Program PWSCF v.6.5 starts on 18Dec2020 at 20:47:31 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), running on 64 processors MPI processes distributed on 2 nodes R & G space division: proc/nbgrp/npool/nimage = 64 Reading input from scf.in 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 file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized gamma-point specific algorithms are used Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( 0.2500 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1632 543 134 216376 41636 5198 Max 1635 546 136 216382 41642 5208 Sum 104503 34827 8695 13848153 2664937 333055 bravais-lattice index = 0 lattice parameter (alat) = 23.1009 a.u. unit-cell volume = 23103.8449 (a.u.)^3 number of atoms/cell = 128 number of atomic types = 3 number of electrons = 928.00 (up: 464.00, down: 464.00) number of Kohn-Sham states= 464 kinetic-energy cutoff = 90.0000 Ry charge density cutoff = 1080.0000 Ry convergence threshold = 2.6E-08 mixing beta = 0.1000 number of iterations used = 8 local-TF mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 23.100911 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) = ( 0.000000 2.278361 0.000000 ) a(3) = ( 0.000000 0.000000 0.822573 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 0.438912 0.000000 ) b(3) = ( 0.000000 0.000000 1.215698 ) PseudoPot. # 1 for Fe read from file: ./pseudo/Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: e86618425769142926afa95317d90200 Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: PSQ Using radial grid of 1191 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 0 coefficients PseudoPot. # 2 for H read from file: ./pseudo/H.pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: f52b6d4d1c606e5624b1dc7b2218f220 Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.1 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for O read from file: ./pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 0234752ac141de4415c5fc33072bef88 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 16.00 55.84700 Fe( 1.00) H 1.00 1.00794 H ( 1.00) O 6.00 15.99940 O ( 1.00) Starting magnetic structure atomic species magnetization Fe 0.000 H 0.000 O 0.000 No symmetry 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 ) Cartesian axes site n. atom positions (alat units) 1 Fe tau( 1) = ( 0.1875000 0.3580921 0.2923005 ) 2 Fe tau( 2) = ( 0.1875000 0.7378188 0.2923005 ) 3 Fe tau( 3) = ( 0.4375000 0.3580921 0.2923005 ) 4 Fe tau( 4) = ( 0.4375000 0.7378188 0.2923005 ) 5 Fe tau( 5) = ( 0.6875000 0.3580921 0.2923005 ) 6 Fe tau( 6) = ( 0.6875000 0.7378188 0.2923005 ) 7 Fe tau( 7) = ( 0.9375000 0.3580921 0.2923005 ) 8 Fe tau( 8) = ( 0.9375000 0.7378188 0.2923005 ) 9 Fe tau( 9) = ( 0.1875000 0.2114981 0.7035869 ) 10 Fe tau( 10) = ( 0.1875000 0.5912249 0.7035869 ) 11 Fe tau( 11) = ( 0.4375000 0.2114981 0.7035869 ) 12 Fe tau( 12) = ( 0.4375000 0.5912249 0.7035869 ) 13 Fe tau( 13) = ( 0.6875000 0.2114981 0.7035869 ) 14 Fe tau( 14) = ( 0.6875000 0.5912249 0.7035869 ) 15 Fe tau( 15) = ( 0.9375000 0.2114981 0.7035869 ) 16 Fe tau( 16) = ( 0.9375000 0.5912249 0.7035869 ) 17 Fe tau( 17) = ( 0.0625000 0.0216347 0.5302725 ) 18 Fe tau( 18) = ( 0.0625000 0.4013616 0.5302725 ) 19 Fe tau( 19) = ( 0.3125000 0.0216347 0.5302725 ) 20 Fe tau( 20) = ( 0.3125000 0.4013616 0.5302725 ) 21 Fe tau( 21) = ( 0.5625000 0.0216347 0.5302725 ) 22 Fe tau( 22) = ( 0.5625000 0.4013616 0.5302725 ) 23 Fe tau( 23) = ( 0.8125000 0.0216347 0.5302725 ) 24 Fe tau( 24) = ( 0.8125000 0.4013616 0.5302725 ) 25 Fe tau( 25) = ( 0.0625000 0.1682287 0.1189860 ) 26 Fe tau( 26) = ( 0.0625000 0.5479555 0.1189860 ) 27 Fe tau( 27) = ( 0.3125000 0.1682287 0.1189860 ) 28 Fe tau( 28) = ( 0.3125000 0.5479555 0.1189860 ) 29 Fe tau( 29) = ( 0.5625000 0.1682287 0.1189860 ) 30 Fe tau( 30) = ( 0.5625000 0.5479555 0.1189860 ) 31 Fe tau( 31) = ( 0.8125000 0.1682287 0.1189860 ) 32 Fe tau( 32) = ( 0.8125000 0.5479555 0.1189860 ) 33 H tau( 33) = ( 0.0625000 0.1504548 0.3364809 ) 34 H tau( 34) = ( 0.0625000 0.5301816 0.3364809 ) 35 H tau( 35) = ( 0.3125000 0.1504548 0.3364809 ) 36 H tau( 36) = ( 0.3125000 0.5301816 0.3364809 ) 37 H tau( 37) = ( 0.5625000 0.1504548 0.3364809 ) 38 H tau( 38) = ( 0.5625000 0.5301816 0.3364809 ) 39 H tau( 39) = ( 0.8125000 0.1504548 0.3364809 ) 40 H tau( 40) = ( 0.8125000 0.5301816 0.3364809 ) 41 H tau( 41) = ( 0.0625000 0.0394086 0.7477673 ) 42 H tau( 42) = ( 0.0625000 0.4191354 0.7477673 ) 43 H tau( 43) = ( 0.3125000 0.0394086 0.7477673 ) 44 H tau( 44) = ( 0.3125000 0.4191354 0.7477673 ) 45 H tau( 45) = ( 0.5625000 0.0394086 0.7477673 ) 46 H tau( 46) = ( 0.5625000 0.4191354 0.7477673 ) 47 H tau( 47) = ( 0.8125000 0.0394086 0.7477673 ) 48 H tau( 48) = ( 0.8125000 0.4191354 0.7477673 ) 49 H tau( 49) = ( 0.1875000 0.2292720 0.4860921 ) 50 H tau( 50) = ( 0.1875000 0.6089988 0.4860921 ) 51 H tau( 51) = ( 0.4375000 0.2292720 0.4860921 ) 52 H tau( 52) = ( 0.4375000 0.6089988 0.4860921 ) 53 H tau( 53) = ( 0.6875000 0.2292720 0.4860921 ) 54 H tau( 54) = ( 0.6875000 0.6089988 0.4860921 ) 55 H tau( 55) = ( 0.9375000 0.2292720 0.4860921 ) 56 H tau( 56) = ( 0.9375000 0.6089988 0.4860921 ) 57 H tau( 57) = ( 0.1875000 0.3403182 0.0748056 ) 58 H tau( 58) = ( 0.1875000 0.7200450 0.0748056 ) 59 H tau( 59) = ( 0.4375000 0.3403182 0.0748056 ) 60 H tau( 60) = ( 0.4375000 0.7200450 0.0748056 ) 61 H tau( 61) = ( 0.6875000 0.3403182 0.0748056 ) 62 H tau( 62) = ( 0.6875000 0.7200450 0.0748056 ) 63 H tau( 63) = ( 0.9375000 0.3403182 0.0748056 ) 64 H tau( 64) = ( 0.9375000 0.7200450 0.0748056 ) 65 O tau( 65) = ( 0.0625000 0.2621150 0.2502999 ) 66 O tau( 66) = ( 0.0625000 0.6418418 0.2502999 ) 67 O tau( 67) = ( 0.3125000 0.2621150 0.2502999 ) 68 O tau( 68) = ( 0.3125000 0.6418418 0.2502999 ) 69 O tau( 69) = ( 0.5625000 0.2621150 0.2502999 ) 70 O tau( 70) = ( 0.5625000 0.6418418 0.2502999 ) 71 O tau( 71) = ( 0.8125000 0.2621150 0.2502999 ) 72 O tau( 72) = ( 0.8125000 0.6418418 0.2502999 ) 73 O tau( 73) = ( 0.0625000 0.3074752 0.6615863 ) 74 O tau( 74) = ( 0.0625000 0.6872021 0.6615863 ) 75 O tau( 75) = ( 0.3125000 0.3074752 0.6615863 ) 76 O tau( 76) = ( 0.3125000 0.6872021 0.6615863 ) 77 O tau( 77) = ( 0.5625000 0.3074752 0.6615863 ) 78 O tau( 78) = ( 0.5625000 0.6872021 0.6615863 ) 79 O tau( 79) = ( 0.8125000 0.3074752 0.6615863 ) 80 O tau( 80) = ( 0.8125000 0.6872021 0.6615863 ) 81 O tau( 81) = ( 0.1875000 0.1176118 0.5722730 ) 82 O tau( 82) = ( 0.1875000 0.4973386 0.5722730 ) 83 O tau( 83) = ( 0.4375000 0.1176118 0.5722730 ) 84 O tau( 84) = ( 0.4375000 0.4973386 0.5722730 ) 85 O tau( 85) = ( 0.6875000 0.1176118 0.5722730 ) 86 O tau( 86) = ( 0.6875000 0.4973386 0.5722730 ) 87 O tau( 87) = ( 0.9375000 0.1176118 0.5722730 ) 88 O tau( 88) = ( 0.9375000 0.4973386 0.5722730 ) 89 O tau( 89) = ( 0.1875000 0.0722516 0.1609866 ) 90 O tau( 90) = ( 0.1875000 0.4519783 0.1609866 ) 91 O tau( 91) = ( 0.4375000 0.0722516 0.1609866 ) 92 O tau( 92) = ( 0.4375000 0.4519783 0.1609866 ) 93 O tau( 93) = ( 0.6875000 0.0722516 0.1609866 ) 94 O tau( 94) = ( 0.6875000 0.4519783 0.1609866 ) 95 O tau( 95) = ( 0.9375000 0.0722516 0.1609866 ) 96 O tau( 96) = ( 0.9375000 0.4519783 0.1609866 ) 97 O tau( 97) = ( 0.0625000 0.0733945 0.3646433 ) 98 O tau( 98) = ( 0.0625000 0.4531214 0.3646433 ) 99 O tau( 99) = ( 0.3125000 0.0733945 0.3646433 ) 100 O tau( 100) = ( 0.3125000 0.4531214 0.3646433 ) 101 O tau( 101) = ( 0.5625000 0.0733945 0.3646433 ) 102 O tau( 102) = ( 0.5625000 0.4531214 0.3646433 ) 103 O tau( 103) = ( 0.8125000 0.0733945 0.3646433 ) 104 O tau( 104) = ( 0.8125000 0.4531214 0.3646433 ) 105 O tau( 105) = ( 0.0625000 0.1164688 0.7759298 ) 106 O tau( 106) = ( 0.0625000 0.4961957 0.7759298 ) 107 O tau( 107) = ( 0.3125000 0.1164688 0.7759298 ) 108 O tau( 108) = ( 0.3125000 0.4961957 0.7759298 ) 109 O tau( 109) = ( 0.5625000 0.1164688 0.7759298 ) 110 O tau( 110) = ( 0.5625000 0.4961957 0.7759298 ) 111 O tau( 111) = ( 0.8125000 0.1164688 0.7759298 ) 112 O tau( 112) = ( 0.8125000 0.4961957 0.7759298 ) 113 O tau( 113) = ( 0.1875000 0.3063323 0.4579296 ) 114 O tau( 114) = ( 0.1875000 0.6860591 0.4579296 ) 115 O tau( 115) = ( 0.4375000 0.3063323 0.4579296 ) 116 O tau( 116) = ( 0.4375000 0.6860591 0.4579296 ) 117 O tau( 117) = ( 0.6875000 0.3063323 0.4579296 ) 118 O tau( 118) = ( 0.6875000 0.6860591 0.4579296 ) 119 O tau( 119) = ( 0.9375000 0.3063323 0.4579296 ) 120 O tau( 120) = ( 0.9375000 0.6860591 0.4579296 ) 121 O tau( 121) = ( 0.1875000 0.2632579 0.0466432 ) 122 O tau( 122) = ( 0.1875000 0.6429847 0.0466432 ) 123 O tau( 123) = ( 0.4375000 0.2632579 0.0466432 ) 124 O tau( 124) = ( 0.4375000 0.6429847 0.0466432 ) 125 O tau( 125) = ( 0.6875000 0.2632579 0.0466432 ) 126 O tau( 126) = ( 0.6875000 0.6429847 0.0466432 ) 127 O tau( 127) = ( 0.9375000 0.2632579 0.0466432 ) 128 O tau( 128) = ( 0.9375000 0.6429847 0.0466432 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Fe tau( 1) = ( 0.1875000 0.1571709 0.3553490 ) 2 Fe tau( 2) = ( 0.1875000 0.3238376 0.3553490 ) 3 Fe tau( 3) = ( 0.4375000 0.1571709 0.3553490 ) 4 Fe tau( 4) = ( 0.4375000 0.3238376 0.3553490 ) 5 Fe tau( 5) = ( 0.6875000 0.1571709 0.3553490 ) 6 Fe tau( 6) = ( 0.6875000 0.3238376 0.3553490 ) 7 Fe tau( 7) = ( 0.9375000 0.1571709 0.3553490 ) 8 Fe tau( 8) = ( 0.9375000 0.3238376 0.3553490 ) 9 Fe tau( 9) = ( 0.1875000 0.0928291 0.8553490 ) 10 Fe tau( 10) = ( 0.1875000 0.2594957 0.8553490 ) 11 Fe tau( 11) = ( 0.4375000 0.0928291 0.8553490 ) 12 Fe tau( 12) = ( 0.4375000 0.2594957 0.8553490 ) 13 Fe tau( 13) = ( 0.6875000 0.0928291 0.8553490 ) 14 Fe tau( 14) = ( 0.6875000 0.2594957 0.8553490 ) 15 Fe tau( 15) = ( 0.9375000 0.0928291 0.8553490 ) 16 Fe tau( 16) = ( 0.9375000 0.2594957 0.8553490 ) 17 Fe tau( 17) = ( 0.0625000 0.0094958 0.6446510 ) 18 Fe tau( 18) = ( 0.0625000 0.1761624 0.6446510 ) 19 Fe tau( 19) = ( 0.3125000 0.0094958 0.6446510 ) 20 Fe tau( 20) = ( 0.3125000 0.1761624 0.6446510 ) 21 Fe tau( 21) = ( 0.5625000 0.0094958 0.6446510 ) 22 Fe tau( 22) = ( 0.5625000 0.1761624 0.6446510 ) 23 Fe tau( 23) = ( 0.8125000 0.0094958 0.6446510 ) 24 Fe tau( 24) = ( 0.8125000 0.1761624 0.6446510 ) 25 Fe tau( 25) = ( 0.0625000 0.0738376 0.1446510 ) 26 Fe tau( 26) = ( 0.0625000 0.2405042 0.1446510 ) 27 Fe tau( 27) = ( 0.3125000 0.0738376 0.1446510 ) 28 Fe tau( 28) = ( 0.3125000 0.2405042 0.1446510 ) 29 Fe tau( 29) = ( 0.5625000 0.0738376 0.1446510 ) 30 Fe tau( 30) = ( 0.5625000 0.2405042 0.1446510 ) 31 Fe tau( 31) = ( 0.8125000 0.0738376 0.1446510 ) 32 Fe tau( 32) = ( 0.8125000 0.2405042 0.1446510 ) 33 