Program PWSCF v.4.2.1 starts on 12Nov2011 at 23:16:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 8 processors R & G space division: proc/pool = 8 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... Message from routine iosys: wrong startingpot: use default (1) Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Planes per process (thick) : nr3 = 75 npp = 10 ncplane = 30000 Planes per process (smooth): nr3s= 45 npps= 6 ncplanes= 10368 Proc/ planes cols G planes cols G columns G Pool (dense grid) (smooth grid) (wavefct grid) 1 10 2780 137640 6 927 26505 258 3922 2 10 2780 137640 6 927 26503 260 3922 3 10 2780 137640 6 927 26497 260 3922 4 9 2780 137640 6 928 26522 260 3922 5 9 2780 137640 6 928 26514 260 3922 6 9 2782 137640 5 928 26504 260 3922 7 9 2782 137640 5 928 26504 260 3922 8 9 2781 137639 5 928 26498 259 3921 tot 75 22245 1101119 45 7421 212047 2077 31375 Title: GRLXLSCF bravais-lattice index = 12 lattice parameter (a_0) = 17.5669 a.u. unit-cell volume = 7576.2677 (a.u.)^3 number of atoms/cell = 128 number of atomic types = 4 number of electrons = 928.00 number of Kohn-Sham states= 464 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 420.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing Exchange-correlation = SLA LYP B88 BLYP (1313) EXX-fraction = 0.00 nstep = 50 celldm(1)= 17.566894 celldm(2)= 2.155228 celldm(3)= 0.648451 celldm(4)= -0.000105 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000226 2.155228 0.000000 ) a(3) = ( 0.000000 0.000000 0.648451 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.000000 0.000105 0.000000 ) b(2) = ( 0.000000 0.463988 0.000000 ) b(3) = ( 0.000000 0.000000 1.542137 ) PseudoPot. # 1 for Fe read from file Fe.blyp-sp-van_ak.UPF Pseudo is Ultrasoft, 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 2 for Fe read from file Fe.blyp-sp-van_ak.UPF Pseudo is Ultrasoft, 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 = 1.500 1.500 1.500 1.500 1.500 PseudoPot. # 3 for O read from file O.blyp-van_ak.UPF Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 PseudoPot. # 4 for H read from file H.blyp-van_ak.UPF Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 615 points, 1 beta functions with: l(1) = 0 Q(r) pseudized with 8 coefficients, rinner = 0.800 atomic species valence mass pseudopotential Feu 16.00 55.84500 Fe( 1.00) Fed 16.00 55.84500 Fe( 1.00) O 6.00 15.99900 O ( 1.00) H 1.00 1.00790 H ( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) point group C_1 (1) there are 1 classes the character table: E A 1.00 the symmetry operations in each class: E 1 Cartesian axes site n. atom positions (a_0 units) 1 Feu tau( 1) = ( 0.0204733 0.9161924 0.0810563 ) 2 Fed tau( 2) = ( 0.2704943 0.7001863 0.2431693 ) 3 Fed tau( 3) = ( 0.4794092 0.1613885 0.2431675 ) 4 Feu tau( 4) = ( 0.2293892 0.3773984 0.0810543 ) 5 Feu tau( 5) = ( 0.0204720 0.9161943 0.4052818 ) 6 Fed tau( 6) = ( 0.2704943 0.7001762 0.5673940 ) 7 Fed tau( 7) = ( 0.4794088 0.1613979 0.5673959 ) 8 Feu tau( 8) = ( 0.2293918 0.3773994 0.4052835 ) 9 Feu tau( 9) = ( 0.0203615 1.9937887 0.0810564 ) 10 Fed tau( 10) = ( 