 ) 6 Ba tau( 6) = ( 0.1665132 0.5000000 0.8585211 ) 7 Ba tau( 7) = ( 0.1677580 0.8322420 0.1721828 ) 8 Ba tau( 8) = ( 0.1709082 0.8290918 0.5145329 ) 9 Ba tau( 9) = ( 0.1703101 0.8296899 0.8585938 ) 10 Ba tau( 10) = ( 0.5000000 0.1656027 0.1730645 ) 11 Ba tau( 11) = ( 0.5000000 0.1667774 0.5146535 ) 12 Ba tau( 12) = ( 0.5000000 0.1665132 0.8585211 ) 13 Ba tau( 13) = ( 0.5000000 0.5000000 0.1716336 ) 14 Ba tau( 14) = ( 0.5000000 0.5000000 0.5160498 ) 15 Ba tau( 15) = ( 0.5000000 0.5000000 0.8587345 ) 16 Ba tau( 16) = ( 0.5000000 0.8343973 0.1730645 ) 17 Ba tau( 17) = ( 0.5000000 0.8332226 0.5146535 ) 18 Ba tau( 18) = ( 0.5000000 0.8334868 0.8585211 ) 19 Ba tau( 19) = ( 0.8322420 0.1677580 0.1721828 ) 20 Ba tau( 20) = ( 0.8290918 0.1709082 0.5145329 ) 21 Ba tau( 21) = ( 0.8296899 0.1703101 0.8585938 ) 22 Ba tau( 22) = ( 0.8343973 0.5000000 0.1730645 ) 23 Ba tau( 23) = ( 0.8332226 0.5000000 0.5146535 ) 24 Ba tau( 24) = ( 0.8334868 0.5000000 0.8585211 ) 25 Ba tau( 25) = ( 0.8322420 0.8322420 0.1721828 ) 26 Ba tau( 26) = ( 0.8290918 0.8290918 0.5145329 ) 27 Ba tau( 27) = ( 0.8296899 0.8296899 0.8585938 ) 28 Mn tau( 28) = ( 0.0000000 0.0000000 0.3233460 ) 29 Ti tau( 29) = ( 0.0000000 0.0000000 0.0033810 ) 30 Ti tau( 30) = ( 0.0000000 0.0000000 0.7063868 ) 31 Ti tau( 31) = ( 0.0000000 0.3320092 0.0110208 ) 32 Ti tau( 32) = ( 0.0000000 0.3303774 0.3534818 ) 33 Ti tau( 33) = ( 0.0000000 0.3331564 0.6917650 ) 34 Ti tau( 34) = ( 0.0000000 0.6679908 0.0110208 ) 35 Ti tau( 35) = ( 0.0000000 0.6696226 0.3534818 ) 36 Ti tau( 36) = ( 0.0000000 0.6668436 0.6917650 ) 37 Ti tau( 37) = ( 0.3320092 0.0000000 0.0110208 ) 38 Ti tau( 38) = ( 0.3303774 0.0000000 0.3534818 ) 39 Ti tau( 39) = ( 0.3331564 0.0000000 0.6917650 ) 40 Ti tau( 40) = ( 0.3333809 0.3333809 0.0095377 ) 41 Ti tau( 41) = ( 0.3325895 0.3325895 0.3503866 ) 42 Ti tau( 42) = ( 0.3333812 0.3333812 0.6942521 ) 43 Ti tau( 43) = ( 0.3333809 0.6666191 0.0095377 ) 44 Ti tau( 44) = ( 0.3325895 0.6674105 0.3503866 ) 45 Ti tau( 45) = ( 0.3333812 0.6666188 0.6942521 ) 46 Ti tau( 46) = ( 0.6679908 0.0000000 0.0110208 ) 47 Ti tau( 47) = ( 0.6696226 0.0000000 0.3534818 ) 48 Ti tau( 48) = ( 0.6668436 0.0000000 0.6917650 ) 49 Ti tau( 49) = ( 0.6666191 0.3333809 0.0095377 ) 50 Ti tau( 50) = ( 0.6674105 0.3325895 0.3503866 ) 51 Ti tau( 51) = ( 0.6666188 0.3333812 0.6942521 ) 52 Ti tau( 52) = ( 0.6666191 0.6666191 0.0095377 ) 53 Ti tau( 53) = ( 0.6674105 0.6674105 0.3503866 ) 54 Ti tau( 54) = ( 0.6666188 0.6666188 0.6942521 ) 55 O tau( 55) = ( 0.1667471 0.0000000 1.0202023 ) 56 O tau( 56) = ( 0.1793912 0.0000000 0.3440258 ) 57 O tau( 57) = ( 0.1606605 0.0000000 0.6713261 ) 58 O tau( 58) = ( 0.1667433 0.3333927 1.0218063 ) 59 O tau( 59) = ( 0.1676832 0.3332594 0.3350819 ) 60 O tau( 60) = ( 0.1667143 0.3329399 0.6778790 ) 61 O tau( 61) = ( 0.1667433 0.6666073 1.0218063 ) 62 O tau( 62) = ( 0.1676832 0.6667406 0.3350819 ) 63 O tau( 63) = ( 0.1667143 0.6670601 0.6778790 ) 64 O tau( 64) = ( 0.5000000 0.0000000 1.0213632 ) 65 O tau( 65) = ( 0.5000000 0.0000000 0.3357938 ) 66 O tau( 66) = ( 0.5000000 0.0000000 0.6783060 ) 67 O tau( 67) = ( 0.5000000 0.3333956 1.0217935 ) 68 O tau( 68) = ( 0.5000000 0.3335948 0.3355475 ) 69 O tau( 69) = ( 0.5000000 0.3330579 0.6780491 ) 70 O tau( 70) = ( 0.5000000 0.6666044 1.0217935 ) 71 O tau( 71) = ( 0.5000000 0.6664052 0.3355475 ) 72 O tau( 72) = ( 0.5000000 0.6669421 0.6780491 ) 73 O tau( 73) = ( 0.8332529 0.0000000 1.0202023 ) 74 O tau( 74) = ( 0.8206088 0.0000000 0.3440258 ) 75 O tau( 75) = ( 0.8393395 0.0000000 0.6713261 ) 76 O tau( 76) = ( 0.8332567 0.3333927 1.0218063 ) 77 O tau( 77) = ( 0.8323168 0.3332594 0.3350819 ) 78 O tau( 78) = ( 0.8332857 0.3329399 0.6778790 ) 79 O tau( 79) = ( 0.8332567 0.6666073 1.0218063 ) 80 O tau( 80) = ( 0.8323168 0.6667406 0.3350819 ) 81 O tau( 81) = ( 0.8332857 0.6670601 0.6778790 ) 82 O tau( 82) = ( 0.0000000 0.1667471 1.0202023 ) 83 O tau( 83) = ( 0.0000000 0.1793912 0.3440258 ) 84 O tau( 84) = ( 0.0000000 0.1606605 0.6713261 ) 85 O tau( 85) = ( 0.0000000 0.5000000 1.0213632 ) 86 O tau( 86) = ( 0.0000000 0.5000000 0.3357938 ) 87 O tau( 87) = ( 0.0000000 0.5000000 0.6783060 ) 88 O tau( 88) = ( 0.0000000 0.8332529 1.0202023 ) 89 O tau( 89) = ( 0.0000000 0.8206088 0.3440258 ) 90 O tau( 90) = ( 0.0000000 0.8393395 0.6713261 ) 91 O tau( 91) = ( 0.3333927 0.1667433 1.0218063 ) 92 O tau( 92) = ( 0.3332594 0.1676832 0.3350819 ) 93 O tau( 93) = ( 0.3329399 0.1667143 0.6778790 ) 94 O tau( 94) = ( 0.3333956 0.5000000 1.0217935 ) 95 O tau( 95) = ( 0.3335948 0.5000000 0.3355475 ) 96 O tau( 96) = ( 0.3330579 0.5000000 0.6780491 ) 97 O tau( 97) = ( 0.3333927 0.8332567 1.0218063 ) 98 O tau( 98) = ( 0.3332594 0.8323168 0.3350819 ) 99 O tau( 99) = ( 0.3329399 0.8332857 0.6778790 ) 100 O tau( 100) = ( 0.6666073 0.1667433 1.0218063 ) 101 O tau( 101) = ( 0.6667406 0.1676832 0.3350819 ) 102 O tau( 102) = ( 0.6670601 0.1667143 0.6778790 ) 103 O tau( 103) = ( 0.6666044 0.5000000 1.0217935 ) 104 O tau( 104) = ( 0.6664052 0.5000000 0.3355475 ) 105 O tau( 105) = ( 0.6669421 0.5000000 0.6780491 ) 106 O tau( 106) = ( 0.6666073 