element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP56_156_10a9b9c_10a9b9c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54', 'z55', 'z56'] model type (only 'standard' supported at this time): standard number of parameter sets: 7 Parameter values for parameter set 0: ['3.7979', '22.888912', '0.026782602', '0.81248657', '0.88390301', '0.66963846', '0.95533129', '0.59818772', '0.45535412', '0.38390263', '0.24106999', '0.16961663', '0.57142153', '0.42857239', '0.64286202', '0.35714091', '0.2142926', '0.14285608', '8.6041205e-06', '0.7857118', '0.85714483', '0.92857081', '0.91966687', '0.062472229', '0.70533136', '0.27675907', '0.56249443', '0.77678316', '0.34820992', '0.13392486', '0.49104883', '0.25000082', '0.75000679', '0.67856425', '0.53571163', '0.46428667', '0.32143162', '0.89285667', '0.10715278', '0.035708088', '0.098237818', '0.41966604', '0.52680964', '0.99109859', '0.31252148', '0.20538124', '0.633952', '0.74109809', '0.84825784', '0.96429555', '0.82144938', '0.7142946', '0.60714999', '0.50000536', '0.39285767', '0.28571362', '0.17857318', '0.071433271'] Parameter values for parameter set 1: ['3.7971', '22.890601', '0.84821705', '0.09820444', '0.74106345', '0.2053504', '0.66961953', '0.31247453', '0.56249022', '0.38391896', '0.95535008', '0.49104844', '0.82147068', '0.64286092', '0.71430011', '0.5357168', '0.071436955', '0.4642966', '0.17857678', '0.92857671', '0.28571492', '0.35715266', '0.70536872', '0.91963312', '0.34822136', '0.026796603', '0.13392064', '0.2410646', '0.81249949', '0.45534992', '0.59820566', '1.1140798e-05', '0.57143473', '0.78572274', '0.10715235', '0.89286691', '0.21429846', '0.42857575', '0.32143688', '0.67857734', '0.062489675', '0.1696336', '0.27677876', '0.99104874', '0.41963325', '0.88391927', '0.77677818', '0.63392254', '0.52679623', '0.96429739', '0.39286261', '0.85715702', '0.75001143', '0.60715175', '0.035718195', '0.50001022', '0.14286464', '0.25000986'] Parameter values for parameter set 2: ['3.7978', '22.875138', '0.31249729', '0.59818743', '0.66964164', '0.49107699', '0.7767889', '0.41961772', '0.88396116', '0.99109943', '0.2053474', '0.098203232', '0.28570803', '0.46429557', '0.57141582', '0.071433892', '0.39284155', '0.6428604', '0.17857175', '0.96430174', '0.7500054', '0.85716268', '0.56249781', '0.13391723', '0.24106761', '0.026777804', '0.95532536', '0.34821662', '0.81250907', '0.45539061', '0.70535703', '0.53571106', '0.78572182', '0.9285629', '0.42857195', '0.67856875', '0.32142428', '1.6796052e-05', '0.21428972', '0.10715229', '0.062487162', '0.16963069', '0.2767828', '0.38393113', '0.52678762', '0.63395968', '0.74107518', '0.84820172', '0.91963748', '0.60715167', '0.71429237', '0.50000102', '0.035713554', '0.82143443', '0.14286021', '0.89286516', '0.35714633', '0.25000505'] Parameter values for parameter set 3: ['3.7987', '22.869877', '0.026779211', '0.77678864', '0.8839063', '0.66964238', '0.95532981', '0.56249281', '0.45535178', '0.34821204', '0.24107229', '0.13392363', '0.53571864', '0.64286079', '0.42857371', '0.32142612', '0.21428834', '0.10714835', '0.75000353', '9.6762948e-06', '0.85714232', '0.92856922', '0.91966792', '0.062492129', '0.1696382', '0.27678404', '0.70535843', '0.38392548', '0.59821036', '0.81251394', '0.49106803', '0.67856982', '0.35714805', '0.89285672', '0.25000324', '0.46429636', '0.14285766', '0.035712844', '0.57143257', '0.78571281', '0.3124967', '0.20535477', '0.41963759', '0.098208359', '0.52677924', '0.99109639', '0.63392677', '0.74107563', '0.84823496', '0.82144543', '0.96429568', '0.71429227', '0.60715091', '0.50000903', '0.39285749', '0.28570904', '0.17856963', '0.071431917'] Parameter values for parameter set 4: ['3.7982', '22.874625', '0.026783442', '0.77678493', '0.88391116', '0.70534038', '0.9553384', '0.56249842', '0.45535572', '0.34820959', '0.24107018', '0.13392618', '0.53571107', '0.67856627', '0.42857138', '0.32143073', '0.21429212', '0.1071468', '0.7500042', '6.0370303e-06', '0.85714492', '0.92857', '0.919659', '0.062496023', '0.27678392', '0.16963941', '0.38392577', '0.49107106', '0.81250817', '0.59819568', '0.66964055', '0.57142612', '0.035711486', '0.78571201', '0.14285887', '0.46429287', '0.25000492', '0.89285905', '0.6428564', '0.35714789', '0.31249586', '0.20535585', '0.41963914', '0.098210044', '0.52678586', '0.99108898', '0.63394707', '0.74108989', '0.84822661', '0.82146014', '0.9642948', '0.71429271', '0.60714574', '0.50000319', '0.3928586', '0.28571187', '0.17857105', '0.071431439'] Parameter values for parameter set 5: ['3.7984', '22.871762', '0.38392748', '0.70535724', '0.81248517', '0.88392679', '0.59820968', '0.99105677', '0.49107006', '0.27678592', '0.16963963', '0.06249552', '0.46429259', '0.35714487', '0.96429326', '0.25000252', '0.14285866', '0.57143044', '0.035712639', '0.67856942', '0.78570954', '0.85714592', '0.34821042', '0.026799402', '0.1339266', '0.2410704', '0.4553568', '0.56249691', '0.91964051', '0.77678696', '0.66964017', '0.75000259', '0.10714565', '5.7242283e-06', '0.21429161', '0.64285886', '0.89286001', '0.32142953', '0.53571145', '0.42856994', '0.09820935', '0.20535701', '0.84822537', '0.52678533', '0.3124978', '0.74107088', '0.41964016', '0.63392685', '0.95535696', '0.50000341', '0.82143119', '0.92857149', '0.71429202', '0.60714536', '0.39285774', '0.28570988', '0.1785701', '0.071431439'] Parameter values for parameter set 6: ['3.7981', '22.875095', '0.38392503', '0.70536261', '0.84819894', '0.91962413', '0.59821273', '0.99105213', '0.49106849', '0.27678571', '0.16963995', '0.062493063', '0.46429522', '0.35714793', '0.96429308', '0.25000341', '0.14285843', '0.57142913', '0.035714465', '0.67856554', '0.82142542', '0.89285692', '0.3124969', '0.81250034', '0.098208139', '0.63393111', '0.95536994', '0.74106221', '0.5267848', '0.41963753', '0.20535746', '0.71428633', '0.50000521', '0.39286067', '0.28571147', '0.60714312', '0.17856988', '0.071432255', '0.78570737', '0.92857142', '0.34820899', '0.24107112', '0.13392602', '0.026797226', '0.4553542', '0.56249799', '0.88394368', '0.66964562', '0.77680608', '0.42857316', '0.53571228', '0.32143143', '0.2142916', '0.64285527', '0.10714598', '0.74999989', '6.9668651e-06', '0.85714401'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0267826 ] [0. 0. 0.81248657] [0. 0. 0.88390301] [0. 0. 0.66963846] [0. 0. 0.95533129] [0. 0. 0.59818772] [0. 0. 0.45535412] [0. 0. 0.38390263] [0. 0. 0.24106999] [0. 0. 0.16961663] [0.66666667 0.33333333 0.91966687] [0.66666667 0.33333333 0.06247223] [0.66666667 0.33333333 0.70533136] [0.66666667 0.33333333 0.27675907] [0.66666667 0.33333333 0.56249443] [0.66666667 0.33333333 0.77678316] [0.66666667 0.33333333 0.34820992] [0.66666667 0.33333333 0.13392486] [0.66666667 0.33333333 0.49104883] [0.33333333 0.66666667 0.09823782] [0.33333333 0.66666667 0.41966604] [0.33333333 0.66666667 0.52680964] [0.33333333 0.66666667 0.99109859] [0.33333333 0.66666667 0.31252148] [0.33333333 0.66666667 0.20538124] [0.33333333 0.66666667 0.633952 ] [0.33333333 0.66666667 0.74109809] [0.33333333 0.66666667 0.84825784] [0. 0. 0.57142153] [0. 0. 0.42857239] [0. 0. 0.64286202] [0. 0. 0.35714091] [0. 0. 0.2142926 ] [0. 0. 0.14285608] [0. 0. 0. ] [0. 0. 0.7857118 ] [0. 0. 0.85714483] [0. 0. 