0.2704096 1.7778002 0.2431693 ) 11 Fed tau( 11) = ( 0.4792996 1.2390065 0.2431665 ) 12 Feu tau( 12) = ( 0.2293003 1.4550032 0.0810563 ) 13 Feu tau( 13) = ( 0.0203621 1.9937891 0.4052819 ) 14 Fed tau( 14) = ( 0.2704106 1.7777992 0.5673945 ) 15 Fed tau( 15) = ( 0.4792997 1.2390074 0.5673969 ) 16 Feu tau( 16) = ( 0.2292985 1.4549955 0.4052818 ) 17 Feu tau( 17) = ( 0.5204702 0.9161881 0.0810567 ) 18 Fed tau( 18) = ( 0.7705017 0.7001758 0.2431692 ) 19 Fed tau( 19) = ( 0.9794022 0.1613977 0.2431700 ) 20 Feu tau( 20) = ( 0.7293936 0.3773899 0.0810566 ) 21 Feu tau( 21) = ( 0.5204703 0.9161845 0.4052815 ) 22 Fed tau( 22) = ( 0.7705015 0.7001813 0.5673945 ) 23 Fed tau( 23) = ( 0.9794031 0.1613890 0.5673930 ) 24 Feu tau( 24) = ( 0.7293928 0.3773892 0.4052809 ) 25 Feu tau( 25) = ( 0.5203828 1.9937933 0.0810581 ) 26 Fed tau( 26) = ( 0.7704021 1.7777975 0.2431694 ) 27 Fed tau( 27) = ( 0.9793100 1.2390219 0.2431694 ) 28 Feu tau( 28) = ( 0.7292912 1.4549972 0.0810540 ) 29 Feu tau( 29) = ( 0.5203801 1.9937881 0.4052799 ) 30 Fed tau( 30) = ( 0.7704019 1.7777986 0.5673945 ) 31 Fed tau( 31) = ( 0.9793127 1.2390161 0.5673941 ) 32 Feu tau( 32) = ( 0.7292898 1.4549975 0.4052841 ) 33 O tau( 33) = ( 0.0996489 0.0555796 0.0810529 ) 34 O tau( 34) = ( 0.3495932 0.4831950 0.2431714 ) 35 O tau( 35) = ( 0.4002339 1.0220329 0.2431699 ) 36 O tau( 36) = ( 0.1502873 0.5943924 0.0810519 ) 37 O tau( 37) = ( 0.3550437 0.2183984 0.0810577 ) 38 O tau( 38) = ( 0.1050283 0.3203473 0.2431685 ) 39 O tau( 39) = ( 0.1448543 0.8591901 0.2431704 ) 40 O tau( 40) = ( 0.3948424 0.7572471 0.0810542 ) 41 O tau( 41) = ( 0.0996463 0.0555793 0.4052852 ) 42 O tau( 42) = ( 0.3495930 0.4832036 0.5673919 ) 43 O tau( 43) = ( 0.4002347 1.0220345 0.5673936 ) 44 O tau( 44) = ( 0.1502876 0.5943911 0.4052857 ) 45 O tau( 45) = ( 0.3550434 0.2184003 0.4052796 ) 46 O tau( 46) = ( 0.1050229 0.3203457 0.5673950 ) 47 O tau( 47) = ( 0.1448603 0.8591864 0.5673928 ) 48 O tau( 48) = ( 0.3948397 0.7572449 0.4052842 ) 49 O tau( 49) = ( 0.0995422 1.1332012 0.0810508 ) 50 O tau( 50) = ( 0.3495003 1.5608368 0.2431636 ) 51 O tau( 51) = ( 0.4001400 2.0996463 0.2431711 ) 52 O tau( 52) = ( 0.1502218 1.6719946 0.0810582 ) 53 O tau( 53) = ( 0.3549468 1.2960217 0.0810565 ) 54 O tau( 54) = ( 0.1049226 1.3979799 0.2431678 ) 55 O tau( 55) = ( 0.1447441 1.9367997 0.2431697 ) 56 O tau( 56) = ( 0.3947420 1.8348602 0.0810557 ) 57 O tau( 57) = ( 0.0995400 1.1331935 0.4052875 ) 58 O tau( 58) = ( 0.3495061 1.5608335 0.5674002 ) 59 O tau( 59) = ( 0.4001360 2.0996410 0.5673920 ) 60 O tau( 60) = ( 0.1502003 1.6720112 0.4052800 ) 61 O tau( 61) = ( 0.3549519 1.2960180 0.4052818 ) 62 O tau( 62) = ( 0.1049187 1.3979746 0.5673958 ) 63 O tau( 63) = ( 0.1447478 1.9368011 0.5673936 ) 64 O tau( 64) = ( 0.3947403 1.8348614 0.4052826 ) 65 O tau( 65) = ( 0.5996453 0.0555820 0.0810570 ) 66 O tau( 66) = ( 0.8495977 0.4832058 0.2431697 ) 67 O tau( 67) = ( 0.9002360 1.0220216 0.2431714 ) 68 O tau( 68) = ( 0.6502903 0.5943976 0.0810565 ) 69 O tau( 69) = ( 0.8550449 0.2184017 0.0810526 ) 70 O tau( 70) = ( 0.6050206 0.3203451 0.2431674 ) 71 O tau( 71) = ( 0.6448606 