H tau( 33) = ( 0.0625000 0.0660364 0.4090590 ) 34 H tau( 34) = ( 0.0625000 0.2327031 0.4090590 ) 35 H tau( 35) = ( 0.3125000 0.0660364 0.4090590 ) 36 H tau( 36) = ( 0.3125000 0.2327031 0.4090590 ) 37 H tau( 37) = ( 0.5625000 0.0660364 0.4090590 ) 38 H tau( 38) = ( 0.5625000 0.2327031 0.4090590 ) 39 H tau( 39) = ( 0.8125000 0.0660364 0.4090590 ) 40 H tau( 40) = ( 0.8125000 0.2327031 0.4090590 ) 41 H tau( 41) = ( 0.0625000 0.0172969 0.9090590 ) 42 H tau( 42) = ( 0.0625000 0.1839636 0.9090590 ) 43 H tau( 43) = ( 0.3125000 0.0172969 0.9090590 ) 44 H tau( 44) = ( 0.3125000 0.1839636 0.9090590 ) 45 H tau( 45) = ( 0.5625000 0.0172969 0.9090590 ) 46 H tau( 46) = ( 0.5625000 0.1839636 0.9090590 ) 47 H tau( 47) = ( 0.8125000 0.0172969 0.9090590 ) 48 H tau( 48) = ( 0.8125000 0.1839636 0.9090590 ) 49 H tau( 49) = ( 0.1875000 0.1006303 0.5909410 ) 50 H tau( 50) = ( 0.1875000 0.2672969 0.5909410 ) 51 H tau( 51) = ( 0.4375000 0.1006303 0.5909410 ) 52 H tau( 52) = ( 0.4375000 0.2672969 0.5909410 ) 53 H tau( 53) = ( 0.6875000 0.1006303 0.5909410 ) 54 H tau( 54) = ( 0.6875000 0.2672969 0.5909410 ) 55 H tau( 55) = ( 0.9375000 0.1006303 0.5909410 ) 56 H tau( 56) = ( 0.9375000 0.2672969 0.5909410 ) 57 H tau( 57) = ( 0.1875000 0.1493697 0.0909410 ) 58 H tau( 58) = ( 0.1875000 0.3160364 0.0909410 ) 59 H tau( 59) = ( 0.4375000 0.1493697 0.0909410 ) 60 H tau( 60) = ( 0.4375000 0.3160364 0.0909410 ) 61 H tau( 61) = ( 0.6875000 0.1493697 0.0909410 ) 62 H tau( 62) = ( 0.6875000 0.3160364 0.0909410 ) 63 H tau( 63) = ( 0.9375000 0.1493697 0.0909410 ) 64 H tau( 64) = ( 0.9375000 0.3160364 0.0909410 ) 65 O tau( 65) = ( 0.0625000 0.1150454 0.3042890 ) 66 O tau( 66) = ( 0.0625000 0.2817121 0.3042890 ) 67 O tau( 67) = ( 0.3125000 0.1150454 0.3042890 ) 68 O tau( 68) = ( 0.3125000 0.2817121 0.3042890 ) 69 O tau( 69) = ( 0.5625000 0.1150454 0.3042890 ) 70 O tau( 70) = ( 0.5625000 0.2817121 0.3042890 ) 71 O tau( 71) = ( 0.8125000 0.1150454 0.3042890 ) 72 O tau( 72) = ( 0.8125000 0.2817121 0.3042890 ) 73 O tau( 73) = ( 0.0625000 0.1349546 0.8042890 ) 74 O tau( 74) = ( 0.0625000 0.3016213 0.8042890 ) 75 O tau( 75) = ( 0.3125000 0.1349546 0.8042890 ) 76 O tau( 76) = ( 0.3125000 0.3016213 0.8042890 ) 77 O tau( 77) = ( 0.5625000 0.1349546 0.8042890 ) 78 O tau( 78) = ( 0.5625000 0.3016213 0.8042890 ) 79 O tau( 79) = ( 0.8125000 0.1349546 0.8042890 ) 80 O tau( 80) = ( 0.8125000 0.3016213 0.8042890 ) 81 O tau( 81) = ( 0.1875000 0.0516212 0.6957110 ) 82 O tau( 82) = ( 0.1875000 0.2182879 0.6957110 ) 83 O tau( 83) = ( 0.4375000 0.0516212 0.6957110 ) 84 O tau( 84) = ( 0.4375000 0.2182879 0.6957110 ) 85 O tau( 85) = ( 0.6875000 0.0516212 0.6957110 ) 86 O tau( 86) = ( 0.6875000 0.2182879 0.6957110 ) 87 O tau( 87) = ( 0.9375000 0.0516212 0.6957110 ) 88 O tau( 88) = ( 0.9375000 0.2182879 0.6957110 ) 89 O tau( 89) = ( 0.1875000 0.0317121 0.1957110 ) 90 O tau( 90) = ( 0.1875000 0.1983787 0.1957110 ) 91 O tau( 91) = ( 0.4375000 0.0317121 0.1957110 ) 92 O tau( 92) = ( 0.4375000 0.1983787 0.1957110 ) 93 O tau( 93) = ( 0.6875000 0.0317121 0.1957110 ) 94 O tau( 94) = ( 0.6875000 0.1983787 0.1957110 ) 95 O tau( 95) = ( 0.9375000 0.0317121 0.1957110 ) 96 O tau( 96) = ( 0.9375000 0.1983787 0.1957110 ) 97 O tau( 97) = ( 0.0625000 0.0322138 0.4432960 ) 98 O tau( 98) = ( 0.0625000 0.1988804 0.4432960 ) 99 O tau( 99) = ( 0.3125000 0.0322138 0.4432960 ) 100 O tau( 100) = ( 0.3125000 0.1988804 0.4432960 ) 101 O tau( 101) = ( 0.5625000 0.0322138 0.4432960 ) 102 O tau( 102) = ( 0.5625000 0.1988804 0.4432960 ) 103 O tau( 103) = ( 0.8125000 0.0322138 0.4432960 ) 104 O tau( 104) = ( 0.8125000 0.1988804 0.4432960 ) 105 O tau( 105) = ( 0.0625000 0.0511196 0.9432960 ) 106 O tau( 106) = ( 0.0625000 0.2177863 0.9432960 ) 107 O tau( 107) = ( 0.3125000 0.0511196 0.9432960 ) 108 O tau( 108) = ( 0.3125000 0.2177863 0.9432960 ) 109 O tau( 109) = ( 0.5625000 0.0511196 0.9432960 ) 110 O tau( 110) = ( 0.5625000 0.2177863 0.9432960 ) 111 O tau( 111) = ( 0.8125000 0.0511196 0.9432960 ) 112 O tau( 112) = ( 0.8125000 0.2177863 0.9432960 ) 113 O tau( 113) = ( 0.1875000 0.1344529 0.5567040 ) 114 O tau( 114) = ( 0.1875000 0.3011196 0.5567040 ) 115 O tau( 115) = ( 0.4375000 0.1344529 0.5567040 ) 116 O tau( 116) = ( 0.4375000 0.3011196 0.5567040 ) 117 O tau( 117) = ( 0.6875000 0.1344529 0.5567040 ) 118 O tau( 118) = ( 0.6875000 0.3011196 0.5567040 ) 119 O tau( 119) = ( 0.9375000 0.1344529 0.5567040 ) 120 O tau( 120) = ( 0.9375000 0.3011196 0.5567040 ) 121 O tau( 121) = ( 0.1875000 0.1155471 0.0567040 ) 122 O tau( 122) = ( 0.1875000 0.2822137 0.0567040 ) 123 O tau( 123) = ( 0.4375000 0.1155471 0.0567040 ) 124 O tau( 124) = ( 0.4375000 0.2822137 0.0567040 ) 125 O tau( 125) = ( 0.6875000 0.1155471 0.0567040 ) 126 O tau( 126) = ( 0.6875000 0.2822137 0.0567040 ) 127 O tau( 127) = ( 0.9375000 0.1155471 0.0567040 ) 128 O tau( 128) = ( 0.9375000 0.2822137 0.0567040 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 6924077 G-vectors FFT dimensions: ( 243, 576, 200) Smooth grid: 1332469 G-vectors FFT dimensions: ( 144, 320, 120) Dynamical RAM for wfc: 18.42 MB Dynamical RAM for wfc (w. buffer): 55.27 MB Dynamical RAM for str. fact: 4.95 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 45.74 MB Dynamical RAM for qrad: 29.05 MB