0.8332567 1.0218063 ) 107 O tau( 107) = ( 0.6667406 0.8323168 0.3350819 ) 108 O tau( 108) = ( 0.6670601 0.8332857 0.6778790 ) 109 O tau( 109) = ( 0.0000000 0.0000000 0.1650293 ) 110 O tau( 110) = ( 0.0000000 0.0000000 0.8643624 ) 111 O tau( 111) = ( 0.0000000 0.3309429 0.1630330 ) 112 O tau( 112) = ( 0.0000000 0.3349267 0.5091747 ) 113 O tau( 113) = ( 0.0000000 0.3303519 0.8460080 ) 114 O tau( 114) = ( 0.0000000 0.6690571 0.1630330 ) 115 O tau( 115) = ( 0.0000000 0.6650733 0.5091747 ) 116 O tau( 116) = ( 0.0000000 0.6696481 0.8460080 ) 117 O tau( 117) = ( 0.3309429 0.0000000 0.1630330 ) 118 O tau( 118) = ( 0.3349267 0.0000000 0.5091747 ) 119 O tau( 119) = ( 0.3303519 0.0000000 0.8460080 ) 120 O tau( 120) = ( 0.3333026 0.3333026 0.1640055 ) 121 O tau( 121) = ( 0.3330771 0.3330771 0.5057860 ) 122 O tau( 122) = ( 0.3334442 0.3334442 0.8494219 ) 123 O tau( 123) = ( 0.3333026 0.6666974 0.1640055 ) 124 O tau( 124) = ( 0.3330771 0.6669229 0.5057860 ) 125 O tau( 125) = ( 0.3334442 0.6665558 0.8494219 ) 126 O tau( 126) = ( 0.6690571 0.0000000 0.1630330 ) 127 O tau( 127) = ( 0.6650733 0.0000000 0.5091747 ) 128 O tau( 128) = ( 0.6696481 0.0000000 0.8460080 ) 129 O tau( 129) = ( 0.6666974 0.3333026 0.1640055 ) 130 O tau( 130) = ( 0.6669229 0.3330771 0.5057860 ) 131 O tau( 131) = ( 0.6665558 0.3334442 0.8494219 ) 132 O tau( 132) = ( 0.6666974 0.6666974 0.1640055 ) 133 O tau( 133) = ( 0.6669229 0.6669229 0.5057860 ) 134 O tau( 134) = ( 0.6665558 0.6665558 0.8494219 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ba tau( 1) = ( 0.1677580 0.1677580 0.1673302 ) 2 Ba tau( 2) = ( 0.1709082 0.1709082 0.5000320 ) 3 Ba tau( 3) = ( 0.1703101 0.1703101 0.8343963 ) 4 Ba tau( 4) = ( 0.1656027 0.5000000 0.1681871 ) 5 Ba tau( 5) = ( 0.1667774 0.5000000 0.5001492 ) 6 Ba tau( 6) = ( 0.1665132 0.5000000 0.8343257 ) 7 Ba tau( 7) = ( 0.1677580 0.8322420 0.1673302 ) 8 Ba tau( 8) = ( 0.1709082 0.8290918 0.5000320 ) 9 Ba tau( 9) = ( 0.1703101 0.8296899 0.8343963 ) 10 Ba tau( 10) = ( 0.5000000 0.1656027 0.1681871 ) 11 Ba tau( 11) = ( 0.5000000 0.1667774 0.5001492 ) 12 Ba tau( 12) = ( 0.5000000 0.1665132 0.8343257 ) 13 Ba tau( 13) = ( 0.5000000 0.5000000 0.1667965 ) 14 Ba tau( 14) = ( 0.5000000 0.5000000 0.5015061 ) 15 Ba tau( 15) = ( 0.5000000 0.5000000 0.8345330 ) 16 Ba tau( 16) = ( 0.5000000 0.8343973 0.1681871 ) 17 Ba tau( 17) = ( 0.5000000 0.8332226 0.5001492 ) 18 Ba tau( 18) = ( 0.5000000 0.8334868 0.8343257 ) 19 Ba tau( 19) = ( 0.8322420 0.1677580 0.1673302 ) 20 Ba tau( 20) = ( 0.8290918 0.1709082 0.5000320 ) 21 Ba