0.8591872 0.2431680 ) 72 O tau( 72) = ( 0.8948455 0.7572528 0.0810557 ) 73 O tau( 73) = ( 0.5996573 0.0555852 0.4052806 ) 74 O tau( 74) = ( 0.8495973 0.4832017 0.5673936 ) 75 O tau( 75) = ( 0.9002370 1.0220308 0.5673923 ) 76 O tau( 76) = ( 0.6502879 0.5943952 0.4052812 ) 77 O tau( 77) = ( 0.8550437 0.2184006 0.4052856 ) 78 O tau( 78) = ( 0.6050261 0.3203462 0.5673960 ) 79 O tau( 79) = ( 0.6448577 0.8591891 0.5673957 ) 80 O tau( 80) = ( 0.8948473 0.7572539 0.4052820 ) 81 O tau( 81) = ( 0.5995359 1.1331982 0.0810535 ) 82 O tau( 82) = ( 0.8494965 1.5608540 0.2431664 ) 83 O tau( 83) = ( 0.9001291 2.0996394 0.2431691 ) 84 O tau( 84) = ( 0.6502057 1.6720149 0.0810606 ) 85 O tau( 85) = ( 0.8549450 1.2960257 0.0810558 ) 86 O tau( 86) = ( 0.6049127 1.3979541 0.2431704 ) 87 O tau( 87) = ( 0.6447464 1.9367948 0.2431696 ) 88 O tau( 88) = ( 0.8947313 1.8348555 0.0810573 ) 89 O tau( 89) = ( 0.5995389 1.1332013 0.4052847 ) 90 O tau( 90) = ( 0.8495009 1.5608453 0.5673969 ) 91 O tau( 91) = ( 0.9001415 2.0996517 0.5673942 ) 92 O tau( 92) = ( 0.6501960 1.6720197 0.4052773 ) 93 O tau( 93) = ( 0.8549443 1.2960244 0.4052823 ) 94 O tau( 94) = ( 0.6049144 1.3979536 0.5673930 ) 95 O tau( 95) = ( 0.6447424 1.9367960 0.5673937 ) 96 O tau( 96) = ( 0.8947355 1.8348508 0.4052804 ) 97 H tau( 97) = ( 0.2012592 0.0875811 0.0810587 ) 98 H tau( 98) = ( 0.4512246 0.4512208 0.2431685 ) 99 H tau( 99) = ( 0.2986265 0.9900126 0.2431683 ) 100 H tau(100) = ( 0.0486590 0.6263584 0.0810565 ) 101 H tau(101) = ( 0.2012546 0.0875841 0.4052793 ) 102 H tau(102) = ( 0.4512229 0.4512197 0.5673947 ) 103 H tau(103) = ( 0.2986299 0.9900129 0.5673954 ) 104 H tau(104) = ( 0.0486615 0.6263568 0.4052811 ) 105 H tau(105) = ( 0.2011395 1.1651877 0.0810582 ) 106 H tau(106) = ( 0.4511789 1.5288277 0.2431718 ) 107 H tau(107) = ( 0.2985370 2.0676405 0.2431678 ) 108 H tau(108) = ( 0.0485814 1.7039796 0.0810565 ) 109 H tau(109) = ( 0.2011329 1.1651846 0.4052801 ) 110 H tau(110) = ( 0.4511921 1.5288262 0.5673919 ) 111 H tau(111) = ( 0.2985276 2.0676419 0.5673954 ) 112 H tau(112) = ( 0.0485794 1.7039779 0.4052816 ) 113 H tau(113) = ( 0.7012610 0.0875866 0.0810562 ) 114 H tau(114) = ( 0.9512201 0.4512182 0.2431686 ) 115 H tau(115) = ( 0.7986311 0.9900201 0.2431676 ) 116 H tau(116) = ( 0.5486620 0.6263588 0.0810556 ) 117 H tau(117) = ( 0.7012838 0.0875952 0.4052813 ) 118 H tau(118) = ( 0.9512236 0.4512193 0.5673949 ) 119 H tau(119) = ( 0.7986348 0.9900212 0.5673959 ) 120 H tau(120) = ( 0.5486593 0.6263618 0.4052826 ) 121 H tau(121) = ( 0.7011372 1.1651727 0.0810575 ) 122 H tau(122) = ( 0.9511310 1.5288475 0.2431712 ) 123 H tau(123) = ( 0.7985147 2.0676369 0.2431700 ) 124 H tau(124) = ( 0.5485784 1.7039682 0.0810527 ) 125 H tau(125) = ( 0.7011446 1.1651738 0.4052807 ) 126 H tau(126) = ( 0.9511477 1.5288375 0.5673924 ) 127 H tau(127) = ( 0.7985411 2.0676449 0.5673934 ) 128 H tau(128) = ( 0.5485696 1.7039714 0.4052854 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Feu tau( 1) = ( 0.0205692 0.4251023 0.1249999 ) 2 Fed tau( 2) = ( 0.2705677 0.3248781 0.3750003 ) 3 Fed tau( 3) = ( 0.4794261 0.0748824 0.3749975 ) 4 