0.92857081] [0.66666667 0.33333333 0.25000082] [0.66666667 0.33333333 0.75000679] [0.66666667 0.33333333 0.67856425] [0.66666667 0.33333333 0.53571163] [0.66666667 0.33333333 0.46428667] [0.66666667 0.33333333 0.32143162] [0.66666667 0.33333333 0.89285667] [0.66666667 0.33333333 0.10715278] [0.66666667 0.33333333 0.03570809] [0.33333333 0.66666667 0.96429555] [0.33333333 0.66666667 0.82144938] [0.33333333 0.66666667 0.7142946 ] [0.33333333 0.66666667 0.60714999] [0.33333333 0.66666667 0.50000536] [0.33333333 0.66666667 0.39285767] [0.33333333 0.66666667 0.28571362] [0.33333333 0.66666667 0.17857318] [0.33333333 0.66666667 0.07143327]] spacegroup = 156 cell = [[3.7979, 0, 0], [-1.89895, 3.2890778810329, 0], [0, 0, 86.9298]] ========================================= Step Time Energy fmax BFGS: 0 13:42:53 -172.382122 0.205334 BFGS: 1 13:42:53 -172.384273 0.200564 BFGS: 2 13:42:53 -172.397275 0.202393 BFGS: 3 13:42:53 -172.405187 0.197194 BFGS: 4 13:42:53 -172.422163 0.212515 BFGS: 5 13:42:53 -172.438188 0.224962 BFGS: 6 13:42:54 -172.452467 0.209739 BFGS: 7 13:42:54 -172.463845 0.173251 BFGS: 8 13:42:54 -172.471429 0.127297 BFGS: 9 13:42:54 -172.474598 0.111465 BFGS: 10 13:42:54 -172.476634 0.076156 BFGS: 11 13:42:54 -172.478808 0.052428 BFGS: 12 13:42:54 -172.479623 0.033675 BFGS: 13 13:42:54 -172.479927 0.027973 BFGS: 14 13:42:54 -172.480029 0.019747 BFGS: 15 13:42:54 -172.480076 0.012329 BFGS: 16 13:42:54 -172.480107 0.009880 BFGS: 17 13:42:54 -172.480130 0.009632 BFGS: 18 13:42:54 -172.480143 0.006298 BFGS: 19 13:42:54 -172.480148 0.003625 BFGS: 20 13:42:54 -172.480150 0.003085 BFGS: 21 13:42:54 -172.480151 0.002792 BFGS: 22 13:42:54 -172.480153 0.002989 BFGS: 23 13:42:54 -172.480155 0.003601 BFGS: 24 13:42:54 -172.480156 0.003277 BFGS: 25 13:42:54 -172.480158 0.003512 BFGS: 26 13:42:54 -172.480160 0.003543 BFGS: 27 13:42:54 -172.480162 0.003520 BFGS: 28 13:42:54 -172.480165 0.004339 BFGS: 29 13:42:54 -172.480169 0.006401 BFGS: 30 13:42:54 -172.480175 0.007144 BFGS: 31 13:42:54 -172.480181 0.005675 BFGS: 32 13:42:54 -172.480186 0.004560 BFGS: 33 13:42:54 -172.480190 0.004292 BFGS: 34 13:42:54 -172.480195 0.005194 BFGS: 35 13:42:54 -172.480202 0.006755 BFGS: 36 13:42:54 -172.480210 0.006479 BFGS: 37 13:42:54 -172.480216 0.004094 BFGS: 38 13:42:54 -172.480219 0.003549 BFGS: 39 13:42:54 -172.480221 0.003284 BFGS: 40 13:42:54 -172.480224 0.002687 BFGS: 41 13:42:54 -172.480226 0.003061 BFGS: 42 13:42:54 -172.480228 0.002456 BFGS: 43 13:42:54 -172.480229 0.001609 BFGS: 44 13:42:54 -172.480229 0.001183 BFGS: 45 13:42:54 -172.480230 0.001210 BFGS: 46 13:42:54 -172.480230 0.001274 BFGS: 47 13:42:54 -172.480230 0.001008 BFGS: 48 13:42:54 -172.480231 0.000812 BFGS: 49 13:42:54 -172.480231 0.000768 BFGS: 50 13:42:54 -172.480231 0.000660 BFGS: 51 13:42:54 -172.480231 0.000515 BFGS: 52 13:42:54 -172.480231 0.000644 BFGS: 53 13:42:54 -172.480231 0.000643 BFGS: 54 13:42:54 -172.480231 0.000471 BFGS: 55 13:42:54 -172.480231 0.000377 BFGS: 56 13:42:54 -172.480231 0.000345 BFGS: 57 13:42:54 -172.480231 0.000276 BFGS: 58 13:42:54 -172.480231 0.000368 BFGS: 59 13:42:54 -172.480231 0.000384 BFGS: 60 13:42:54 -172.480231 0.000287 BFGS: 61 13:42:54 -172.480231 0.000215 BFGS: 62 13:42:54 -172.480231 0.000235 BFGS: 63 13:42:54 -172.480231 0.000249 BFGS: 64 13:42:54 -172.480231 0.000211 BFGS: 65 13:42:54 -172.480231 0.000172 BFGS: 66 13:42:54 -172.480231 0.000142 BFGS: 67 13:42:54 -172.480231 0.000120 BFGS: 68 13:42:54 -172.480231 0.000081 BFGS: 69 13:42:54 -172.480231 0.000111 BFGS: 70 13:42:54 -172.480231 0.000130 BFGS: 71 13:42:54 -172.480231 0.000110 BFGS: 72 13:42:54 -172.480231 0.000062 BFGS: 73 13:42:54 -172.480231 0.000059 BFGS: 74 13:42:54 -172.480231 0.000052 BFGS: 75 13:42:54 -172.480231 0.000043 BFGS: 76 13:42:54 -172.480231 0.000047 BFGS: 77 13:42:54 -172.480231 0.000048 BFGS: 78 13:42:54 -172.480231 0.000038 BFGS: 79 13:42:54 -172.480231 0.000043 BFGS: 80 13:42:54 -172.480231 0.000048 BFGS: 81 13:42:54 -172.480231 0.000043 BFGS: 82 13:42:54 -172.480231 0.000032 BFGS: 83 13:42:54 -172.480231 0.000022 BFGS: 84 13:42:54 -172.480231 0.000014 BFGS: 85 13:42:55 -172.480231 0.000010 BFGS: 86 13:42:55 -172.480231 0.000012 BFGS: 87 13:42:55 -172.480231 0.000013 BFGS: 88 13:42:55 -172.480231 0.000020 BFGS: 89 13:42:55 -172.480231 0.000029 BFGS: 90 13:42:55 -172.480231 0.000035 BFGS: 91 13:42:55 -172.480231 0.000030 BFGS: 92 13:42:55 -172.480231 0.000020 BFGS: 93 13:42:55 -172.480231 0.000012 BFGS: 94 13:42:55 -172.480231 0.000014 BFGS: 95 13:42:55 -172.480231 0.000013 BFGS: 96 13:42:55 -172.480231 0.000013 BFGS: 97 13:42:55 -172.480231 0.000011 BFGS: 98 13:42:55 -172.480231 0.000006 BFGS: 99 13:42:55 -172.480231 0.000005 BFGS: 100 13:42:55 -172.480231 0.000004 BFGS: 101 13:42:55 -172.480231 0.000006 BFGS: 102 13:42:55 -172.480231 0.000008 BFGS: 103 13:42:55 -172.480231 0.000011 BFGS: 104 13:42:55 -172.480231 0.000016 BFGS: 105 13:42:55 -172.480231 0.000020 BFGS: 106 13:42:55 -172.480231 0.000019 BFGS: 107 13:42:55 -172.480231 0.000017 BFGS: 108 13:42:55 -172.480231 0.000015 BFGS: 109 13:42:55 -172.480231 0.000014 BFGS: 110 13:42:55 -172.480231 0.000011 BFGS: 111 13:42:55 -172.480231 0.000009 BFGS: 112 13:42:55 -172.480231 0.000004 BFGS: 113 13:42:55 -172.480231 0.000002 BFGS: 114 13:42:55 -172.480231 0.000001 BFGS: 115 13:42:55 -172.480231 0.000001 BFGS: 116 13:42:55 -172.480231 0.000001 BFGS: 117 13:42:55 -172.480231 0.000001 BFGS: 118 13:42:55 -172.480231 0.000001 BFGS: 119 13:42:55 -172.480231 0.000001 BFGS: 120 13:42:55 -172.480231 0.000001 BFGS: 121 13:42:55 -172.480231 0.000001 BFGS: 122 13:42:55 -172.480231 0.000001 BFGS: 123 13:42:55 -172.480231 0.000001 BFGS: 124 13:42:55 -172.480231 0.000001 BFGS: 125 13:42:55 -172.480231 0.000000 BFGS: 126 13:42:55 -172.480231 0.000000 BFGS: 127 13:42:55 -172.480231 0.000000 BFGS: 128 13:42:55 -172.480231 0.000000 BFGS: 129 13:42:55 -172.480231 0.000000 BFGS: 130 13:42:55 -172.480231 0.000000 BFGS: 131 13:42:55 -172.480231 0.000000 BFGS: 132 13:42:55 -172.480231 0.000000 BFGS: 133 13:42:55 -172.480231 0.000000 BFGS: 134 13:42:55 -172.480231 0.000000 BFGS: 135 13:42:55 -172.480231 0.000000 BFGS: 136 13:42:55 -172.480231 0.000000 BFGS: 137 13:42:55 -172.480231 0.000000 BFGS: 138 13:42:55 -172.480231 0.000000 BFGS: 139 13:42:55 -172.480231 0.000000 BFGS: 140 13:42:55 -172.480231 0.000000 BFGS: 141 13:42:55 -172.480231 0.000000 BFGS: 142 13:42:55 -172.480231 0.000000 BFGS: 143 13:42:55 -172.480231 0.000000 BFGS: 144 13:42:55 -172.480231 0.000000 BFGS: 145 13:42:55 -172.480231 0.000000 BFGS: 146 13:42:55 -172.480231 0.000000 BFGS: 147 13:42:55 -172.480231 0.000000 BFGS: 148 13:42:55 -172.480231 0.000000 BFGS: 149 13:42:55 -172.480231 0.000000 BFGS: 150 13:42:55 -172.480231 0.000000 BFGS: 151 13:42:55 -172.480231 0.000000 BFGS: 152 13:42:55 -172.480231 0.000000 BFGS: 153 13:42:55 -172.480231 0.000000 BFGS: 154 13:42:55 -172.480231 0.000000 BFGS: 155 13:42:55 -172.480231 0.000000 BFGS: 156 13:42:55 -172.480231 0.000000 BFGS: 157 13:42:55 -172.480231 0.000000 BFGS: 158 13:42:55 -172.480231 0.000000 BFGS: 159 13:42:55 -172.480231 0.000000 BFGS: 160 13:42:55 -172.480231 0.000000 BFGS: 161 13:42:55 -172.480231 0.000000 BFGS: 162 13:42:55 -172.480231 0.000000 BFGS: 163 13:42:55 -172.480231 0.000000 BFGS: 164 13:42:55 -172.480231 0.000000 BFGS: 165 13:42:55 -172.480231 0.000000 BFGS: 166 13:42:55 -172.480231 0.000000 BFGS: 167 13:42:55 -172.480231 0.000000 BFGS: 168 13:42:55 -172.480231 0.000000 BFGS: 169 13:42:55 -172.480231 0.000000 BFGS: 170 13:42:55 -172.480231 0.000000 BFGS: 171 13:42:56 -172.480231 0.000000 BFGS: 172 13:42:56 -172.480231 0.000000 BFGS: 173 13:42:56 -172.480231 0.000000 BFGS: 174 13:42:56 -172.480231 0.000000 BFGS: 175 13:42:56 -172.480231 0.000000 BFGS: 176 13:42:56 -172.480231 0.000000 BFGS: 177 13:42:56 -172.480231 0.000000 BFGS: 178 13:42:56 -172.480231 0.000000 BFGS: 179 13:42:56 -172.480231 0.000000 BFGS: 180 13:42:56 -172.480231 0.000000 BFGS: 181 13:42:56 -172.480231 0.000000 BFGS: 182 13:42:56 -172.480231 0.000000 BFGS: 183 13:42:56 -172.480231 0.000000 BFGS: 184 13:42:56 -172.480231 0.000000 BFGS: 185 13:42:56 -172.480231 0.000000 BFGS: 186 13:42:56 -172.480231 0.000000 BFGS: 187 13:42:56 -172.480231 0.000000 BFGS: 188 13:42:56 -172.480231 0.000000 BFGS: 189 13:42:56 -172.480231 0.000000 BFGS: 190 13:42:56 -172.480231 0.000000 BFGS: 191 13:42:56 -172.480231 0.000000 BFGS: 192 13:42:56 -172.480231 0.000000 BFGS: 193 13:42:56 -172.480231 0.000000 BFGS: 194 13:42:56 -172.480231 0.000000 BFGS: 195 13:42:56 -172.480231 0.000000 BFGS: 196 13:42:56 -172.480231 0.000000 BFGS: 197 13:42:56 -172.480231 0.000000 BFGS: 198 13:42:56 -172.480231 0.000000 BFGS: 199 13:42:56 -172.480231 0.000000 BFGS: 200 13:42:56 -172.480231 0.000000 BFGS: 201 13:42:56 -172.480231 0.000000 BFGS: 202 13:42:56 -172.480231 0.000000 BFGS: 203 13:42:56 -172.480231 0.000000 BFGS: 204 13:42:56 -172.480231 0.000000 BFGS: 205 13:42:56 -172.480231 0.000000 BFGS: 206 13:42:56 -172.480231 0.000000 BFGS: 207 13:42:56 -172.480231 0.000000 BFGS: 208 13:42:56 -172.480231 0.000000 BFGS: 209 13:42:56 -172.480231 0.000000 BFGS: 210 13:42:56 -172.480231 0.000000 BFGS: 211 13:42:56 -172.480231 0.000000 BFGS: 212 13:42:56 -172.480231 0.000000 BFGS: 213 13:42:56 -172.480231 0.000000 BFGS: 214 13:42:56 -172.480231 0.000000 BFGS: 215 13:42:56 -172.480231 0.000000 Minimization converged after 215 steps. Maximum force component: 9.830472318117511e-09 eV/Angstrom Maximum stress component: 5.176174664994647e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.23536008e-33 7.91202793e-33 