Dynamical RAM for rho,v,vnew: 35.53 MB Dynamical RAM for rhoin: 11.84 MB Dynamical RAM for rho*nmix: 52.83 MB Dynamical RAM for G-vectors: 6.35 MB Dynamical RAM for h,s,v(r/c): 78.84 MB Dynamical RAM for : 4.08 MB Dynamical RAM for psi: 73.69 MB Dynamical RAM for hpsi: 73.69 MB Dynamical RAM for spsi: 73.69 MB Dynamical RAM for wfcinit/wfcrot: 67.25 MB Dynamical RAM for addusdens: 414.37 MB Dynamical RAM for addusforce: 940.34 MB Dynamical RAM for addusstress: 334.30 MB Estimated static dynamical RAM per process > 273.79 MB Estimated max dynamical RAM per process > 1.19 GB Estimated total dynamical RAM > 75.88 GB Generating pointlists ... new r_m : 0.0666 (alat units) 1.5382 (a.u.) for type 1 new r_m : 0.0338 (alat units) 0.7818 (a.u.) for type 2 new r_m : 0.0338 (alat units) 0.7818 (a.u.) for type 3 Check: negative core charge= -0.000002 Initial potential from superposition of free atoms starting charge 927.98557, renormalised to 928.00000 Starting wfcs are 704 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 48 nodes for type: 1 PAW data deallocated on 32 nodes for type: 3 total cpu time spent up to now is 36.0 secs Self-consistent Calculation iteration # 1 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 63.4 secs total energy = -13238.98517486 Ry Harris-Foulkes estimate = -13241.30710077 Ry estimated scf accuracy < 42.96483765 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.34 Bohr mag/cell iteration # 2 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 1.0 total cpu time spent up to now is 88.9 secs total energy = -13229.89077475 Ry Harris-Foulkes estimate = -13239.55892842 Ry estimated scf accuracy < 33.76865145 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.29 Bohr mag/cell iteration # 3 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 128.3 secs total energy = -13240.92125505 Ry Harris-Foulkes estimate = -13247.41336018 Ry estimated scf accuracy < 186.68695617 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.45 Bohr mag/cell iteration # 4 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 153.9 secs total energy = -13239.45970957 Ry Harris-Foulkes estimate = -13241.35319076 Ry estimated scf accuracy < 160.88022209 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.44 Bohr mag/cell iteration # 5 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 179.5 secs total energy = -13232.73295406 Ry Harris-Foulkes estimate = -13239.68588149 Ry estimated scf accuracy < 149.34140679 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.44 Bohr mag/cell iteration # 6 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 7.5 total cpu time spent up to now is 215.2 secs total energy = -13240.23689696 Ry Harris-Foulkes estimate = -13238.53187533 Ry estimated scf accuracy < 45.82753236 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.79 Bohr mag/cell iteration # 7 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 10.5 total cpu time spent up to now is 252.0 secs total energy = -13245.51510369 Ry Harris-Foulkes estimate = -13244.51664183 Ry estimated scf accuracy < 316.42983683 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.35 Bohr mag/cell iteration # 8 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 1.5 total cpu time spent up to now is 278.1 secs total energy = -13246.00786532 Ry Harris-Foulkes estimate = -13245.73064144 Ry estimated scf accuracy < 320.71299998 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.22 Bohr mag/cell iteration # 9 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 1.0 total cpu time spent up to now is 303.7 secs total energy = -13232.68934427 Ry Harris-Foulkes estimate = -13246.11426119 Ry estimated scf accuracy < 326.51774588 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.17 Bohr mag/cell iteration # 10 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 8.5 total cpu time spent up to now is 340.5 secs total energy = -13240.56843574 Ry Harris-Foulkes estimate = -13239.04143793 Ry estimated scf accuracy < 28.71759844 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.06 Bohr mag/cell iteration # 11 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.5 total cpu time spent up to now is 367.5 secs total energy = -13235.48140881 Ry Harris-Foulkes estimate = -13241.13380680 Ry estimated scf accuracy < 41.96032888 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.39 Bohr mag/cell iteration # 12 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 400.8 secs total energy = -13239.10850764 Ry Harris-Foulkes estimate = -13240.02877866 Ry estimated scf accuracy < 156.35586590 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.91 Bohr mag/cell iteration # 13 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 426.5 secs total energy = -13240.10141294 Ry Harris-Foulkes estimate = -13239.29630086 Ry estimated scf accuracy < 150.81636509 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 14 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 452.1 secs total energy = -13235.33624682 Ry Harris-Foulkes estimate = -13240.39570166 Ry estimated scf accuracy < 152.74623882 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.68 Bohr mag/cell iteration # 15 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 3.0 total cpu time