Feu tau( 4) = ( 0.2294288 0.1751083 0.1249969 ) 5 Feu tau( 5) = ( 0.0205679 0.4251032 0.6250000 ) 6 Fed tau( 6) = ( 0.2705676 0.3248734 0.8749992 ) 7 Fed tau( 7) = ( 0.4794257 0.0748867 0.8750020 ) 8 Feu tau( 8) = ( 0.2294313 0.1751088 0.6250026 ) 9 Feu tau( 9) = ( 0.0205703 0.9250941 0.1250001 ) 10 Fed tau( 10) = ( 0.2705958 0.8248780 0.3750003 ) 11 Fed tau( 11) = ( 0.4794294 0.5748842 0.3749960 ) 12 Feu tau( 12) = ( 0.2294526 0.6751040 0.1249998 ) 13 Feu tau( 13) = ( 0.0205709 0.9250943 0.6250000 ) 14 Fed tau( 14) = ( 0.2705968 0.8248776 0.8749999 ) 15 Fed tau( 15) = ( 0.4794294 0.5748846 0.8750037 ) 16 Feu tau( 16) = ( 0.2294509 0.6751005 0.6249999 ) 17 Feu tau( 17) = ( 0.5205662 0.4251003 0.1250005 ) 18 Fed tau( 18) = ( 0.7705751 0.3248732 0.3750002 ) 19 Fed tau( 19) = ( 0.9794191 0.0748866 0.3750014 ) 20 Feu tau( 20) = ( 0.7294331 0.1751044 0.1250003 ) 21 Feu tau( 21) = ( 0.5205662 0.4250986 0.6249994 ) 22 Fed tau( 22) = ( 0.7705748 0.3248757 0.8749999 ) 23 Fed tau( 23) = ( 0.9794200 0.0748825 0.8749976 ) 24 Feu tau( 24) = ( 0.7294323 0.1751041 0.6249985 ) 25 Feu tau( 25) = ( 0.5205916 0.9250962 0.1250026 ) 26 Fed tau( 26) = ( 0.7705882 0.8248767 0.3750004 ) 27 Fed tau( 27) = ( 0.9794398 0.5748913 0.3750005 ) 28 Feu tau( 28) = ( 0.7294435 0.6751013 0.1249964 ) 29 Feu tau( 29) = ( 0.5205889 0.9250938 0.6249970 ) 30 Fed tau( 30) = ( 0.7705881 0.8248772 0.8749999 ) 31 Fed tau( 31) = ( 0.9794425 0.5748886 0.8749992 ) 32 Feu tau( 32) = ( 0.7294422 0.6751014 0.6250035 ) 33 O tau( 33) = ( 0.0996547 0.0257883 0.1249946 ) 34 O tau( 34) = ( 0.3496438 0.2241967 0.3750035 ) 35 O tau( 35) = ( 0.4003409 0.4742110 0.3750012 ) 36 O tau( 36) = ( 0.1503495 0.2757910 0.1249932 ) 37 O tau( 37) = ( 0.3550666 0.1013342 0.1250020 ) 38 O tau( 38) = ( 0.1050618 0.1486373 0.3749990 ) 39 O tau( 39) = ( 0.1449442 0.3986539 0.3750021 ) 40 O tau( 40) = ( 0.3949217 0.3513536 0.1249966 ) 41 O tau( 41) = ( 0.0996521 0.0257881 0.6250053 ) 42 O tau( 42) = ( 0.3496436 0.2242007 0.8749959 ) 43 O tau( 43) = ( 0.4003417 0.4742118 0.8749985 ) 44 O tau( 44) = ( 0.1503499 0.2757903 0.6250059 ) 45 O tau( 45) = ( 0.3550663 0.1013351 0.6249965 ) 46 O tau( 46) = ( 0.1050565 0.1486366 0.8750007 ) 47 O tau( 47) = ( 0.1449503 0.3986522 0.8749973 ) 48 O tau( 48) = ( 0.3949190 0.3513526 0.6250036 ) 49 O tau( 49) = ( 0.0996609 0.5257918 0.1249913 ) 50 O tau( 50) = ( 0.3496638 0.7242096 0.3749915 ) 51 O tau( 51) = ( 0.4003598 0.9742107 0.3750031 ) 52 O tau( 52) = ( 0.1503969 0.7757855 0.1250028 ) 53 O tau( 53) = ( 0.3550825 0.6013385 0.1250002 ) 54 O tau( 54) = ( 0.1050690 0.6486459 0.3749980 ) 55 O tau( 55) = ( 0.1449469 0.8986518 0.3750009 ) 56 O tau( 56) = ( 0.3949341 0.8513532 0.1249989 ) 57 O tau( 57) = ( 0.0996587 0.5257882 0.6250087 ) 58 O tau( 58) = ( 0.3496695 0.7242081 0.8750086 ) 59 O tau( 59) = ( 0.4003559 0.9742083 0.8749960 ) 60 O tau( 60) = ( 0.1503754 0.7757932 0.6249971 ) 61 O tau( 61) = ( 0.3550876 0.6013368 0.6249999 ) 62 O tau( 62) = ( 0.1050651 0.6486435 0.8750018 ) 63 O tau( 63) = ( 0.1449506 0.8986525 0.8749985 ) 64 O tau( 64) = ( 0.3949325 0.8513537 0.6250012 ) 65 O tau( 