2.67866321e-02] [0.00000000e+00 5.95729162e-32 8.12500918e-01] [0.00000000e+00 1.48932290e-32 8.83929489e-01] [5.51192732e-32 1.48932290e-31 6.69643775e-01] [4.34505228e-32 1.19145832e-31 9.55358061e-01] [0.00000000e+00 5.21263016e-32 5.98215204e-01] [0.00000000e+00 2.23398436e-32 4.55358061e-01] [0.00000000e+00 2.97864581e-32 3.83929489e-01] [1.94805328e-32 2.60631508e-32 2.41072346e-01] [1.55835951e-32 5.21263016e-32 1.69643775e-01] [6.66666667e-01 3.33333333e-01 9.19643775e-01] [6.66666667e-01 3.33333333e-01 6.25009178e-02] [6.66666667e-01 3.33333333e-01 7.05358061e-01] [6.66666667e-01 3.33333333e-01 2.76786632e-01] [6.66666667e-01 3.33333333e-01 5.62500918e-01] [6.66666667e-01 3.33333333e-01 7.76786632e-01] [6.66666667e-01 3.33333333e-01 3.48215203e-01] [6.66666667e-01 3.33333333e-01 1.33929489e-01] [6.66666667e-01 3.33333333e-01 4.91072346e-01] [3.33333333e-01 6.66666667e-01 9.82152036e-02] [3.33333333e-01 6.66666667e-01 4.19643775e-01] [3.33333333e-01 6.66666667e-01 5.26786632e-01] [3.33333333e-01 6.66666667e-01 9.91072346e-01] [3.33333333e-01 6.66666667e-01 3.12500918e-01] [3.33333333e-01 6.66666667e-01 2.05358061e-01] [3.33333333e-01 6.66666667e-01 6.33929489e-01] [3.33333333e-01 6.66666667e-01 7.41072346e-01] [3.33333333e-01 6.66666667e-01 8.48215204e-01] [3.99945370e-32 1.63825519e-31 5.71429489e-01] [2.46024793e-32 1.26592447e-31 4.28572346e-01] [0.00000000e+00 2.23398436e-32 6.42858061e-01] [0.00000000e+00 0.00000000e+00 3.57143775e-01] [5.74612516e-34 4.46796871e-32 2.14286632e-01] [1.33767585e-32 3.72330726e-32 1.42858061e-01] [0.00000000e+00 7.38571081e-37 9.17803525e-07] [0.00000000e+00 5.95729162e-32 7.85715204e-01] [0.00000000e+00 1.48932290e-31 8.57143775e-01] [1.11467711e-31 2.68078123e-31 9.28572346e-01] [6.66666667e-01 3.33333333e-01 2.50000918e-01] [6.66666667e-01 3.33333333e-01 7.50000918e-01] [6.66666667e-01 3.33333333e-01 6.78572346e-01] [6.66666667e-01 3.33333333e-01 5.35715204e-01] [6.66666667e-01 3.33333333e-01 4.64286632e-01] [6.66666667e-01 3.33333333e-01 3.21429489e-01] [6.66666667e-01 3.33333333e-01 8.92858061e-01] [6.66666667e-01 3.33333333e-01 1.07143775e-01] [6.66666667e-01 3.33333333e-01 3.57152035e-02] [3.33333333e-01 6.66666667e-01 9.64286632e-01] [3.33333333e-01 6.66666667e-01 8.21429489e-01] [3.33333333e-01 6.66666667e-01 7.14286632e-01] [3.33333333e-01 6.66666667e-01 6.07143775e-01] [3.33333333e-01 6.66666667e-01 5.00000918e-01] [3.33333333e-01 6.66666667e-01 3.92858061e-01] [3.33333333e-01 6.66666667e-01 2.85715204e-01] [3.33333333e-01 6.66666667e-01 1.78572346e-01] [3.33333333e-01 6.66666667e-01 7.14294893e-02]] cellpar = Cell([[3.8226184424762852, -1.281314025784839e-18, -3.770562128638247e-18], [-1.9113092212381426, 3.3104846801593673, -9.53711670371197e-18], [-8.634020735943337e-17, -3.0197157863908583e-16, 87.39233687716819]]) forces = [[-5.26581792e-27 -1.84169971e-26 5.32998643e-09] [-7.61838510e-28 -2.66450110e-27 7.71122166e-10] [-6.25573512e-28 -2.18791947e-27 6.33196662e-10] [-1.23714913e-27 -4.32688186e-27 1.25222486e-09] [ 2.70212798e-27 9.45058945e-27 -2.73505573e-09] [ 2.19486440e-27 7.67645444e-27 -2.22161071e-09] [ 9.47358301e-27 3.31334949e-26 -9.58902675e-09] [-7.30342435e-27 -2.55434478e-26 7.39242285e-09] [ 2.14780032e-27 7.51184962e-27 -2.17397311e-09] [-6.21625428e-27 -2.17411120e-26 6.29200467e-09] [ 3.11465662e-27 1.08933926e-26 -3.15261139e-09] [ 6.69961031e-28 2.34316313e-27 -6.78125081e-10] [-2.72973698e-27 -9.54715087e-27 2.76300117e-09] [ 9.51009508e-27 3.32611944e-26 -9.62598375e-09] [-2.97647556e-27 -1.04101096e-26 3.01274647e-09] [ 3.12302697e-27 1.09226676e-26 -3.16108373e-09] [-6.66049075e-27 -2.32948121e-26 6.74165455e-09] [ 4.54238906e-27 1.58868323e-26 -4.59774197e-09] [ 9.59318389e-28 3.35517944e-27 -9.71008507e-10] [ 7.74141352e-27 2.70752982e-26 -7.83574929e-09] [ 2.64597813e-27 9.25420749e-27 -2.67822165e-09] [-6.06425777e-27 -2.12095100e-26 6.13815595e-09] [-2.30590626e-27 -8.06481910e-27 2.33400571e-09] [ 3.09806237e-27 1.08353549e-26 -3.13581492e-09] [-9.27155828e-27 -3.24269211e-26 9.38454017e-09] [ 3.45183624e-27 1.20726654e-26 -3.49389982e-09] [ 1.94106588e-27 6.78880380e-27 -1.96471943e-09] [-3.28152828e-27 -1.14594756e-26 3.31744683e-09] [-1.41971143e-28 -4.96538651e-28 1.43701183e-10] [ 7.98804196e-27 2.79378718e-26 -8.08538311e-09] [ 3.75932676e-28 1.31481018e-27 -3.80513739e-10] [-9.71212178e-27 -3.39677751e-26 9.83047232e-09] [-4.59492920e-27 -1.60705894e-26 4.65092236e-09] [-7.86585898e-28 -2.75105414e-27 7.96171122e-10] [-5.48697814e-27 -1.91904965e-26 5.55384168e-09] [ 3.56350580e-28 1.24632255e-27 -3.60693017e-10] [-2.72270552e-27 -9.52255862e-27 2.75588403e-09] [ 3.78483320e-27 1.32373096e-26 -3.83095464e-09] [ 7.94595239e-27 2.77906651e-26 -8.04278064e-09] [ 2.71649221e-27 9.50082778e-27 -2.74959500e-09] [-2.52884330e-27 -8.84453287e-27 2.55965942e-09] [-5.06747758e-27 -1.77233093e-26 5.12922914e-09] [ 4.07017140e-27 1.42352691e-26 -4.11976993e-09] [-3.14396801e-27 -1.09959081e-26 3.18227995e-09] [ 2.01761636e-27 7.05653619e-27 -2.04220275e-09] [ 6.34459381e-27 2.21899746e-26 -6.42190813e-09] [-1.64700670e-27 -5.76034304e-27 1.66707689e-09] [-9.30364270e-28 -3.25391351e-27 9.41701557e-10] [-2.74603820e-27 -9.60416376e-27 2.77950103e-09] [ 1.90725286e-28 6.67054407e-28 -1.93049438e-10] [ 3.49258722e-27 1.22151904e-26 -3.53514739e-09] [-3.96701002e-27 -1.38744661e-26 4.01535144e-09] [-9.08363302e-28 -3.17696597e-27 9.19432488e-10] [ 7.00790603e-27 2.45098838e-26 -7.09330338e-09] [-9.33057553e-27 -3.26333317e-26 9.44427660e-09] [ 4.80354664e-27 1.68002210e-26 -4.86208198e-09]] stress = [-5.17617466e-12 -5.17617466e-12 -1.51665753e-12 -3.23386095e-28 5.13468778e-28 -1.26413477e-27] energy per atom = -3.0800041305458916 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 8.4821705e-01] [0.0000000e+00 0.0000000e+00 9.8204440e-02] [0.0000000e+00 0.0000000e+00 7.4106345e-01] [0.0000000e+00 0.0000000e+00 2.0535040e-01] [0.0000000e+00 0.0000000e+00 6.6961953e-01] [0.0000000e+00 0.0000000e+00 3.1247453e-01] [0.0000000e+00 0.0000000e+00 5.6249022e-01] [0.0000000e+00 0.0000000e+00 3.8391896e-01] [0.0000000e+00 0.0000000e+00 9.5535008e-01] [0.0000000e+00 0.0000000e+00 4.9104844e-01] [3.3333333e-01 6.6666667e-01 7.0536872e-01] [3.3333333e-01 6.6666667e-01 9.1963312e-01] [3.3333333e-01 6.6666667e-01 3.4822136e-01] [3.3333333e-01 6.6666667e-01 2.6796603e-02] [3.3333333e-01 6.6666667e-01 1.3392064e-01] [3.3333333e-01 6.6666667e-01 2.4106460e-01] [3.3333333e-01 6.6666667e-01 8.1249949e-01] [3.3333333e-01 6.6666667e-01 4.5534992e-01] [3.3333333e-01 6.6666667e-01 5.9820566e-01] [6.6666667e-01 3.3333333e-01 6.2489675e-02] [6.6666667e-01 3.3333333e-01 1.6963360e-01] [6.6666667e-01 3.3333333e-01 2.7677876e-01] [6.6666667e-01 3.3333333e-01 9.9104874e-01] [6.6666667e-01 3.3333333e-01 4.1963325e-01] [6.6666667e-01 3.3333333e-01 8.8391927e-01] [6.6666667e-01 3.3333333e-01 7.7677818e-01] [6.6666667e-01 3.3333333e-01 6.3392254e-01] [6.6666667e-01 3.3333333e-01 5.2679623e-01] [0.0000000e+00 0.0000000e+00 8.2147068e-01] [0.0000000e+00 0.0000000e+00 6.4286092e-01] [0.0000000e+00 0.0000000e+00 7.1430011e-01] [0.0000000e+00 0.0000000e+00 5.3571680e-01] [0.0000000e+00 0.0000000e+00 7.1436955e-02] [0.0000000e+00 0.0000000e+00 4.6429660e-01] [0.0000000e+00 0.0000000e+00 1.7857678e-01] [0.0000000e+00 0.0000000e+00 9.2857671e-01] [0.0000000e+00 0.0000000e+00 2.8571492e-01] [0.0000000e+00 0.0000000e+00 3.5715266e-01] [3.3333333e-01 6.6666667e-01 1.1140798e-05] [3.3333333e-01 6.6666667e-01 5.7143473e-01] [3.3333333e-01 6.6666667e-01 7.8572274e-01] [3.3333333e-01 6.6666667e-01 1.0715235e-01] [3.3333333e-01 6.6666667e-01 8.9286691e-01] [3.3333333e-01 6.6666667e-01 2.1429846e-01] [3.3333333e-01 6.6666667e-01 4.2857575e-01] [3.3333333e-01 6.6666667e-01 3.2143688e-01] [3.3333333e-01 6.6666667e-01 6.7857734e-01] [6.6666667e-01 3.3333333e-01 9.6429739e-01] [6.6666667e-01 3.3333333e-01 3.9286261e-01] [6.6666667e-01 3.3333333e-01 8.5715702e-01] [6.6666667e-01 3.3333333e-01 7.5001143e-01] [6.6666667e-01 3.3333333e-01 6.0715175e-01] [6.6666667e-01 3.3333333e-01 3.5718195e-02] [6.6666667e-01 3.3333333e-01 5.0001022e-01] [6.6666667e-01 3.3333333e-01 1.4286464e-01] [6.6666667e-01 3.3333333e-01 2.5000986e-01]] spacegroup = 156 cell = [[3.7971, 0, 0], [-1.89855, 3.2883850607099, 0], [0, 0, 86.9179]] ========================================= Step Time Energy fmax BFGS: 0 13:43:00 -172.376594 0.206530 BFGS: 1 13:43:00 -172.378456 0.204727 BFGS: 2 13:43:01 -172.403951 0.174144 BFGS: 3 13:43:01 -172.422675 0.236446 BFGS: 4 13:43:01 -172.437930 0.286888 BFGS: 5 13:43:01 -172.450978 0.298739 BFGS: 6 13:43:01 -172.462088 0.276279 BFGS: 7 13:43:01 -172.470975 0.219200 BFGS: 8 13:43:01 -172.476884 0.118229 BFGS: 9 13:43:01 -172.478516 0.048860 BFGS: 10 13:43:01 -172.479256 0.035477 BFGS: 11 13:43:01 -172.479688 0.037952 BFGS: 12 13:43:01 -172.479880 0.026640 BFGS: 13 13:43:01 -172.480030 0.009922 BFGS: 14 13:43:01 -172.480097 0.008007 BFGS: 15 13:43:01 -172.480115 0.006362 BFGS: 16 13:43:01 -172.480121 0.005112 BFGS: 17 13:43:01 -172.480128 0.004159 BFGS: 18 13:43:01 -172.480133 0.003953 BFGS: 19 13:43:01 -172.480138 0.003551 BFGS: 20 13:43:01 -172.480140 0.003279 BFGS: 21 13:43:01 -172.480142 0.003225 BFGS: 22 13:43:01 -172.480143 0.003324 BFGS: 23 13:43:01 -172.480145 0.003501 BFGS: 24 13:43:01 -172.480148 0.003680 BFGS: 25 13:43:01 -172.480151 0.003721 BFGS: 26 13:43:01 -172.480154 0.003516 BFGS: 27 13:43:01 -172.480156 0.003177 BFGS: 28 13:43:01 -172.480158 0.003642 BFGS: 29 13:43:02 -172.480162 0.004758 BFGS: 30 13:43:02 -172.480168 0.006123 BFGS: 31 13:43:02 -172.480176 0.006040 BFGS: 32 13:43:02 -172.480186 0.005513 BFGS: 33 13:43:02 -172.480193 0.005159 BFGS: 34 13:43:02 -172.480198 0.003981 BFGS: 35 13:43:02 -172.480203 0.004522 BFGS: 36 13:43:02 -172.480210 0.004922 BFGS: 37 13:43:02 -172.480217 0.004839 BFGS: 38 13:43:02 -172.480222 0.004076 BFGS: 39 13:43:02 -172.480225 0.003012 BFGS: 40 13:43:02 -172.480226 0.002098 BFGS: 41 13:43:02 -172.480227 0.001777 BFGS: 42 13:43:02 -172.480228 0.001833 BFGS: 43 13:43:02 -172.480229 0.001381 BFGS: 44 13:43:02 -172.480230 0.001477 BFGS: 45 13:43:02 -172.480230 0.001304 BFGS: 46 13:43:02 -172.480230 0.000983 BFGS: 47 13:43:02 -172.480230 0.000809 BFGS: 48 13:43:02 -172.480231 0.001051 BFGS: 49 13:43:02 -172.480231 0.000951 BFGS: 50 13:43:02 -172.480231 0.000575 BFGS: 51 13:43:02 -172.480231 0.000418 BFGS: 52 13:43:02 -172.480231 0.000378 BFGS: 53 13:43:02 -172.480231 0.000427 BFGS: 54 13:43:02 -172.480231 0.000405 BFGS: 55 13:43:02 -172.480231 0.000303 BFGS: 56 13:43:02 -172.480231 0.000190 BFGS: 57 13:43:02 -172.480231 0.000171 BFGS: 58 13:43:02 -172.480231 0.000130 BFGS: 59 13:43:02 -172.480231 0.000128 BFGS: 60 13:43:02 -172.480231 0.000153 BFGS: 61 13:43:02 -172.480231 0.000132 BFGS: 62 13:43:02 -172.480231 0.000102 BFGS: 63 13:43:02 -172.480231 0.000082 BFGS: 64 13:43:02 -172.480231 0.000092 BFGS: 65 13:43:02 -172.480231 0.000123 BFGS: 66 13:43:02 -172.480231 0.000106 BFGS: 67 13:43:02 -172.480231 0.000060 BFGS: 68 13:43:02 -172.480231 0.000066 BFGS: 69 13:43:02 -172.480231 0.000073 BFGS: 70 13:43:02 -172.480231 0.000069 BFGS: 71 13:43:02 -172.480231 0.000059 BFGS: 72 13:43:02 -172.480231 0.000063 BFGS: 73 13:43:02 -172.480231 0.000043 BFGS: 74 13:43:02 -172.480231 0.000038 BFGS: 75 13:43:02 -172.480231 0.000034 BFGS: 76 13:43:02 -172.480231 0.000037 BFGS: 77 13:43:02 -172.480231 0.000054 BFGS: 78 13:43:02 -172.480231 0.000067 BFGS: 79 13:43:03 -172.480231 0.000057 BFGS: 80 13:43:03 -172.480231 0.000029 BFGS: 81 13:43:03 -172.480231 0.000023 BFGS: 82 13:43:03 -172.480231 0.000022 BFGS: 83 13:43:03 -172.480231 0.000015 BFGS: 84 13:43:03 -172.480231 0.000012 BFGS: 85 13:43:03 -172.480231 0.000012 BFGS: 86 13:43:03 -172.480231 0.000016 BFGS: 87 13:43:03 -172.480231 0.000019 BFGS: 88 13:43:03 -172.480231 0.000020 BFGS: 89 13:43:03 -172.480231 0.000022 BFGS: 90 13:43:03 -172.480231 0.000033 BFGS: 91 13:43:03 -172.480231 0.000037 BFGS: 92 13:43:03 -172.480231 0.000028 BFGS: 93 13:43:03 -172.480231 0.000013 BFGS: 94 13:43:03 -172.480231 0.000009 BFGS: 95 13:43:03 -172.480231 0.000007 BFGS: 96 13:43:03 -172.480231 0.000005 BFGS: 97 13:43:03 -172.480231 0.000006 BFGS: 98 13:43:03 -172.480231 0.000009 BFGS: 99 13:43:03 -172.480231 0.000015 BFGS: 100 13:43:03 -172.480231 0.000020 BFGS: 101 13:43:03 -172.480231 0.000023 BFGS: 102 13:43:03 -172.480231 0.000025 BFGS: 103 13:43:03 -172.480231 0.000020 BFGS: 104 13:43:03 -172.480231 0.000017 BFGS: 105 13:43:03 -172.480231 0.000015 BFGS: 106 13:43:03 -172.480231 0.000013 BFGS: 107 13:43:03 -172.480231 0.000008 BFGS: 108 13:43:03 -172.480231 0.000004 BFGS: 109 13:43:03 -172.480231 0.000002 BFGS: 110 13:43:03 -172.480231 0.000002 BFGS: 111 13:43:03 -172.480231 0.000002 BFGS: 112 13:43:03 -172.480231 0.000001 BFGS: 113 13:43:03 -172.480231 0.000002 BFGS: 114 13:43:03 -172.480231 0.000001 BFGS: 115 13:43:03 -172.480231 0.000001 BFGS: 116 13:43:03 -172.480231 0.000001 BFGS: 117 13:43:03 -172.480231 0.000000 BFGS: 118 13:43:03 -172.480231 0.000000 BFGS: 119 13:43:03 -172.480231 0.000000 BFGS: 120 13:43:03 -172.480231 0.000000 BFGS: 121 13:43:03 -172.480231 0.000000 BFGS: 122 13:43:03 -172.480231 0.000000 BFGS: 123 13:43:03 -172.480231 0.000000 BFGS: 124 13:43:03 -172.480231 0.000000 BFGS: 125 13:43:03 -172.480231 0.000000 BFGS: 126 13:43:03 -172.480231 0.000000 BFGS: 127 13:43:03 -172.480231 0.000000 BFGS: 128 13:43:03 -172.480231 0.000000 BFGS: 129 13:43:03 -172.480231 0.000000 BFGS: 130 13:43:03 -172.480231 0.000000 BFGS: 131 13:43:03 -172.480231 0.000000 BFGS: 132 13:43:03 -172.480231 0.000000 BFGS: 133 13:43:03 -172.480231 0.000000 BFGS: 134 13:43:03 -172.480231 0.000000 BFGS: 135 13:43:03 -172.480231 0.000000 BFGS: 136 13:43:03 -172.480231 0.000000 BFGS: 137 13:43:03 -172.480231 0.000000 BFGS: 138 13:43:03 -172.480231 0.000000 BFGS: 139 13:43:03 -172.480231 0.000000 BFGS: 140 13:43:03 -172.480231 0.000000 BFGS: 141 13:43:03 -172.480231 0.000000 BFGS: 142 13:43:03 -172.480231 0.000000 BFGS: 143 13:43:03 -172.480231 0.000000 BFGS: 144 13:43:03 -172.480231 0.000000 BFGS: 145 13:43:03 -172.480231 0.000000 BFGS: 146 13:43:03 -172.480231 0.000000 BFGS: 147 13:43:04 -172.480231 0.000000 BFGS: 148 13:43:04 -172.480231 0.000000 BFGS: 149 13:43:04 -172.480231 0.000000 BFGS: 150 13:43:04 -172.480231 0.000000 BFGS: 151 13:43:04 -172.480231 0.000000 BFGS: 152 13:43:04 -172.480231 0.000000 BFGS: 153 13:43:04 -172.480231 0.000000 BFGS: 154 13:43:04 -172.480231 0.000000 BFGS: 155 13:43:04 -172.480231 0.000000 BFGS: 156 13:43:04 -172.480231 0.000000 BFGS: 157 13:43:04 -172.480231 0.000000 BFGS: 158 13:43:04 -172.480231 0.000000 BFGS: 159 13:43:04 -172.480231 0.000000 BFGS: 160 13:43:04 -172.480231 0.000000 BFGS: 161 13:43:04 -172.480231 0.000000 BFGS: 162 13:43:04 -172.480231 0.000000 BFGS: 163 13:43:04 -172.480231 0.000000 BFGS: 164 13:43:04 -172.480231 0.000000 BFGS: 165 13:43:04 -172.480231 0.000000 BFGS: 166 13:43:04 -172.480231 0.000000 BFGS: 167 13:43:04 -172.480231 0.000000 BFGS: 168 13:43:04 -172.480231 0.000000 BFGS: 169 13:43:04 -172.480231 0.000000 BFGS: 170 13:43:04 -172.480231 0.000000 BFGS: 171 13:43:04 -172.480231 0.000000 BFGS: 172 13:43:04 -172.480231 0.000000 BFGS: 173 13:43:04 -172.480231 0.000000 BFGS: 174 13:43:04 -172.480231 0.000000 BFGS: 175 13:43:04 -172.480231 0.000000 BFGS: 176 13:43:04 -172.480231 0.000000 BFGS: 177 13:43:04 -172.480231 0.000000 BFGS: 178 13:43:04 -172.480231 0.000000 BFGS: 179 13:43:04 -172.480231 0.000000 BFGS: 180 13:43:04 -172.480231 0.000000 BFGS: 181 13:43:04 -172.480231 0.000000 BFGS: 182 13:43:04 -172.480231 0.000000 BFGS: 183 13:43:04 -172.480231 0.000000 BFGS: 184 13:43:04 -172.480231 0.000000 BFGS: 185 13:43:04 -172.480231 0.000000 BFGS: 186 13:43:04 -172.480231 0.000000 BFGS: 187 13:43:04 -172.480231 0.000000 BFGS: 188 13:43:04 -172.480231 0.000000 BFGS: 189 13:43:04 -172.480231 0.000000 BFGS: 190 13:43:04 -172.480231 0.000000 BFGS: 191 13:43:04 -172.480231 0.000000 BFGS: 192 13:43:04 -172.480231 0.000000 BFGS: 193 13:43:04 -172.480231 0.000000 BFGS: 194 13:43:04 -172.480231 0.000000 BFGS: 195 13:43:04 -172.480231 0.000000 BFGS: 196 13:43:04 -172.480231 0.000000 BFGS: 197 13:43:04 -172.480231 0.000000 Minimization converged after 197 steps. Maximum force component: 9.68945060991766e-09 eV/Angstrom Maximum stress component: 7.998202467358745e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[9.08916743e-32 2.97864581e-31 8.48215357e-01] [2.36048222e-33 1.11699218e-32 9.82153573e-02] [0.00000000e+00 8.19127597e-32 7.41072500e-01] [6.89886272e-33 4.28180335e-32 2.05358214e-01] [0.00000000e+00 5.95729162e-32 6.69643929e-01] [2.37838936e-33 5.95729162e-32 3.12501072e-01] [0.00000000e+00 8.19127597e-32 5.62501072e-01] [0.00000000e+00 7.44661452e-33 3.83929643e-01] [4.39851657e-32 2.23398436e-31 