spent up to now is 479.7 secs total energy = -13232.37749731 Ry Harris-Foulkes estimate = -13236.10319908 Ry estimated scf accuracy < 118.56496460 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.80 Bohr mag/cell iteration # 16 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.5 total cpu time spent up to now is 516.8 secs total energy = -13227.56536562 Ry Harris-Foulkes estimate = -13245.61651509 Ry estimated scf accuracy < 302.09981879 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.43 Bohr mag/cell iteration # 17 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 552.8 secs total energy = -13239.67695140 Ry Harris-Foulkes estimate = -13239.02382344 Ry estimated scf accuracy < 69.13598097 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.49 Bohr mag/cell iteration # 18 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 578.5 secs total energy = -13238.93888650 Ry Harris-Foulkes estimate = -13239.87271370 Ry estimated scf accuracy < 76.67962707 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.50 Bohr mag/cell iteration # 19 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 604.1 secs total energy = -13240.57807223 Ry Harris-Foulkes estimate = -13239.05026870 Ry estimated scf accuracy < 73.38030342 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.51 Bohr mag/cell iteration # 20 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 629.8 secs total energy = -13240.96588340 Ry Harris-Foulkes estimate = -13240.81130172 Ry estimated scf accuracy < 87.30896406 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.56 Bohr mag/cell iteration # 21 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 662.2 secs total energy = -13242.23566718 Ry Harris-Foulkes estimate = -13243.46844462 Ry estimated scf accuracy < 282.58329641 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.71 Bohr mag/cell iteration # 22 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 688.8 secs total energy = -13240.28818170 Ry Harris-Foulkes estimate = -13242.34510916 Ry estimated scf accuracy < 274.42866122 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.66 Bohr mag/cell iteration # 23 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 720.6 secs total energy = -13240.49662204 Ry Harris-Foulkes estimate = -13242.23137994 Ry estimated scf accuracy < 255.49236488 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.08 Bohr mag/cell iteration # 24 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.5 total cpu time spent up to now is 746.8 secs total energy = -13246.07528618 Ry Harris-Foulkes estimate = -13240.64474896 Ry estimated scf accuracy < 243.52866520 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 25 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 9.5 total cpu time spent up to now is 782.2 secs total energy = -13228.40569143 Ry Harris-Foulkes estimate = -13250.54404205 Ry estimated scf accuracy < 402.55382496 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.59 Bohr mag/cell iteration # 26 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 8.0 total cpu time spent up to now is 825.5 secs total energy = -13226.54294109 Ry Harris-Foulkes estimate = -13244.37396170 Ry estimated scf accuracy < 288.19622086 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.46 Bohr mag/cell iteration # 27 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.0 total cpu time spent up to now is 865.3 secs total energy = -13242.08567621 Ry Harris-Foulkes estimate = -13244.74391873 Ry estimated scf accuracy < 342.21765857 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.47 Bohr mag/cell iteration # 28 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 890.9 secs total energy = -13241.45151994 Ry Harris-Foulkes estimate = -13242.19518061 Ry estimated scf accuracy < 334.75746632 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.47 Bohr mag/cell iteration # 29 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 916.6 secs total energy = -13244.64271443 Ry Harris-Foulkes estimate = -13241.52988429 Ry estimated scf accuracy < 329.54133725 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.52 Bohr mag/cell iteration # 30 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 942.2 secs total energy = -13242.10282087 Ry Harris-Foulkes estimate = -13244.77500131 Ry estimated scf accuracy < 337.20960783 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 31 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 967.9 secs total energy = -13235.41685791 Ry Harris-Foulkes estimate = -13242.28291227 Ry estimated scf accuracy < 324.15152158 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.48 Bohr mag/cell iteration # 32 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 8.0 total cpu time spent up to now is 1007.9 secs total energy = -13235.52056997 Ry Harris-Foulkes estimate = -13247.72094755 Ry estimated scf accuracy < 312.16412953 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.72 Bohr mag/cell iteration # 33 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 10.0 total cpu time spent up to now is 1046.0 secs total energy = -13241.06216037 Ry Harris-Foulkes estimate = -13240.35172800 Ry estimated scf accuracy < 168.65050809 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.05 