65) = ( 0.5996511 0.0257894 0.1250010 ) 66 O tau( 66) = ( 0.8496483 0.2242017 0.3750010 ) 67 O tau( 67) = ( 0.9003430 0.4742058 0.3750036 ) 68 O tau( 68) = ( 0.6503525 0.2757934 0.1250003 ) 69 O tau( 69) = ( 0.8550678 0.1013358 0.1249942 ) 70 O tau( 70) = ( 0.6050542 0.1486363 0.3749973 ) 71 O tau( 71) = ( 0.6449506 0.3986526 0.3749983 ) 72 O tau( 72) = ( 0.8949248 0.3513562 0.1249990 ) 73 O tau( 73) = ( 0.5996631 0.0257909 0.6249980 ) 74 O tau( 74) = ( 0.8496479 0.2241998 0.8749985 ) 75 O tau( 75) = ( 0.9003440 0.4742100 0.8749965 ) 76 O tau( 76) = ( 0.6503501 0.2757923 0.6249990 ) 77 O tau( 77) = ( 0.8550666 0.1013352 0.6250058 ) 78 O tau( 78) = ( 0.6050596 0.1486368 0.8750022 ) 79 O tau( 79) = ( 0.6449477 0.3986534 0.8750017 ) 80 O tau( 80) = ( 0.8949266 0.3513568 0.6250002 ) 81 O tau( 81) = ( 0.5996546 0.5257904 0.1249956 ) 82 O tau( 82) = ( 0.8496599 0.7242175 0.3749959 ) 83 O tau( 83) = ( 0.9003490 0.9742076 0.3750000 ) 84 O tau( 84) = ( 0.6503808 0.7757949 0.1250065 ) 85 O tau( 85) = ( 0.8550807 0.6013404 0.1249992 ) 86 O tau( 86) = ( 0.6050591 0.6486340 0.3750020 ) 87 O tau( 87) = ( 0.6449492 0.8986496 0.3750007 ) 88 O tau( 88) = ( 0.8949235 0.8513510 0.1250014 ) 89 O tau( 89) = ( 0.5996575 0.5257918 0.6250044 ) 90 O tau( 90) = ( 0.8496643 0.7242135 0.8750036 ) 91 O tau( 91) = ( 0.9003614 0.9742132 0.8749995 ) 92 O tau( 92) = ( 0.6503711 0.7757971 0.6249931 ) 93 O tau( 93) = ( 0.8550801 0.6013398 0.6250006 ) 94 O tau( 94) = ( 0.6050608 0.6486337 0.8749976 ) 95 O tau( 95) = ( 0.6449453 0.8986502 0.8749987 ) 96 O tau( 96) = ( 0.8949277 0.8513488 0.6249978 ) 97 H tau( 97) = ( 0.2012684 0.0406366 0.1250036 ) 98 H tau( 98) = ( 0.4512719 0.2093610 0.3749990 ) 99 H tau( 99) = ( 0.2987302 0.4593540 0.3749987 ) 100 H tau(100) = ( 0.0487246 0.2906228 0.1250002 ) 101 H tau(101) = ( 0.2012637 0.0406380 0.6249961 ) 102 H tau(102) = ( 0.4512702 0.2093606 0.8750002 ) 103 H tau(103) = ( 0.2987336 0.4593541 0.8750013 ) 104 H tau(104) = ( 0.0487271 0.2906220 0.6249989 ) 105 H tau(105) = ( 0.2012615 0.5406331 0.1250028 ) 106 H tau(106) = ( 0.4513390 0.7093578 0.3750041 ) 107 H tau(107) = ( 0.2987535 0.9593604 0.3749980 ) 108 H tau(108) = ( 0.0487598 0.7906261 0.1250003 ) 109 H tau(109) = ( 0.2012550 0.5406317 0.6249973 ) 110 H tau(110) = ( 0.4513522 0.7093570 0.8749959 ) 111 H tau(111) = ( 0.2987441 0.9593611 0.8750013 ) 112 H tau(112) = ( 0.0487578 0.7906253 0.6249997 ) 113 H tau(113) = ( 0.7012701 0.0406391 0.1249997 ) 114 H tau(114) = ( 0.9512673 0.2093598 0.3749992 ) 115 H tau(115) = ( 0.7987347 0.4593574 0.3749977 ) 116 H tau(116) = ( 0.5487276 0.2906230 0.1249988 ) 117 H tau(117) = ( 0.7012929 0.0406431 0.6249992 ) 118 H tau(118) = ( 0.9512709 0.2093604 0.8750005 ) 119 H tau(119) = ( 0.7987385 0.4593580 0.8750020 ) 120 H tau(120) = ( 0.5487249 0.2906244 0.6250012 ) 121 H tau(121) = ( 0.7012592 0.5406262 0.1250018 ) 122 H tau(122) = ( 0.9512911 0.7093669 0.3750032 ) 123 H tau(123) = ( 0.7987312 0.9593588 0.3750014 ) 124 H tau(124) = ( 0.5487568 0.7906208 0.1249944 ) 125 H tau(125) = ( 0.7012666 0.5406267 0.6249983 ) 126 H tau(126) = ( 0.9513078 0.7093623 