tau( 21) = ( 0.8296899 0.1703101 0.8343963 ) 22 Ba tau( 22) = ( 0.8343973 0.5000000 0.1681871 ) 23 Ba tau( 23) = ( 0.8332226 0.5000000 0.5001492 ) 24 Ba tau( 24) = ( 0.8334868 0.5000000 0.8343257 ) 25 Ba tau( 25) = ( 0.8322420 0.8322420 0.1673302 ) 26 Ba tau( 26) = ( 0.8290918 0.8290918 0.5000320 ) 27 Ba tau( 27) = ( 0.8296899 0.8296899 0.8343963 ) 28 Mn tau( 28) = ( 0.0000000 0.0000000 0.3142332 ) 29 Ti tau( 29) = ( 0.0000000 0.0000000 0.0032857 ) 30 Ti tau( 30) = ( 0.0000000 0.0000000 0.6864789 ) 31 Ti tau( 31) = ( 0.0000000 0.3320092 0.0107102 ) 32 Ti tau( 32) = ( 0.0000000 0.3303774 0.3435197 ) 33 Ti tau( 33) = ( 0.0000000 0.3331564 0.6722692 ) 34 Ti tau( 34) = ( 0.0000000 0.6679908 0.0107102 ) 35 Ti tau( 35) = ( 0.0000000 0.6696226 0.3435197 ) 36 Ti tau( 36) = ( 0.0000000 0.6668436 0.6722692 ) 37 Ti tau( 37) = ( 0.3320092 0.0000000 0.0107102 ) 38 Ti tau( 38) = ( 0.3303774 0.0000000 0.3435197 ) 39 Ti tau( 39) = ( 0.3331564 0.0000000 0.6722692 ) 40 Ti tau( 40) = ( 0.3333809 0.3333809 0.0092689 ) 41 Ti tau( 41) = ( 0.3325895 0.3325895 0.3405118 ) 42 Ti tau( 42) = ( 0.3333812 0.3333812 0.6746862 ) 43 Ti tau( 43) = ( 0.3333809 0.6666191 0.0092689 ) 44 Ti tau( 44) = ( 0.3325895 0.6674105 0.3405118 ) 45 Ti tau( 45) = ( 0.3333812 0.6666188 0.6746862 ) 46 Ti tau( 46) = ( 0.6679908 0.0000000 0.0107102 ) 47 Ti tau( 47) = ( 0.6696226 0.0000000 0.3435197 ) 48 Ti tau( 48) = ( 0.6668436 0.0000000 0.6722692 ) 49 Ti tau( 49) = ( 0.6666191 0.3333809 0.0092689 ) 50 Ti tau( 50) = ( 0.6674105 0.3325895 0.3405118 ) 51 Ti tau( 51) = ( 0.6666188 0.3333812 0.6746862 ) 52 Ti tau( 52) = ( 0.6666191 0.6666191 0.0092689 ) 53 Ti tau( 53) = ( 0.6674105 0.6674105 0.3405118 ) 54 Ti tau( 54) = ( 0.6666188 0.6666188 0.6746862 ) 55 O tau( 55) = ( 0.1667471 0.0000000 0.9914502 ) 56 O tau( 56) = ( 0.1793912 0.0000000 0.3343302 ) 57 O tau( 57) = ( 0.1606605 0.0000000 0.6524063 ) 58 O tau( 58) = ( 0.1667433 0.3333927 0.9930090 ) 59 O tau( 59) = ( 0.1676832 0.3332594 0.3256384 ) 60 O tau( 60) = ( 0.1667143 0.3329399 0.6587745 ) 61 O tau( 61) = ( 0.1667433 0.6666073 0.9930090 ) 62 O tau( 62) = ( 0.1676832 0.6667406 0.3256384 ) 63 O tau( 63) = ( 0.1667143 0.6670601 0.6587745 ) 64 O tau( 64) = ( 0.5000000 0.0000000 0.9925784 ) 65 O tau( 65) = ( 0.5000000 0.0000000 0.3263302 ) 66 O tau( 66) = ( 0.5000000 0.0000000 0.6591895 ) 67 O tau( 67) = ( 0.5000000 0.3333956 0.9929966 ) 68 O tau( 68) = ( 0.5000000 0.3335948 0.3260909 ) 69 O tau( 69) = ( 0.5000000 0.3330579 0.6589398 ) 70 O tau( 70) = ( 0.5000000 0.6666044 0.9929966 ) 71 O tau( 71) = ( 