Bohr mag/cell iteration # 34 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1071.6 secs total energy = -13237.86466911 Ry Harris-Foulkes estimate = -13241.22604267 Ry estimated scf accuracy < 173.93439693 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.96 Bohr mag/cell iteration # 35 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.0 total cpu time spent up to now is 1105.0 secs total energy = -13232.92559428 Ry Harris-Foulkes estimate = -13241.13541369 Ry estimated scf accuracy < 250.11056536 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.83 Bohr mag/cell iteration # 36 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.0 total cpu time spent up to now is 1141.9 secs total energy = -13236.72101484 Ry Harris-Foulkes estimate = -13239.84892635 Ry estimated scf accuracy < 165.15819890 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.06 Bohr mag/cell iteration # 37 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 1168.6 secs total energy = -13230.66638545 Ry Harris-Foulkes estimate = -13237.09068164 Ry estimated scf accuracy < 146.32265727 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.97 Bohr mag/cell iteration # 38 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 1206.7 secs total energy = -13237.64300664 Ry Harris-Foulkes estimate = -13243.29024781 Ry estimated scf accuracy < 223.05143980 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.54 Bohr mag/cell iteration # 39 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 1236.6 secs total energy = -13237.63921938 Ry Harris-Foulkes estimate = -13238.61390084 Ry estimated scf accuracy < 186.40022261 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.76 Bohr mag/cell iteration # 40 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.5 total cpu time spent up to now is 1265.4 secs total energy = -13237.38462214 Ry Harris-Foulkes estimate = -13238.22392075 Ry estimated scf accuracy < 154.32588746 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.64 Bohr mag/cell iteration # 41 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.5 total cpu time spent up to now is 1291.5 secs total energy = -13235.33329383 Ry Harris-Foulkes estimate = -13237.61947721 Ry estimated scf accuracy < 145.42939990 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.51 Bohr mag/cell iteration # 42 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.5 total cpu time spent up to now is 1325.0 secs total energy = -13237.14111236 Ry Harris-Foulkes estimate = -13238.64243647 Ry estimated scf accuracy < 66.58007377 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.08 Bohr mag/cell iteration # 43 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1350.6 secs total energy = -13235.45428987 Ry Harris-Foulkes estimate = -13237.34161299 Ry estimated scf accuracy < 54.57106748 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.03 Bohr mag/cell iteration # 44 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 1383.1 secs total energy = -13239.40692365 Ry Harris-Foulkes estimate = -13241.63469192 Ry estimated scf accuracy < 278.99190380 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.71 Bohr mag/cell iteration # 45 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1408.8 secs total energy = -13236.87190071 Ry Harris-Foulkes estimate = -13239.49575589 Ry estimated scf accuracy < 265.38509604 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.69 Bohr mag/cell iteration # 46 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.0 total cpu time spent up to now is 1441.1 secs total energy = -13240.88848219 Ry Harris-Foulkes estimate = -13238.69413390 Ry estimated scf accuracy < 69.82179127 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.82 Bohr mag/cell iteration # 47 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.5 total cpu time spent up to now is 1476.3 secs total energy = -13240.12530736 Ry Harris-Foulkes estimate = -13246.52884491 Ry estimated scf accuracy < 361.22868565 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.45 Bohr mag/cell iteration # 48 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 1504.7 secs total energy = -13239.30211109 Ry Harris-Foulkes estimate = -13240.45851813 Ry estimated scf accuracy < 322.09160973 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.62 Bohr mag/cell iteration # 49 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1530.3 secs total energy = -13238.22959416 Ry Harris-Foulkes estimate = -13239.49023988 Ry estimated scf accuracy < 310.50127078 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.75 Bohr mag/cell iteration # 50 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 8.0 total cpu time spent up to now is 1566.3 secs total energy = -13238.59384116 Ry Harris-Foulkes estimate = -13242.86229204 Ry estimated scf accuracy < 218.04720173 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.53 Bohr mag/cell iteration # 51 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 1601.8 secs total energy = -13239.27079934 Ry Harris-Foulkes estimate = -13255.41162056 Ry estimated scf accuracy < 472.27364180 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.93 Bohr mag/cell iteration # 52 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 1633.1 secs total