0.8749966 ) 127 H tau(127) = ( 0.7987576 0.9593625 0.8749981 ) 128 H tau(128) = ( 0.5487480 0.7906223 0.6250055 ) number of k points= 52 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3855342), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.7710683), wk = 0.0208333 k( 4) = ( 0.0000000 0.0773313 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.0773313 0.3855342), wk = 0.0416667 k( 6) = ( 0.0000000 0.0773313 -0.7710683), wk = 0.0416667 k( 7) = ( 0.0000000 0.1546627 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.1546627 0.3855342), wk = 0.0416667 k( 9) = ( 0.0000000 0.1546627 -0.7710683), wk = 0.0416667 k( 10) = ( 0.0000000 -0.2319940 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.2319940 0.3855342), wk = 0.0416667 k( 12) = ( 0.0000000 -0.2319940 -0.7710683), wk = 0.0208333 k( 13) = ( 0.2500000 0.0000262 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.0000262 0.3855342), wk = 0.0416667 k( 15) = ( 0.2500000 0.0000262 -0.7710683), wk = 0.0416667 k( 16) = ( 0.2500000 0.0773575 0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.0773575 0.3855342), wk = 0.0416667 k( 18) = ( 0.2500000 0.0773575 -0.7710683), wk = 0.0416667 k( 19) = ( 0.2500000 0.1546889 0.0000000), wk = 0.0416667 k( 20) = ( 0.2500000 0.1546889 0.3855342), wk = 0.0416667 k( 21) = ( 0.2500000 0.1546889 -0.7710683), wk = 0.0416667 k( 22) = ( 0.2500000 -0.2319678 0.0000000), wk = 0.0416667 k( 23) = ( 0.2500000 -0.2319678 0.3855342), wk = 0.0416667 k( 24) = ( 0.2500000 -0.2319678 -0.7710683), wk = 0.0416667 k( 25) = ( 0.2500000 -0.1546365 0.0000000), wk = 0.0416667 k( 26) = ( 0.2500000 -0.1546365 0.3855342), wk = 0.0416667 k( 27) = ( 0.2500000 -0.1546365 -0.7710683), wk = 0.0416667 k( 28) = ( 0.2500000 -0.0773052 0.0000000), wk = 0.0416667 k( 29) = ( 0.2500000 -0.0773052 0.3855342), wk = 0.0416667 k( 30) = ( 0.2500000 -0.0773052 -0.7710683), wk = 0.0416667 k( 31) = ( -0.5000000 -0.0000524 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 -0.0000524 0.3855342), wk = 0.0416667 k( 33) = ( -0.5000000 -0.0000524 -0.7710683), wk = 0.0208333 k( 34) = ( -0.5000000 0.0772790 0.0000000), wk = 0.0416667 k( 35) = ( -0.5000000 0.0772790 0.3855342), wk = 0.0416667 k( 36) = ( -0.5000000 0.0772790 -0.7710683), wk = 0.0416667 k( 37) = ( -0.5000000 0.1546103 0.0000000), wk = 0.0416667 k( 38) = ( -0.5000000 0.1546103 0.3855342), wk = 0.0416667 k( 39) = ( -0.5000000 0.1546103 -0.7710683), wk = 0.0416667 k( 40) = ( -0.5000000 -0.2320464 0.0000000), wk = 0.0208333 k( 41) = ( -0.5000000 -0.2320464 0.3855342), wk = 0.0416667 k( 42) = ( -0.5000000 -0.2320464 -0.7710683), wk = 0.0208333 k( 43) = ( 0.0000000 -0.0773313 0.3855342), wk = 0.0416667 k( 44) = ( 0.0000000 -0.1546627 0.3855342), wk = 0.0416667 k( 45) = ( -0.2500000 -0.0000262 0.3855342), wk = 0.0416667 k( 46) = ( -0.2500000 -0.0773575 0.3855342), wk = 0.0416667 k( 47) = ( -0.2500000 -0.1546889 0.3855342), wk = 0.0416667 k( 48) = ( -0.2500000 0.2319678 0.3855342), wk = 0.0416667 k( 49) = ( -0.2500000 0.1546365 0.3855342), wk = 0.0416667 k( 50) = ( -0.2500000 0.0773052 0.3855342), wk = 0.0416667 k( 51) = ( 0.5000000 -0.0772790 0.3855342), wk = 0.0416667 k( 52) = ( 0.5000000 -0.1546103 0.3855342), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0416667 k( 15) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0416667 k( 17) = ( 0.2500000 0.1666667 0.2500000), wk = 0.0416667 k( 18) = ( 0.2500000 0.1666667 -0.5000000), wk = 0.0416667 k( 19) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0416667 k( 20) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 21) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0416667 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 23) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0416667 k( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0416667 k( 26) = ( 0.2500000 -0.3333333 0.2500000), wk = 0.0416667 k( 27) = ( 0.2500000 -0.3333333 -0.5000000), wk = 0.0416667 k( 28) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0416667 k( 29) = ( 0.2500000 -0.1666667 0.2500000), wk = 0.0416667 k( 30) = ( 0.2500000 -0.1666667 -0.5000000), wk = 0.0416667 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0416667 k( 35) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0416667 k( 36) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0416667 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0416667 k( 38) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0416667 k( 39) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0416667 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 41) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0416667 k( 42) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.0000000 -0.1666667 0.2500000), wk = 0.0416667 k( 44) = ( 0.0000000 -0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( -0.2500000 0.0000000 0.2500000), wk = 0.0416667 k( 46) = ( -0.2500000 -0.1666667 0.2500000), wk = 0.0416667 k( 47) = ( -0.2500000 -0.3333333 0.2500000), wk = 0.0416667 k( 48) = ( -0.2500000 0.5000000 0.2500000), wk = 0.0416667 k( 49) = ( -0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 50) = ( -0.2500000 0.1666667 0.2500000), wk = 0.0416667 k( 51) = ( 0.5000000 -0.1666667 0.2500000), wk = 0.0416667 k( 52) = ( 0.5000000 -0.3333333 0.2500000), wk = 0.0416667 G cutoff = 3283.0653 (1101119 G-vectors) FFT grid: (120,250, 75) G cutoff = 1094.3551 ( 212047 G-vectors) smooth grid: ( 72,144, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 23.70 Mb ( 3348, 464) NL pseudopotentials 57.22 Mb ( 3348,1120) Each V/rho on FFT grid 4.58 Mb ( 300000) Each G-vector array 1.05 Mb ( 137640) G-vector shells 0.53 Mb ( 68981) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 7.93 Mb ( 1120, 464) Arrays for rho mixing 36.62 Mb ( 300000, 8) Initial potential from superposition of free atoms starting charge 911.99703, renormalised to 928.00000 Starting wfc are random total cpu time spent up to now is 653.89 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 8.8 total cpu time spent up to now is 25691.17 secs total energy = -10193.15113467 Ry Harris-Foulkes estimate = -10198.91838565 Ry estimated scf accuracy < 87.61538187 Ry iteration # 2 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 