0.5000000 0.6664052 0.3260909 ) 72 O tau( 72) = ( 0.5000000 0.6669421 0.6589398 ) 73 O tau( 73) = ( 0.8332529 0.0000000 0.9914502 ) 74 O tau( 74) = ( 0.8206088 0.0000000 0.3343302 ) 75 O tau( 75) = ( 0.8393395 0.0000000 0.6524063 ) 76 O tau( 76) = ( 0.8332567 0.3333927 0.9930090 ) 77 O tau( 77) = ( 0.8323168 0.3332594 0.3256384 ) 78 O tau( 78) = ( 0.8332857 0.3329399 0.6587745 ) 79 O tau( 79) = ( 0.8332567 0.6666073 0.9930090 ) 80 O tau( 80) = ( 0.8323168 0.6667406 0.3256384 ) 81 O tau( 81) = ( 0.8332857 0.6670601 0.6587745 ) 82 O tau( 82) = ( 0.0000000 0.1667471 0.9914502 ) 83 O tau( 83) = ( 0.0000000 0.1793912 0.3343302 ) 84 O tau( 84) = ( 0.0000000 0.1606605 0.6524063 ) 85 O tau( 85) = ( 0.0000000 0.5000000 0.9925784 ) 86 O tau( 86) = ( 0.0000000 0.5000000 0.3263302 ) 87 O tau( 87) = ( 0.0000000 0.5000000 0.6591895 ) 88 O tau( 88) = ( 0.0000000 0.8332529 0.9914502 ) 89 O tau( 89) = ( 0.0000000 0.8206088 0.3343302 ) 90 O tau( 90) = ( 0.0000000 0.8393395 0.6524063 ) 91 O tau( 91) = ( 0.3333927 0.1667433 0.9930090 ) 92 O tau( 92) = ( 0.3332594 0.1676832 0.3256384 ) 93 O tau( 93) = ( 0.3329399 0.1667143 0.6587745 ) 94 O tau( 94) = ( 0.3333956 0.5000000 0.9929966 ) 95 O tau( 95) = ( 0.3335948 0.5000000 0.3260909 ) 96 O tau( 96) = ( 0.3330579 0.5000000 0.6589398 ) 97 O tau( 97) = ( 0.3333927 0.8332567 0.9930090 ) 98 O tau( 98) = ( 0.3332594 0.8323168 0.3256384 ) 99 O tau( 99) = ( 0.3329399 0.8332857 0.6587745 ) 100 O tau( 100) = ( 0.6666073 0.1667433 0.9930090 ) 101 O tau( 101) = ( 0.6667406 0.1676832 0.3256384 ) 102 O tau( 102) = ( 0.6670601 0.1667143 0.6587745 ) 103 O tau( 103) = ( 0.6666044 0.5000000 0.9929966 ) 104 O tau( 104) = ( 0.6664052 0.5000000 0.3260909 ) 105 O tau( 105) = ( 0.6669421 0.5000000 0.6589398 ) 106 O tau( 106) = ( 0.6666073 0.8332567 0.9930090 ) 107 O tau( 107) = ( 0.6667406 0.8323168 0.3256384 ) 108 O tau( 108) = ( 0.6670601 0.8332857 0.6587745 ) 109 O tau( 109) = ( 0.0000000 0.0000000 0.1603783 ) 110 O tau( 110) = ( 0.0000000 0.0000000 0.8400023 ) 111 O tau( 111) = ( 0.0000000 0.3309429 0.1584383 ) 112 O tau( 112) = ( 0.0000000 0.3349267 0.4948248 ) 113 O tau( 113) = ( 0.0000000 0.3303519 0.8221652 ) 114 O tau( 114) = ( 0.0000000 0.6690571 0.1584383 ) 115 O tau( 115) = ( 0.0000000 0.6650733 0.4948248 ) 116 O tau( 116) = ( 0.0000000 0.6696481 0.8221652 ) 117 O tau( 117) = ( 0.3309429 0.0000000 0.1584383 ) 118 O tau( 118) = ( 0.3349267 0.0000000 0.4948248 ) 119 O tau( 119) = ( 0.3303519 0.0000000 0.8221652 ) 120 O tau( 120) = ( 0.3333026 0.3333026 0.1593834 ) 121 O tau( 