9.55358214e-01] [1.15529968e-32 5.21263016e-32 4.91072500e-01] [3.33333333e-01 6.66666667e-01 7.05358214e-01] [3.33333333e-01 6.66666667e-01 9.19643929e-01] [3.33333333e-01 6.66666667e-01 3.48215357e-01] [3.33333333e-01 6.66666667e-01 2.67867859e-02] [3.33333333e-01 6.66666667e-01 1.33929643e-01] [3.33333333e-01 6.66666667e-01 2.41072500e-01] [3.33333333e-01 6.66666667e-01 8.12501072e-01] [3.33333333e-01 6.66666667e-01 4.55358214e-01] [3.33333333e-01 6.66666667e-01 5.98215357e-01] [6.66666667e-01 3.33333333e-01 6.25010716e-02] [6.66666667e-01 3.33333333e-01 1.69643929e-01] [6.66666667e-01 3.33333333e-01 2.76786786e-01] [6.66666667e-01 3.33333333e-01 9.91072500e-01] [6.66666667e-01 3.33333333e-01 4.19643929e-01] [6.66666667e-01 3.33333333e-01 8.83929643e-01] [6.66666667e-01 3.33333333e-01 7.76786786e-01] [6.66666667e-01 3.33333333e-01 6.33929643e-01] [6.66666667e-01 3.33333333e-01 5.26786786e-01] [0.00000000e+00 8.19127597e-32 8.21429643e-01] [0.00000000e+00 2.97864581e-32 6.42858214e-01] [0.00000000e+00 2.97864581e-32 7.14286786e-01] [0.00000000e+00 4.46796871e-32 5.35715357e-01] [1.37177861e-33 2.04781899e-32 7.14296430e-02] [5.89583340e-32 1.34039061e-31 4.64286786e-01] [1.02480485e-32 4.46796871e-32 1.78572500e-01] [1.21907297e-31 3.27651039e-31 9.28572500e-01] [0.00000000e+00 7.07428379e-32 2.85715357e-01] [2.08612649e-32 7.07428379e-32 3.57143929e-01] [3.33333333e-01 6.66666667e-01 1.07159659e-06] [3.33333333e-01 6.66666667e-01 5.71429643e-01] [3.33333333e-01 6.66666667e-01 7.85715357e-01] [3.33333333e-01 6.66666667e-01 1.07143929e-01] [3.33333333e-01 6.66666667e-01 8.92858214e-01] [3.33333333e-01 6.66666667e-01 2.14286786e-01] [3.33333333e-01 6.66666667e-01 4.28572500e-01] [3.33333333e-01 6.66666667e-01 3.21429643e-01] [3.33333333e-01 6.66666667e-01 6.78572500e-01] [6.66666667e-01 3.33333333e-01 9.64286786e-01] [6.66666667e-01 3.33333333e-01 3.92858214e-01] [6.66666667e-01 3.33333333e-01 8.57143929e-01] [6.66666667e-01 3.33333333e-01 7.50001072e-01] [6.66666667e-01 3.33333333e-01 6.07143929e-01] [6.66666667e-01 3.33333333e-01 3.57153573e-02] [6.66666667e-01 3.33333333e-01 5.00001072e-01] [6.66666667e-01 3.33333333e-01 1.42858214e-01] [6.66666667e-01 3.33333333e-01 2.50001072e-01]] cellpar = Cell([[3.822618442469686, -3.1673521588583167e-18, 4.0410197667291254e-18], [-1.911309221234843, 3.310484680153652, 8.12688555629202e-18], [9.238958452371994e-17, 2.6788965487388965e-16, 87.39233687695871]]) forces = [[ 1.02435105e-26 2.97017298e-26 9.68945061e-09] [ 5.31068184e-28 1.52472674e-27 4.98540098e-10] [-2.44408217e-27 -7.08677643e-27 -2.31188454e-09] [-1.52861232e-27 -4.41717133e-27 -1.44212820e-09] [ 5.11419371e-27 1.48440801e-26 4.84137599e-09] [ 7.70751590e-27 2.23484475e-26 7.29062512e-09] [-7.40486568e-27 -2.14860335e-26 -7.00814812e-09] [-3.79488419e-27 -1.10035154e-26 -3.58962322e-09] [ 4.01262146e-27 1.16272887e-26 3.79368172e-09] [ 3.60301260e-27 1.04547413e-26 3.41003135e-09] [-3.80191836e-27 -1.10239114e-26 -3.59627692e-09] [-6.11513789e-27 -1.77312430e-26 -5.78437703e-09] [-1.53141444e-28 -4.44043653e-28 -1.44858197e-10] [-3.48961488e-27 -1.01183670e-26 -3.30086557e-09] [-1.47944118e-27 -4.28216652e-27 -1.39751828e-09] [-1.02381831e-26 -2.96862829e-26 -9.68441142e-09] [ 1.31397646e-27 3.79482060e-27 1.23910176e-09] [-4.91531330e-28 -1.42522730e-27 -4.64944959e-10] [-2.68475258e-27 -7.78461605e-27 -2.53953736e-09] [ 3.77148071e-28 1.09356555e-27 3.56748560e-10] [ 8.36530669e-27 2.42557550e-26 7.91283676e-09] [ 9.23241177e-28 2.67699829e-27 8.73304110e-10] [ 9.96450952e-28 2.88170471e-27 9.40652446e-10] [-2.25822087e-28 -6.54785940e-28 -2.13607627e-10] [-5.49605968e-27 -1.59437553e-26 -5.20068566e-09] [-5.95342119e-27 -1.72623349e-26 -5.63140740e-09] [ 7.55369110e-27 2.19024224e-26 7.14512053e-09] [ 1.70233788e-27 4.94361037e-27 1.61216196e-09] [ 8.69982450e-27 2.52408515e-26 8.23306409e-09] [ 5.22292589e-27 1.51442159e-26 4.94042376e-09] [-2.73151677e-27 -7.90507162e-27 -2.57996892e-09] [-4.43123967e-27 -1.28486698e-26 -4.19155895e-09] [ 1.04941275e-27 3.03527091e-27 9.90749600e-10] [ 3.36102664e-27 9.73037674e-27 3.17542932e-09] [ 2.69293351e-27 7.80833718e-27 2.54727579e-09] [-5.43256364e-29 -1.42380485e-28 -4.75840131e-11] [ 3.79713524e-27 1.10100425e-26 3.59175251e-09] [-1.58027291e-27 -4.56696462e-27 -1.49099454e-09] [-2.12560123e-27 -6.16332007e-27 -2.01062988e-09] [-3.73796518e-27 -1.08536153e-26 -3.53958610e-09] [-1.31500731e-27 -3.80537976e-27 -1.24197846e-09] [-1.86630320e-27 -5.41146843e-27 -1.76535698e-09] [-4.98312841e-27 -1.44489074e-26 -4.71359666e-09] [-7.28450312e-27 -2.11218942e-26 -6.89049263e-09] [-1.46089094e-27 -4.22837888e-27 -1.37997140e-09] [ 3.69126756e-27 1.07030722e-26 3.49161109e-09] [ 6.89009169e-28 1.99782724e-27 6.51741446e-10] [ 3.42186388e-27 9.92191856e-27 3.23677915e-09] [-1.94474140e-27 -5.63890513e-27 -1.83955255e-09] [ 1.98849878e-27 5.75821239e-27 1.87904153e-09] [-4.66500617e-27 -1.35264911e-26 -4.41268129e-09] [ 2.52134366e-27 7.31080118e-27 2.38496705e-09] [-1.41714783e-27 -4.10911301e-27 -1.34049592e-09] [ 2.32254343e-27 6.72679675e-27 2.19501809e-09] [ 5.49831598e-27 1.59427275e-26 5.20091831e-09] [-2.50306739e-27 -7.25780794e-27 -2.36767932e-09]] stress = [-7.99820247e-12 -7.99820247e-12 -4.45446490e-12 9.82793685e-28 -1.62296968e-27 5.16205311e-28] energy per atom = -3.080004130545879 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 3.1249729e-01] [0.0000000e+00 0.0000000e+00 5.9818743e-01] [0.0000000e+00 0.0000000e+00 6.6964164e-01] [0.0000000e+00 0.0000000e+00 4.9107699e-01] [0.0000000e+00 0.0000000e+00 7.7678890e-01] [0.0000000e+00 0.0000000e+00 4.1961772e-01] [0.0000000e+00 0.0000000e+00 8.8396116e-01] [0.0000000e+00 0.0000000e+00 9.9109943e-01] [0.0000000e+00 0.0000000e+00 2.0534740e-01] [0.0000000e+00 0.0000000e+00 9.8203232e-02] [3.3333333e-01 6.6666667e-01 5.6249781e-01] [3.3333333e-01 6.6666667e-01 1.3391723e-01] [3.3333333e-01 6.6666667e-01 2.4106761e-01] [3.3333333e-01 6.6666667e-01 2.6777804e-02] [3.3333333e-01 6.6666667e-01 9.5532536e-01] [3.3333333e-01 6.6666667e-01 3.4821662e-01] [3.3333333e-01 6.6666667e-01 8.1250907e-01] [3.3333333e-01 6.6666667e-01 4.5539061e-01] [3.3333333e-01 6.6666667e-01 7.0535703e-01] [6.6666667e-01 3.3333333e-01 6.2487162e-02] [6.6666667e-01 3.3333333e-01 1.6963069e-01] [6.6666667e-01 3.3333333e-01 2.7678280e-01] [6.6666667e-01 3.3333333e-01 3.8393113e-01] [6.6666667e-01 3.3333333e-01 5.2678762e-01] [6.6666667e-01 3.3333333e-01 6.3395968e-01] [6.6666667e-01 3.3333333e-01 7.4107518e-01] [6.6666667e-01 3.3333333e-01 8.4820172e-01] [6.6666667e-01 3.3333333e-01 9.1963748e-01] [0.0000000e+00 0.0000000e+00 2.8570803e-01] [0.0000000e+00 0.0000000e+00 4.6429557e-01] [0.0000000e+00 0.0000000e+00 5.7141582e-01] [0.0000000e+00 0.0000000e+00 7.1433892e-02] [0.0000000e+00 0.0000000e+00 3.9284155e-01] [0.0000000e+00 0.0000000e+00 6.4286040e-01] [0.0000000e+00 0.0000000e+00 1.7857175e-01] [0.0000000e+00 0.0000000e+00 9.6430174e-01] [0.0000000e+00 0.0000000e+00 7.5000540e-01] [0.0000000e+00 0.0000000e+00 8.5716268e-01] [3.3333333e-01 6.6666667e-01 5.3571106e-01] [3.3333333e-01 6.6666667e-01 7.8572182e-01] [3.3333333e-01 6.6666667e-01 9.2856290e-01] [3.3333333e-01 6.6666667e-01 4.2857195e-01] [3.3333333e-01 6.6666667e-01 6.7856875e-01] [3.3333333e-01 6.6666667e-01 3.2142428e-01] [3.3333333e-01 6.6666667e-01 1.6796052e-05] [3.3333333e-01 6.6666667e-01 2.1428972e-01] [3.3333333e-01 6.6666667e-01 1.0715229e-01] [6.6666667e-01 3.3333333e-01 6.0715167e-01] [6.6666667e-01 3.3333333e-01 7.1429237e-01] [6.6666667e-01 3.3333333e-01 5.0000102e-01] [6.6666667e-01 3.3333333e-01 3.5713554e-02] [6.6666667e-01 3.3333333e-01 8.2143443e-01] [6.6666667e-01 3.3333333e-01 1.4286021e-01] [6.6666667e-01 3.3333333e-01 8.9286516e-01] [6.6666667e-01 3.3333333e-01 3.5714633e-01] [6.6666667e-01 3.3333333e-01 2.5000505e-01]] spacegroup = 156 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 86.8752]] ========================================= Step Time Energy fmax BFGS: 0 13:43:09 -172.375162 0.208012 BFGS: 1 13:43:09 -172.377141 0.205271 BFGS: 2 13:43:09 -172.400646 0.184096 BFGS: 3 13:43:09 -172.416626 0.300583 BFGS: 4 13:43:09 -172.431492 0.345720 BFGS: 5 13:43:09 -172.446003 0.336253 BFGS: 6 13:43:09 -172.459215 0.283930 BFGS: 7 13:43:09 -172.469630 0.195144 BFGS: 8 13:43:09 -172.475546 0.090594 BFGS: 9 13:43:09 -172.476906 0.078320 BFGS: 10 13:43:09 -172.478972 0.072670 BFGS: 11 13:43:09 -172.479625 0.056227 BFGS: 12 13:43:09 -172.479977 0.027778 BFGS: 13 13:43:09 -172.480082 0.013622 BFGS: 14 13:43:09 -172.480122 0.010846 BFGS: 15 13:43:09 -172.480148 0.008647 BFGS: 16 13:43:09 -172.480174 0.007553 BFGS: 17 13:43:09 -172.480192 0.006717 BFGS: 18 13:43:09 -172.480203 0.004303 BFGS: 19 13:43:09 -172.480207 0.002545 BFGS: 20 13:43:09 -172.480208 0.002078 BFGS: 21 13:43:09 -172.480209 0.002168 BFGS: 22 13:43:09 -172.480210 0.001985 BFGS: 23 13:43:09 -172.480212 0.001849 BFGS: 24 13:43:09 -172.480212 0.001741 BFGS: 25 13:43:09 -172.480213 0.001619 BFGS: 26 13:43:09 -172.480213 0.001491 BFGS: 27 13:43:09 -172.480214 0.001380 BFGS: 28 13:43:09 -172.480214 0.001317 BFGS: 29 13:43:09 -172.480215 0.001339 BFGS: 30 13:43:09 -172.480215 0.001418 BFGS: 31 13:43:09 -172.480216 0.001486 BFGS: 32 13:43:09 -172.480216 0.001510 BFGS: 33 13:43:09 -172.480217 0.001560 BFGS: 34 13:43:09 -172.480218 0.001993 BFGS: 35 13:43:09 -172.480219 0.002161 BFGS: 36 13:43:09 -172.480220 0.002044 BFGS: 37 13:43:09 -172.480221 0.002179 BFGS: 38 13:43:09 -172.480222 0.002398 BFGS: 39 13:43:09 -172.480223 0.002244 BFGS: 40 13:43:09 -172.480225 0.002387 BFGS: 41 13:43:09 -172.480227 0.002332 BFGS: 42 13:43:09 -172.480228 0.001744 BFGS: 43 13:43:09 -172.480229 0.001525 BFGS: 44 13:43:09 -172.480229 0.001147 BFGS: 45 13:43:09 -172.480230 0.001469 BFGS: 46 13:43:09 -172.480230 0.001734 BFGS: 47 13:43:09 -172.480230 0.001545 BFGS: 48 13:43:09 -172.480231 0.000992 BFGS: 49 13:43:10 -172.480231 0.000582 BFGS: 50 13:43:10 -172.480231 0.000539 BFGS: 51 13:43:10 -172.480231 0.000614 BFGS: 52 13:43:10 -172.480231 0.000578 BFGS: 53 13:43:10 -172.480231 0.000374 BFGS: 54 13:43:10 -172.480231 0.000221 BFGS: 55 13:43:10 -172.480231 0.000194 BFGS: 56 13:43:10 -172.480231 0.000164 BFGS: 57 13:43:10 -172.480231 0.000186 BFGS: 58 13:43:10 -172.480231 0.000187 BFGS: 59 13:43:10 -172.480231 0.000182 BFGS: 60 13:43:10 -172.480231 0.000139 BFGS: 61 13:43:10 -172.480231 0.000122 BFGS: 62 13:43:10 -172.480231 0.000146 BFGS: 63 13:43:10 -172.480231 0.000166 BFGS: 64 13:43:10 -172.480231 0.000192 BFGS: 65 13:43:10 -172.480231 0.000166 BFGS: 66 13:43:10 -172.480231 0.000095 BFGS: 67 13:43:10 -172.480231 0.000100 BFGS: 68 13:43:10 -172.480231 0.000104 BFGS: 69 13:43:10 -172.480231 0.000082 BFGS: 70 13:43:10 -172.480231 0.000076 BFGS: 71 13:43:10 -172.480231 0.000058 BFGS: 72 13:43:10 -172.480231 0.000038 BFGS: 73 13:43:10 -172.480231 0.000026 BFGS: 74 13:43:10 -172.480231 0.000026 BFGS: 75 13:43:10 -172.480231 0.000035 BFGS: 76 13:43:10 -172.480231 0.000042 BFGS: 77 13:43:10 -172.480231 0.000047 BFGS: 78 13:43:10 -172.480231 0.000052 BFGS: 79 13:43:10 -172.480231 0.000043 BFGS: 80 13:43:10 -172.480231 0.000023 BFGS: 81 13:43:10 -172.480231 0.000017 BFGS: 82 13:43:10 -172.480231 0.000014 BFGS: 83 13:43:10 -172.480231 0.000016 BFGS: 84 13:43:10 -172.480231 0.000020 BFGS: 85 13:43:10 -172.480231 0.000025 BFGS: 86 13:43:10 -172.480231 0.000034 BFGS: 87 13:43:10 -172.480231 0.000036 BFGS: 88 13:43:10 -172.480231 0.000031 BFGS: 89 13:43:10 -172.480231 0.000040 BFGS: 90 13:43:10 -172.480231 0.000044 BFGS: 91 13:43:10 -172.480231 0.000033 BFGS: 92 13:43:10 -172.480231 0.000017 BFGS: 93 13:43:10 -172.480231 0.000010 BFGS: 94 13:43:10 -172.480231 0.000012 BFGS: 95 13:43:10 -172.480231 0.000010 BFGS: 96 13:43:10 -172.480231 0.000009 BFGS: 97 13:43:10 -172.480231 0.000013 BFGS: 98 13:43:10 -172.480231 0.000014 BFGS: 99 13:43:10 -172.480231 0.000012 BFGS: 100 13:43:10 -172.480231 0.000014 BFGS: 101 13:43:10 -172.480231 0.000020 BFGS: 102 13:43:10 -172.480231 0.000025 BFGS: 103 13:43:10 -172.480231 0.000027 BFGS: 104 13:43:10 -172.480231 0.000030 BFGS: 105 13:43:10 -172.480231 0.000025 BFGS: 106 13:43:10 -172.480231 0.000021 BFGS: 107 13:43:10 -172.480231 0.000026 BFGS: 108 13:43:10 -172.480231 0.000024 BFGS: 109 13:43:10 -172.480231 0.000020 BFGS: 110 13:43:10 -172.480231 0.000012 BFGS: 111 13:43:10 -172.480231 0.000006 BFGS: 112 13:43:10 -172.480231 0.000003 BFGS: 113 13:43:10 -172.480231 0.000002 BFGS: 114 13:43:10 -172.480231 0.000002 BFGS: 115 13:43:10 -172.480231 0.000002 BFGS: 116 13:43:10 -172.480231 0.000002 BFGS: 117 13:43:10 -172.480231 0.000001 BFGS: 118 13:43:10 -172.480231 0.000001 BFGS: 119 13:43:10 -172.480231 0.000001 BFGS: 120 13:43:10 -172.480231 0.000001 BFGS: 121 13:43:10 -172.480231 0.000000 BFGS: 122 13:43:10 -172.480231 0.000000 BFGS: 123 13:43:10 -172.480231 0.000000 BFGS: 124 13:43:10 -172.480231 0.000000 BFGS: 125 13:43:10 -172.480231 0.000000 BFGS: 126 13:43:10 -172.480231 0.000000 BFGS: 127 13:43:10 -172.480231 0.000000 BFGS: 128 13:43:10 -172.480231 0.000000 BFGS: 129 13:43:10 -172.480231 0.000000 BFGS: 130 13:43:10 -172.480231 0.000000 BFGS: 131 13:43:10 -172.480231 0.000000 BFGS: 132 13:43:11 -172.480231 0.000000 BFGS: 133 13:43:11 -172.480231 0.000000 BFGS: 134 13:43:11 -172.480231 0.000000 BFGS: 135 13:43:11 -172.480231 0.000000 BFGS: 136 13:43:11 -172.480231 0.000000 BFGS: 137 13:43:11 -172.480231 0.000000 BFGS: 138 13:43:11 -172.480231 0.000000 BFGS: 139 13:43:11 -172.480231 0.000000 BFGS: 140 13:43:11 -172.480231 0.000000 BFGS: 141 13:43:11 -172.480231 0.000000 BFGS: 142 13:43:11 -172.480231 0.000000 BFGS: 143 13:43:11 -172.480231 0.000000 BFGS: 144 13:43:11 -172.480231 0.000000 BFGS: 145 13:43:11 -172.480231 0.000000 BFGS: 146 13:43:11 -172.480231 0.000000 BFGS: 147 13:43:11 -172.480231 0.000000 BFGS: 148 13:43:11 -172.480231 0.000000 BFGS: 149 13:43:11 -172.480231 0.000000 BFGS: 150 13:43:11 -172.480231 0.000000 BFGS: 151 13:43:11 -172.480231 0.000000 BFGS: 152 13:43:11 -172.480231 0.000000 BFGS: 153 13:43:11 -172.480231 0.000000 BFGS: 154 13:43:11 -172.480231 0.000000 BFGS: 155 13:43:11 -172.480231 0.000000 BFGS: 156 13:43:11 -172.480231 0.000000 BFGS: 157 13:43:11 -172.480231 0.000000 BFGS: 158 13:43:11 -172.480231 0.000000 BFGS: 159 13:43:11 -172.480231 0.000000 BFGS: 160 13:43:11 -172.480231 0.000000 BFGS: 161 13:43:11 -172.480231 0.000000 BFGS: 162 13:43:11 -172.480231 0.000000 BFGS: 163 13:43:11 -172.480231 0.000000 BFGS: 164 13:43:11 -172.480231 0.000000 BFGS: 165 13:43:11 -172.480231 0.000000 BFGS: 166 13:43:11 -172.480231 0.000000 BFGS: 167 13:43:11 -172.480231 0.000000 BFGS: 168 13:43:11 -172.480231 0.000000 BFGS: 169 13:43:11 -172.480231 0.000000 BFGS: 170 13:43:11 -172.480231 0.000000 BFGS: 171 13:43:11 -172.480231 0.000000 BFGS: 172 13:43:11 -172.480231 0.000000 BFGS: 173 13:43:11 -172.480231 0.000000 BFGS: 174 13:43:11 -172.480231 0.000000 BFGS: 175 13:43:11 -172.480231 0.000000 BFGS: 176 13:43:11 -172.480231 0.000000 BFGS: 177 13:43:11 -172.480231 0.000000 BFGS: 178 13:43:11 -172.480231 0.000000 BFGS: 179 13:43:11 -172.480231 0.000000 BFGS: 180 13:43:11 -172.480231 0.000000 BFGS: 181 13:43:11 -172.480231 0.000000 BFGS: 182 13:43:11 -172.480231 0.000000 BFGS: 183 13:43:11 -172.480231 0.000000 BFGS: 184 13:43:11 -172.480231 0.000000 BFGS: 185 13:43:11 -172.480231 0.000000 BFGS: 186 13:43:11 -172.480231 0.000000 BFGS: 187 13:43:11 -172.480231 0.000000 BFGS: 188 13:43:11 -172.480231 0.000000 BFGS: 189 13:43:11 -172.480231 0.000000 BFGS: 190 13:43:11 -172.480231 0.000000 BFGS: 191 13:43:11 -172.480231 0.000000 BFGS: 192 13:43:11 -172.480231 0.000000 BFGS: 193 13:43:11 -172.480231 0.000000 BFGS: 194 13:43:11 -172.480231 0.000000 BFGS: 195 13:43:11 -172.480231 0.000000 BFGS: 196 13:43:11 -172.480231 0.000000 Minimization converged after 196 steps. Maximum force component: 9.658147691327111e-09 eV/Angstrom Maximum stress component: 1.5514566690758453e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.14579400e-32 7.44661452e-33 3.12501071e-01] [5.94213483e-32 4.46796871e-32 5.98215357e-01] [1.10897254e-31 6.70195307e-32 6.69643928e-01] [8.84416564e-32 4.46796871e-32 4.91072500e-01] [1.43142040e-31 6.70195307e-32 7.76786786e-01] [1.33504418e-31 1.63825519e-31 4.19643928e-01] [1.88122292e-32 0.00000000e+00 8.83929643e-01] [1.67744520e-31 1.93611978e-31 9.91072500e-01] [4.94406212e-32 5.21263016e-32 2.05358214e-01] [1.46059228e-32 7.44661452e-33 9.82153569e-02] [3.33333333e-01 6.66666667e-01 5.62501071e-01] [3.33333333e-01 6.66666667e-01 1.33929643e-01] [3.33333333e-01 6.66666667e-01 2.41072500e-01] [3.33333333e-01 6.66666667e-01 2.67867856e-02] [3.33333333e-01 6.66666667e-01 9.55358214e-01] [3.33333333e-01 6.66666667e-01 3.48215357e-01] [3.33333333e-01 6.66666667e-01 8.12501071e-01] [3.33333333e-01 