9.44E-03, avg # of iterations = 3.2 total cpu time spent up to now is 32781.21 secs total energy = -10167.78444054 Ry Harris-Foulkes estimate = -10199.32418621 Ry estimated scf accuracy < 69.36243053 Ry iteration # 3 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.47E-03, avg # of iterations = 4.7 total cpu time spent up to now is 44074.55 secs total energy = -10176.76292177 Ry Harris-Foulkes estimate = -10196.44339936 Ry estimated scf accuracy < 81.59387574 Ry iteration # 4 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.47E-03, avg # of iterations = 3.7 total cpu time spent up to now is 52888.78 secs total energy = -10190.94539096 Ry Harris-Foulkes estimate = -10190.89629586 Ry estimated scf accuracy < 6.52153458 Ry iteration # 5 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.8 total cpu time spent up to now is 62038.74 secs total energy = -10193.97543964 Ry Harris-Foulkes estimate = -10192.94329539 Ry estimated scf accuracy < 7.82181502 Ry iteration # 6 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 69314.35 secs total energy = -10193.34181099 Ry Harris-Foulkes estimate = -10194.40913737 Ry estimated scf accuracy < 14.60800186 Ry iteration # 7 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 76179.72 secs total energy = -10192.91632082 Ry Harris-Foulkes estimate = -10193.48380762 Ry estimated scf accuracy < 11.64203663 Ry iteration # 8 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 83012.90 secs total energy = -10193.20971234 Ry Harris-Foulkes estimate = -10193.08507440 Ry estimated scf accuracy < 10.86145163 Ry iteration # 9 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 89858.88 secs total energy = -10192.00703168 Ry Harris-Foulkes estimate = -10193.27301634 Ry estimated scf accuracy < 11.65325574 Ry iteration # 10 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.8 total cpu time spent up to now is 98933.60 secs total energy = -10193.13445340 Ry Harris-Foulkes estimate = -10193.85000893 Ry estimated scf accuracy < 15.82353389 Ry iteration # 11 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.1 total cpu time spent up to now is 105789.74 secs total energy = -10193.54431926 Ry Harris-Foulkes estimate = -10193.39126476 Ry estimated scf accuracy < 13.00280262 Ry iteration # 12 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 112489.50 secs total energy = -10193.56315759 Ry Harris-Foulkes estimate = -10193.58780236 Ry estimated scf accuracy < 13.34295102 Ry iteration # 13 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.0 total cpu time spent up to now is 119434.94 secs total energy = -10191.34237319 Ry Harris-Foulkes estimate = -10193.58749481 Ry estimated scf accuracy < 13.16482745 Ry iteration # 14 ecut= 35.00 Ry beta=0.10 CG style diagonalization ethr = 7.03E-04, avg # of iterations = 3.6 total cpu time spent up to now is 127741.43 secs total energy = -10191.56064171 Ry Harris-Foulkes estimate = -10192.32158961 Ry estimated scf accuracy < 4.89349113 Ry iteration # 15 ecut= 35.00 Ry beta=0.10 CG style diagonalization 8 total processes killed (some possibly by orterun during cleanup)