energy = -13219.70520875 Ry Harris-Foulkes estimate = -13241.35413914 Ry estimated scf accuracy < 341.12364379 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.47 Bohr mag/cell iteration # 53 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 1677.4 secs total energy = -13230.22853325 Ry Harris-Foulkes estimate = -13249.06349832 Ry estimated scf accuracy < 318.20368466 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.80 Bohr mag/cell iteration # 54 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.0 total cpu time spent up to now is 1715.1 secs total energy = -13237.86782168 Ry Harris-Foulkes estimate = -13239.07533604 Ry estimated scf accuracy < 105.44181413 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.48 Bohr mag/cell iteration # 55 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1740.7 secs total energy = -13235.10834363 Ry Harris-Foulkes estimate = -13238.02056836 Ry estimated scf accuracy < 97.14123765 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.34 Bohr mag/cell iteration # 56 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 1773.3 secs total energy = -13236.87572712 Ry Harris-Foulkes estimate = -13239.12599936 Ry estimated scf accuracy < 112.23260358 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.34 Bohr mag/cell iteration # 57 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1798.9 secs total energy = -13235.67626588 Ry Harris-Foulkes estimate = -13237.12347930 Ry estimated scf accuracy < 96.39315841 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.31 Bohr mag/cell iteration # 58 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 1831.0 secs total energy = -13241.45896381 Ry Harris-Foulkes estimate = -13242.49986180 Ry estimated scf accuracy < 316.09110393 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.11 Bohr mag/cell iteration # 59 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1856.6 secs total energy = -13235.59569151 Ry Harris-Foulkes estimate = -13241.52314576 Ry estimated scf accuracy < 311.50634359 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.09 Bohr mag/cell iteration # 60 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 1892.1 secs total energy = -13234.26792143 Ry Harris-Foulkes estimate = -13246.07765709 Ry estimated scf accuracy < 272.13748980 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 5.74 Bohr mag/cell iteration # 61 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.5 total cpu time spent up to now is 1928.6 secs total energy = -13244.79379309 Ry Harris-Foulkes estimate = -13252.07742794 Ry estimated scf accuracy < 401.48140472 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.91 Bohr mag/cell iteration # 62 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1954.3 secs total energy = -13234.47394100 Ry Harris-Foulkes estimate = -13245.00573226 Ry estimated scf accuracy < 373.23940261 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.83 Bohr mag/cell iteration # 63 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.5 total cpu time spent up to now is 1987.3 secs total energy = -13236.46066741 Ry Harris-Foulkes estimate = -13241.30969307 Ry estimated scf accuracy < 186.16718792 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 1.75 Bohr mag/cell iteration # 64 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.5 total cpu time spent up to now is 2020.4 secs total energy = -13238.89666134 Ry Harris-Foulkes estimate = -13239.14425325 Ry estimated scf accuracy < 113.41231851 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.03 Bohr mag/cell iteration # 65 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2046.1 secs total energy = -13238.14480880 Ry Harris-Foulkes estimate = -13239.02419063 Ry estimated scf accuracy < 111.21303638 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.97 Bohr mag/cell iteration # 66 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 2.0 total cpu time spent up to now is 2072.8 secs total energy = -13234.62835907 Ry Harris-Foulkes estimate = -13238.46954600 Ry estimated scf accuracy < 94.04748038 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.94 Bohr mag/cell iteration # 67 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.5 total cpu time spent up to now is 2115.7 secs total energy = -13229.14017424 Ry Harris-Foulkes estimate = -13274.81525391 Ry estimated scf accuracy < 504.56535523 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.40 Bohr mag/cell iteration # 68 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 2158.2 secs total energy = -13238.67212516 Ry Harris-Foulkes estimate = -13241.82100798 Ry estimated scf accuracy < 202.23631207 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.80 Bohr mag/cell iteration # 69 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2184.0 secs total energy = -13229.75708271 Ry Harris-Foulkes estimate = -13238.80413337 Ry estimated scf accuracy < 184.88086115 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.79 Bohr mag/cell iteration # 70 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 5.0 total cpu time spent up to now is 2220.6 secs total energy = -13235.29388675 Ry Harris-Foulkes estimate = -13243.94008288 Ry estimated scf accuracy < 304.67691555 