121) = ( 0.3330771 0.3330771 0.4915316 ) 122 O tau( 122) = ( 0.3334442 0.3334442 0.8254829 ) 123 O tau( 123) = ( 0.3333026 0.6666974 0.1593834 ) 124 O tau( 124) = ( 0.3330771 0.6669229 0.4915316 ) 125 O tau( 125) = ( 0.3334442 0.6665558 0.8254829 ) 126 O tau( 126) = ( 0.6690571 0.0000000 0.1584383 ) 127 O tau( 127) = ( 0.6650733 0.0000000 0.4948248 ) 128 O tau( 128) = ( 0.6696481 0.0000000 0.8221652 ) 129 O tau( 129) = ( 0.6666974 0.3333026 0.1593834 ) 130 O tau( 130) = ( 0.6669229 0.3330771 0.4915316 ) 131 O tau( 131) = ( 0.6665558 0.3334442 0.8254829 ) 132 O tau( 132) = ( 0.6666974 0.6666974 0.1593834 ) 133 O tau( 133) = ( 0.6669229 0.6669229 0.4915316 ) 134 O tau( 134) = ( 0.6665558 0.6665558 0.8254829 ) number of k points= 2 gaussian smearing, width (Ry)= 0.0020 cart. coord. in units 2pi/alat k( 1) = ( 0.2500000 0.2500000 0.2429543), wk = 1.0000000 k( 2) = ( 0.2500000 0.2500000 0.2429543), wk = 1.0000000 cryst. coord. k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 1.0000000 k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 1.0000000 Dense grid: 743491 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 25.65 Mb ( 2918, 576) Atomic wavefunctions 35.89 Mb ( 2918, 806) NL pseudopotentials 28.85 Mb ( 2918, 648) Each V/rho on FFT grid 1.76 Mb ( 57600, 2) Each G-vector array 0.18 Mb ( 23234) G-vector shells 0.08 Mb ( 10363) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 102.59 Mb ( 2918, 2304) Each subspace H/S matrix 81.00 Mb (2304,2304) Each matrix 5.70 Mb ( 648, 576) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 966.99987, renormalised to 1077.00000 --- in v_hubbard --- Hubbard energy 0.0000 ------- Number of +U iterations with fixed ns = 10 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 4) = 4.60000000 J0( 4) = 1.00000000 alpha( 4) = 0.00000000 beta( 4) = 0.00000000 atom 28 Tr[ns(na)] (up, down, total) = 5.00000 0.00000 5.00000 spin 1 eigenvalues: 1.000 1.000 1.000 1.000 1.000 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: 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 spin 2 eigenvalues: 0.000 0.000 0.000 0.000 0.000 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: 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 atomic mag. moment = 5.000000 N of occupied +U levels = 5.0000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 806 randomized atomic wfcs total cpu time spent up to now is 95.4 secs per-process dynamical memory: 270.5 Mb Self-consistent Calculation iteration # 1 ecut= 60.00 Ry beta=0.10 Davidson diagonalization with overlap