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.77 Bohr mag/cell iteration # 71 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 8.0 total cpu time spent up to now is 2255.0 secs total energy = -13235.05332262 Ry Harris-Foulkes estimate = -13238.23947529 Ry estimated scf accuracy < 87.45030461 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.89 Bohr mag/cell iteration # 72 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 8.0 total cpu time spent up to now is 2294.9 secs total energy = -13236.12309752 Ry Harris-Foulkes estimate = -13253.52610088 Ry estimated scf accuracy < 426.01184658 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 1.65 Bohr mag/cell iteration # 73 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 10.5 total cpu time spent up to now is 2331.2 secs total energy = -13233.41956845 Ry Harris-Foulkes estimate = -13239.25143636 Ry estimated scf accuracy < 160.10815147 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 4.73 Bohr mag/cell iteration # 74 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 2365.7 secs total energy = -13237.06531254 Ry Harris-Foulkes estimate = -13238.25955315 Ry estimated scf accuracy < 46.71803669 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.96 Bohr mag/cell iteration # 75 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2391.4 secs total energy = -13233.64970510 Ry Harris-Foulkes estimate = -13237.19159997 Ry estimated scf accuracy < 38.43359239 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.95 Bohr mag/cell iteration # 76 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.5 total cpu time spent up to now is 2424.8 secs total energy = -13237.79817988 Ry Harris-Foulkes estimate = -13241.99061818 Ry estimated scf accuracy < 184.98545600 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 2.27 Bohr mag/cell iteration # 77 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 3.0 total cpu time spent up to now is 2452.4 secs total energy = -13235.78145698 Ry Harris-Foulkes estimate = -13238.18199181 Ry estimated scf accuracy < 159.49514882 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 2.82 Bohr mag/cell iteration # 78 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 7.0 total cpu time spent up to now is 2484.1 secs total energy = -13240.13914082 Ry Harris-Foulkes estimate = -13237.23327299 Ry estimated scf accuracy < 51.88040795 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.14 Bohr mag/cell iteration # 79 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 6.0 total cpu time spent up to now is 2516.9 secs total energy = -13240.76412203 Ry Harris-Foulkes estimate = -13243.12445415 Ry estimated scf accuracy < 183.43380735 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 3.55 Bohr mag/cell iteration # 80 ecut= 90.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 2542.7 secs total energy = -13231.41895883 Ry Harris-Foulkes estimate = -13240.87576341 Ry estimated scf accuracy < 174.76710655 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 3.51 Bohr mag/cell End of self-consistent calculation convergence NOT achieved after 80 iterations: stopping Writing output data file ./out/slab.save/ init_run : 34.34s CPU 34.87s WALL ( 1 calls) electrons : 2465.36s CPU 2507.51s WALL ( 1 calls) Called by init_run: wfcinit : 9.73s CPU 9.84s WALL ( 1 calls) wfcinit:atom : 0.06s CPU 0.08s WALL ( 2 calls) wfcinit:wfcr : 9.21s CPU 9.28s WALL ( 2 calls) potinit : 10.27s CPU 10.39s WALL ( 1 calls) hinit0 : 6.97s CPU 7.00s WALL ( 1 calls) Called by electrons: c_bands : 1538.46s CPU 1553.45s WALL ( 80 calls) sum_band : 518.56s CPU 532.32s WALL ( 80 calls) v_of_rho : 143.28s CPU 143.63s WALL ( 81 calls) v_h : 7.01s CPU 7.02s WALL ( 81 calls) v_xc : 136.27s CPU 136.60s WALL ( 81 calls) newd : 124.66s CPU 137.32s WALL ( 81 calls) PAW_pot : 89.60s CPU 89.63s WALL ( 81 calls) mix_rho : 42.84s CPU 42.98s WALL ( 80 calls) Called by c_bands: init_us_2 : 11.11s CPU 11.16s WALL ( 322 calls) regterg : 1513.46s CPU 1528.25s WALL ( 160 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.38s WALL ( 160 calls) addusdens : 160.10s CPU 172.87s WALL ( 80 calls) Called by *egterg: h_psi : 971.02s CPU 974.38s WALL ( 834 calls) s_psi : 53.35s CPU 53.37s WALL ( 834 calls) g_psi : 1.99s CPU 2.00s WALL ( 672 calls) rdiaghg : 308.39s CPU 308.46s WALL ( 832 calls) regterg:over : 61.80s CPU 61.84s WALL ( 672 calls) regterg:upda : 43.51s CPU 43.55s WALL ( 672 calls) regterg:last : 21.05s CPU 21.07s WALL ( 160 calls) Called by h_psi: h_psi:calbec : 56.13s CPU 56.21s WALL ( 834 calls) vloc_psi : 855.58s CPU 858.78s WALL ( 834 calls) add_vuspsi : 53.76s CPU 53.80s WALL ( 834 calls) General routines calbec : 77.44s CPU 77.54s WALL ( 994 calls) fft : 119.13s CPU 119.30s WALL ( 1698 calls) ffts : 11.09s CPU 11.13s WALL ( 1978 calls) fftw : 453.34s CPU 455.74s WALL ( 211458 calls) interpolate : 11.37s CPU 11.38s WALL ( 162 calls) davcio : 0.00s CPU 0.29s WALL ( 20 calls) Parallel routines fft_scatt_xy : 97.47s CPU 97.87s WALL ( 215134 calls) fft_scatt_yz : 237.15s CPU 238.54s WALL ( 215134 calls) PAW routines PAW_pot : 89.60s CPU 89.63s WALL ( 81 calls) PWSCF : 41m41.33s CPU 42m24.64s WALL This run was terminated on: 21:29:55 18Dec2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=