6.66666667e-01 4.55358214e-01] [3.33333333e-01 6.66666667e-01 7.05358214e-01] [6.66666667e-01 3.33333333e-01 6.25010713e-02] [6.66666667e-01 3.33333333e-01 1.69643928e-01] [6.66666667e-01 3.33333333e-01 2.76786785e-01] [6.66666667e-01 3.33333333e-01 3.83929643e-01] [6.66666667e-01 3.33333333e-01 5.26786786e-01] [6.66666667e-01 3.33333333e-01 6.33929643e-01] [6.66666667e-01 3.33333333e-01 7.41072500e-01] [6.66666667e-01 3.33333333e-01 8.48215357e-01] [6.66666667e-01 3.33333333e-01 9.19643928e-01] [3.10734992e-32 1.86165363e-32 2.85715357e-01] [1.08171603e-31 7.44661452e-32 4.64286786e-01] [4.42966121e-32 5.95729162e-32 5.71429643e-01] [4.75989524e-33 1.86165363e-33 7.14296427e-02] [6.84802022e-32 5.95729162e-32 3.92858214e-01] [1.73515577e-32 0.00000000e+00 6.42858214e-01] [3.99497691e-32 4.28180335e-32 1.78572500e-01] [1.16081232e-31 0.00000000e+00 9.64286786e-01] [1.21568347e-31 8.19127597e-32 7.50001071e-01] [1.58765605e-31 5.95729162e-32 8.57143928e-01] [3.33333333e-01 6.66666667e-01 5.35715357e-01] [3.33333333e-01 6.66666667e-01 7.85715357e-01] [3.33333333e-01 6.66666667e-01 9.28572500e-01] [3.33333333e-01 6.66666667e-01 4.28572500e-01] [3.33333333e-01 6.66666667e-01 6.78572500e-01] [3.33333333e-01 6.66666667e-01 3.21429643e-01] [3.33333333e-01 6.66666667e-01 1.07128845e-06] [3.33333333e-01 6.66666667e-01 2.14286786e-01] [3.33333333e-01 6.66666667e-01 1.07143928e-01] [6.66666667e-01 3.33333333e-01 6.07143928e-01] [6.66666667e-01 3.33333333e-01 7.14286786e-01] [6.66666667e-01 3.33333333e-01 5.00001071e-01] [6.66666667e-01 3.33333333e-01 3.57153570e-02] [6.66666667e-01 3.33333333e-01 8.21429643e-01] [6.66666667e-01 3.33333333e-01 1.42858214e-01] [6.66666667e-01 3.33333333e-01 8.92858214e-01] [6.66666667e-01 3.33333333e-01 3.57143928e-01] [6.66666667e-01 3.33333333e-01 2.50001071e-01]] cellpar = Cell([[3.8226184424461587, -2.0290989318198096e-18, 3.927587930437577e-18], [-1.9113092212230793, 3.310484680133276, 8.586621716095752e-18], [8.984594548929634e-17, 2.7867696798080054e-16, 87.39233687677604]]) forces = [[ 5.45653044e-27 1.69086767e-26 5.30360682e-09] [-1.82302772e-27 -5.65452157e-27 -1.77324254e-09] [ 9.75187339e-29 3.02475810e-28 9.48555887e-11] [ 3.42049752e-27 1.06094256e-26 3.32708693e-09] [-1.30594960e-27 -4.05069003e-27 -1.27028534e-09] [-8.29547843e-27 -2.57302515e-26 -8.06893669e-09] [ 3.63036451e-27 1.12603743e-26 3.53122265e-09] [-7.31076412e-27 -2.26759434e-26 -7.11111400e-09] [-9.80153072e-27 -3.04016041e-26 -9.53386010e-09] [ 3.60037056e-27 1.11832945e-26 3.50595870e-09] [-1.24293964e-27 -3.85525076e-27 -1.20899612e-09] [ 9.47078272e-27 2.93757164e-26 9.21214452e-09] [-2.43372031e-27 -7.56467208e-27 -2.37116857e-09] [-1.35155818e-27 -4.19215505e-27 -1.31464839e-09] [ 7.02640051e-28 2.17939271e-27 6.83451609e-10] [ 2.88040536e-27 8.95016403e-27 2.80565507e-09] [-3.66540812e-27 -1.13690697e-26 -3.56530926e-09] [ 2.31963737e-27 7.19486568e-27 2.25629025e-09] [ 6.62173063e-27 2.05387545e-26 6.44089737e-09] [-1.65876920e-27 -5.14503763e-27 -1.61346977e-09] [-2.16686880e-27 -6.72102034e-27 -2.10769364e-09] [ 6.12245405e-27 1.89901383e-26 5.95525557e-09] [-6.85627220e-27 -2.12662368e-26 -6.66903383e-09] [ 3.16292739e-27 9.77860910e-27 3.06872904e-09] [-4.56986627e-27 -1.41744457e-26 -4.44506751e-09] [-5.54743889e-28 -1.72066023e-27 -5.39594353e-10] [-4.52188613e-27 -1.40296130e-26 -4.39937538e-09] [ 7.13801831e-27 2.21401343e-26 6.94308572e-09] [ 7.27089691e-27 2.25522865e-26 7.07233553e-09] [ 3.37461433e-27 1.04671088e-26 3.28245677e-09] [-1.57395072e-27 -4.88195445e-27 -1.53096760e-09] [ 2.85258225e-28 8.84791148e-28 2.77468090e-10] [-3.99142386e-27 -1.23802793e-26 -3.88242181e-09] [-7.25133325e-28 -2.24916055e-27 -7.05330613e-10] [-9.92930779e-27 -3.07979328e-26 -9.65814769e-09] [-4.41507669e-27 -1.37102848e-26 -4.29841596e-09] [-4.23938409e-28 -1.31493825e-27 -4.12361048e-10] [ 3.97900564e-28 1.23417615e-27 3.87034273e-10] [ 1.51133095e-27 4.68772546e-27 1.47005792e-09] [-1.83681028e-27 -5.69727122e-27 -1.78664871e-09] [ 3.52274405e-27 1.09265658e-26 3.42654121e-09] [-2.81644932e-27 -8.71988418e-27 -2.73562384e-09] [ 7.08470873e-27 2.19747829e-26 6.89123197e-09] [ 1.67947283e-27 5.20925450e-27 1.63360800e-09] [-4.89599577e-27 -1.51860081e-26 -4.76229071e-09] [-7.68296221e-27 -2.38463508e-26 -7.47705859e-09] [ 6.99576192e-27 2.16988948e-26 6.80471422e-09] [-5.05572287e-27 -1.56814369e-26 -4.91765582e-09] [ 1.09401470e-27 3.39332729e-27 1.06413818e-09] [ 4.74694026e-27 1.47236796e-26 4.61730577e-09] [-1.09221147e-27 -3.38773420e-27 -1.06238420e-09] [-5.84972846e-27 -1.81442199e-26 -5.68997786e-09] [ 3.29812388e-27 1.02298569e-26 3.20805520e-09] [ 7.94021552e-27 2.46283254e-26 7.72337567e-09] [-2.84546906e-27 -8.82584835e-27 -2.76776196e-09] [ 6.88017009e-27 2.13403613e-26 6.69227909e-09]] stress = [-1.55145667e-11 -1.55145667e-11 -1.05464202e-11 2.25727286e-27 -3.73901935e-27 7.53748662e-28] energy per atom = -3.080004130545883 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.02677921] [0. 0. 0.77678864] [0. 0. 0.8839063 ] [0. 0. 0.66964238] [0. 0. 0.95532981] [0. 0. 0.56249281] [0. 0. 0.45535178] [0. 0. 0.34821204] [0. 0. 0.24107229] [0. 0. 0.13392363] [0.66666667 0.33333333 0.91966792] [0.66666667 0.33333333 0.06249213] [0.66666667 0.33333333 0.1696382 ] [0.66666667 0.33333333 0.27678404] [0.66666667 0.33333333 0.70535843] [0.66666667 0.33333333 0.38392548] [0.66666667 0.33333333 0.59821036] [0.66666667 0.33333333 0.81251394] [0.66666667 0.33333333 0.49106803] [0.33333333 0.66666667 0.3124967 ] [0.33333333 0.66666667 0.20535477] [0.33333333 0.66666667 0.41963759] [0.33333333 0.66666667 0.09820836] [0.33333333 0.66666667 0.52677924] [0.33333333 0.66666667 0.99109639] [0.33333333 0.66666667 0.63392677] [0.33333333 0.66666667 0.74107563] [0.33333333 0.66666667 0.84823496] [0. 0. 0.53571864] [0. 0. 0.64286079] [0. 0. 0.42857371] [0. 0. 0.32142612] [0. 0. 0.21428834] [0. 0. 0.10714835] [0. 0. 0.75000353] [0. 0. 0. ] [0. 0. 0.85714232] [0. 0. 0.92856922] [0.66666667 0.33333333 0.67856982] [0.66666667 0.33333333 0.35714805] [0.66666667 0.33333333 0.89285672] [0.66666667 0.33333333 0.25000324] [0.66666667 0.33333333 0.46429636] [0.66666667 0.33333333 0.14285766] [0.66666667 0.33333333 0.03571284] [0.66666667 0.33333333 0.57143257] [0.66666667 0.33333333 0.78571281] [0.33333333 0.66666667 0.82144543] [0.33333333 0.66666667 0.96429568] [0.33333333 0.66666667 0.71429227] [0.33333333 0.66666667 0.60715091] [0.33333333 0.66666667 0.50000903] [0.33333333 0.66666667 0.39285749] [0.33333333 0.66666667 0.28570904] [0.33333333 0.66666667 0.17856963] [0.33333333 0.66666667 0.07143192]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 86.8758]] ========================================= Step Time Energy fmax BFGS: 0 13:43:15 -172.380816 0.200210 BFGS: 1 13:43:16 -172.382608 0.198261 BFGS: 2 13:43:16 -172.407493 0.166001 BFGS: 3 13:43:16 -172.425418 0.217236 BFGS: 4 13:43:16 -172.440013 0.273663 BFGS: 5 13:43:16 -172.452538 0.292797 BFGS: 6 13:43:16 -172.463161 0.277320 BFGS: 7 13:43:16 -172.471495 0.226374 BFGS: 8 13:43:16 -172.476676 0.136121 BFGS: 9 13:43:16 -172.478100 0.090186 BFGS: 10 13:43:16 -172.479525 0.060375 BFGS: 11 13:43:16 -172.479903 0.046902 BFGS: 12 13:43:16 -172.480111 0.021846 BFGS: 13 13:43:16 -172.480181 0.008257 BFGS: 14 13:43:16 -172.480200 0.008564 BFGS: 15 13:43:16 -172.480206 0.006431 BFGS: 16 13:43:16 -172.480212 0.004276 BFGS: 17 13:43:16 -172.480217 0.003856 BFGS: 18 13:43:16 -172.480220 0.003624 BFGS: 19 13:43:16 -172.480222 0.002229 BFGS: 20 13:43:16 -172.480222 0.001551 BFGS: 21 13:43:16 -172.480223 0.001383 BFGS: 22 13:43:16 -172.480223 0.001257 BFGS: 23 13:43:16 -172.480224 0.001233 BFGS: 24 13:43:16 -172.480224 0.001073 BFGS: 25 13:43:16 -172.480224 0.000994 BFGS: 26 13:43:16 -172.480225 0.000913 BFGS: 27 13:43:16 -172.480225 0.000847 BFGS: 28 13:43:16 -172.480225 0.000944 BFGS: 29 13:43:16 -172.480225 0.001100 BFGS: 30 13:43:16 -172.480225 0.000967 BFGS: 31 13:43:16 -172.480226 0.000886 BFGS: 32 13:43:17 -172.480226 0.000900 BFGS: 33 13:43:17 -172.480226 0.000874 BFGS: 34 13:43:17 -172.480226 0.001436 BFGS: 35 13:43:17 -172.480227 0.001768 BFGS: 36 13:43:17 -172.480227 0.001565 BFGS: 37 13:43:17 -172.480227 0.001247 BFGS: 38 13:43:17 -172.480228 0.001277 BFGS: 39 13:43:17 -172.480228 0.001125 BFGS: 40 13:43:17 -172.480229 0.001479 BFGS: 41 13:43:17 -172.480229 0.001691 BFGS: 42 13:43:17 -172.480229 0.001355 BFGS: 43 13:43:17 -172.480230 0.000860 BFGS: 44 13:43:17 -172.480230 0.000762 BFGS: 45 13:43:17 -172.480230 0.000720 BFGS: 46 13:43:17 -172.480230 0.001034 BFGS: 47 13:43:17 -172.480230 0.001114 BFGS: 48 13:43:17 -172.480231 0.000869 BFGS: 49 13:43:17 -172.480231 0.000573 BFGS: 50 13:43:17 -172.480231 0.000504 BFGS: 51 13:43:17 -172.480231 0.000605 BFGS: 52 13:43:17 -172.480231 0.000564 BFGS: 53 13:43:17 -172.480231 0.000628 BFGS: 54 13:43:17 -172.480231 0.000485 BFGS: 55 13:43:17 -172.480231 0.000368 BFGS: 56 13:43:17 -172.480231 0.000364 BFGS: 57 13:43:17 -172.480231 0.000306 BFGS: 58 13:43:17 -172.480231 0.000475 BFGS: 59 13:43:17 -172.480231 0.000527 BFGS: 60 13:43:17 -172.480231 0.000407 BFGS: 61 13:43:17 -172.480231 0.000210 BFGS: 62 13:43:17 -172.480231 0.000206 BFGS: 63 13:43:17 -172.480231 0.000242 BFGS: 64 13:43:17 -172.480231 0.000217 BFGS: 65 13:43:17 -172.480231 0.000186 BFGS: 66 13:43:17 -172.480231 0.000133 BFGS: 67 13:43:17 -172.480231 0.000109 BFGS: 68 13:43:17 -172.480231 0.000124 BFGS: 69 13:43:17 -172.480231 0.000106 BFGS: 70 13:43:17 -172.480231 0.000078 BFGS: 71 13:43:17 -172.480231 0.000085 BFGS: 72 13:43:17 -172.480231 0.000080 BFGS: 73 13:43:17 -172.480231 0.000074 BFGS: 74 13:43:17 -172.480231 0.000055 BFGS: 75 13:43:17 -172.480231 0.000064 BFGS: 76 13:43:17 -172.480231 0.000066 BFGS: 77 13:43:17 -172.480231 0.000052 BFGS: 78 13:43:17 -172.480231 0.000049 BFGS: 79 13:43:17 -172.480231 0.000046 BFGS: 80 13:43:17 -172.480231 0.000048 BFGS: 81 13:43:17 -172.480231 0.000055 BFGS: 82 13:43:17 -172.480231 0.000048 BFGS: 83 13:43:17 -172.480231 0.000025 BFGS: 84 13:43:17 -172.480231 0.000021 BFGS: 85 13:43:17 -172.480231 0.000019 BFGS: 86 13:43:17 -172.480231 0.000022 BFGS: 87 13:43:17 -172.480231 0.000029 BFGS: 88 13:43:17 -172.480231 0.000040 BFGS: 89 13:43:17 -172.480231 0.000053 BFGS: 90 13:43:17 -172.480231 0.000054 BFGS: 91 13:43:17 -172.480231 0.000036 BFGS: 92 13:43:17 -172.480231 0.000015 BFGS: 93 13:43:17 -172.480231 0.000005 BFGS: 94 13:43:17 -172.480231 0.000004 BFGS: 95 13:43:17 -172.480231 0.000003 BFGS: 96 13:43:17 -172.480231 0.000004 BFGS: 97 13:43:17 -172.480231 0.000006 BFGS: 98 13:43:17 -172.480231 0.000009 BFGS: 99 13:43:17 -172.480231 0.000014 BFGS: 100 13:43:17 -172.480231 0.000019 BFGS: 101 13:43:17 -172.480231 0.000022 BFGS: 102 13:43:17 -172.480231 0.000019 BFGS: 103 13:43:17 -172.480231 0.000015 BFGS: 104 13:43:17 -172.480231 0.000011 BFGS: 105 13:43:17 -172.480231 0.000012 BFGS: 106 13:43:17 -172.480231 0.000014 BFGS: 107 13:43:17 -172.480231 0.000010 BFGS: 108 13:43:17 -172.480231 0.000005 BFGS: 109 13:43:17 -172.480231 0.000002 BFGS: 110 13:43:17 -172.480231 0.000002 BFGS: 111 13:43:17 -172.480231 0.000002 BFGS: 112 13:43:17 -172.480231 0.000002 BFGS: 113 13:43:18 -172.480231 0.000001 BFGS: 114 13:43:18 -172.480231 0.000001 BFGS: 115 13:43:18 -172.480231 0.000001 BFGS: 116 13:43:18 -172.480231 0.000001 BFGS: 117 13:43:18 -172.480231 0.000001 BFGS: 118 13:43:18 -172.480231 0.000001 BFGS: 119 13:43:18 -172.480231 0.000000 BFGS: 120 13:43:18 -172.480231 0.000000 BFGS: 121 13:43:18 -172.480231 0.000000 BFGS: 122 13:43:18 -172.480231 0.000000 BFGS: 123 13:43:18 -172.480231 0.000000 BFGS: 124 13:43:18 -172.480231 0.000000 BFGS: 125 13:43:18 -172.480231 0.000000 BFGS: 126 13:43:18 -172.480231 0.000000 BFGS: 127 13:43:18 -172.480231 0.000000 BFGS: 128 13:43:18 -172.480231 0.000000 BFGS: 129 13:43:18 -172.480231 0.000000 BFGS: 130 13:43:18 -172.480231 0.000000 BFGS: 131 13:43:18 -172.480231 0.000000 BFGS: 132 13:43:18 -172.480231 0.000000 BFGS: 133 13:43:18 -172.480231 0.000000 BFGS: 134 13:43:18 -172.480231 0.000000 BFGS: 135 13:43:18 -172.480231 0.000000 BFGS: 136 13:43:18 -172.480231 0.000000 BFGS: 137 13:43:18 -172.480231 0.000000 BFGS: 138 13:43:18 -172.480231 0.000000 BFGS: 139 13:43:18 -172.480231 0.000000 BFGS: 140 13:43:18 -172.480231 0.000000 BFGS: 141 13:43:18 -172.480231 0.000000 BFGS: 142 13:43:18 -172.480231 0.000000 BFGS: 143 13:43:18 -172.480231 0.000000 BFGS: 144 13:43:18 -172.480231 0.000000 BFGS: 145 13:43:18 -172.480231 0.000000 BFGS: 146 13:43:18 -172.480231 0.000000 BFGS: 147 13:43:18 -172.480231 0.000000 BFGS: 148 13:43:18 -172.480231 0.000000 BFGS: 149 13:43:18 -172.480231 0.000000 BFGS: 150 13:43:18 -172.480231 0.000000 BFGS: 151 13:43:18 -172.480231 0.000000 BFGS: 152 13:43:18 -172.480231 0.000000 BFGS: 153 13:43:18 -172.480231 0.000000 BFGS: 154 13:43:18 -172.480231 0.000000 BFGS: 155 13:43:18 -172.480231 0.000000 BFGS: 156 13:43:18 -172.480231 0.000000 BFGS: 157 13:43:18 -172.480231 0.000000 BFGS: 158 13:43:18 -172.480231 0.000000 BFGS: 159 13:43:18 -172.480231 0.000000 BFGS: 160 13:43:18 -172.480231 0.000000 BFGS: 161 13:43:18 -172.480231 0.000000 BFGS: 162 13:43:18 -172.480231 0.000000 BFGS: 163 13:43:18 -172.480231 0.000000 BFGS: 164 13:43:18 -172.480231 0.000000 BFGS: 165 13:43:18 -172.480231 0.000000 BFGS: 166 13:43:18 -172.480231 0.000000 BFGS: 167 13:43:18 -172.480231 0.000000 BFGS: 168 13:43:18 -172.480231 0.000000 BFGS: 169 13:43:18 -172.480231 0.000000 BFGS: 170 13:43:18 -172.480231 0.000000 BFGS: 171 13:43:18 -172.480231 0.000000 BFGS: 172 13:43:18 -172.480231 0.000000 BFGS: 173 13:43:18 -172.480231 0.000000 BFGS: 174 13:43:18 -172.480231 0.000000 BFGS: 175 13:43:18 -172.480231 0.000000 BFGS: 176 13:43:18 -172.480231 0.000000 BFGS: 177 13:43:18 -172.480231 0.000000 BFGS: 178 13:43:18 -172.480231 0.000000 BFGS: 179 13:43:18 -172.480231 0.000000 BFGS: 180 13:43:18 -172.480231 0.000000 BFGS: 181 13:43:18 -172.480231 0.000000 BFGS: 182 13:43:18 -172.480231 0.000000 BFGS: 183 13:43:18 -172.480231 0.000000 BFGS: 184 13:43:18 -172.480231 0.000000 BFGS: 185 13:43:18 -172.480231 0.000000 BFGS: 186 13:43:18 -172.480231 0.000000 BFGS: 187 13:43:18 -172.480231 0.000000 BFGS: 188 13:43:18 -172.480231 0.000000 BFGS: 189 13:43:18 -172.480231 0.000000 BFGS: 190 13:43:18 -172.480231 0.000000 BFGS: 191 13:43:18 -172.480231 0.000000 BFGS: 192 13:43:18 -172.480231 0.000000 BFGS: 193 13:43:18 -172.480231 0.000000 BFGS: 194 13:43:18 -172.480231 0.000000 BFGS: 195 13:43:18 -172.480231 0.000000 BFGS: 196 13:43:18 -172.480231 0.000000 BFGS: 197 13:43:18 -172.480231 0.000000 BFGS: 198 13:43:19 -172.480231 0.000000 BFGS: 199 13:43:19 -172.480231 0.000000 BFGS: 200 13:43:19 -172.480231 0.000000 BFGS: 201 13:43:19 -172.480231 0.000000 BFGS: 202 13:43:19 -172.480231 0.000000 BFGS: 203 13:43:19 -172.480231 0.000000 BFGS: 204 13:43:19 -172.480231 0.000000 BFGS: 205 13:43:19 -172.480231 0.000000 BFGS: 206 13:43:19 -172.480231 0.000000 BFGS: 207 13:43:19 -172.480231 0.000000 BFGS: 208 13:43:19 -172.480231 0.000000 BFGS: 209 13:43:19 -172.480231 0.000000 BFGS: 210 13:43:19 -172.480231 0.000000 BFGS: 211 13:43:19 -172.480231 0.000000 BFGS: 212 13:43:19 -172.480231 0.000000 BFGS: 213 13:43:19 -172.480231 0.000000 BFGS: 214 13:43:19 -172.480231 0.000000 BFGS: 215 13:43:19 -172.480231 0.000000 BFGS: 216 13:43:19 -172.480231 0.000000 BFGS: 217 13:43:19 -172.480231 0.000000 BFGS: 218 13:43:19 -172.480231 0.000000 BFGS: 219 13:43:19 -172.480231 0.000000 BFGS: 220 13:43:19 -172.480231 0.000000 Minimization converged after 220 steps. Maximum force component: 9.861969338387233e-09 eV/Angstrom Maximum stress component: 9.282820761944782e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 2.67866129e-02] [7.84202369e-37 1.38482078e-37 7.76786613e-01] [2.74030052e-36 0.00000000e+00 8.83929470e-01] [5.19993662e-36 0.00000000e+00 6.69643756e-01] [3.17621366e-36 0.00000000e+00 9.55358041e-01] [4.09963849e-37 0.00000000e+00 5.62500898e-01] [3.87118711e-36 0.00000000e+00 4.55358042e-01] [0.00000000e+00 4.97825315e-36 3.48215184e-01] [1.80953950e-36 0.00000000e+00 2.41072327e-01] [0.00000000e+00 1.13102574e-35 1.33929470e-01] [6.66666667e-01 3.33333333e-01 9.19643756e-01] [6.66666667e-01 3.33333333e-01 6.25008987e-02] [6.66666667e-01 3.33333333e-01 1.69643756e-01] [6.66666667e-01 3.33333333e-01 2.76786613e-01] [6.66666667e-01 3.33333333e-01 7.05358041e-01] [6.66666667e-01 3.33333333e-01 3.83929470e-01] [6.66666667e-01 3.33333333e-01 5.98215184e-01] [6.66666667e-01 3.33333333e-01 8.12500899e-01] [6.66666667e-01 3.33333333e-01 4.91072327e-01] [3.33333333e-01 6.66666667e-01 3.12500899e-01] [3.33333333e-01 6.66666667e-01 2.05358041e-01] [3.33333333e-01 6.66666667e-01 4.19643756e-01] [3.33333333e-01 6.66666667e-01 9.82151844e-02] [3.33333333e-01 6.66666667e-01 5.26786613e-01] [3.33333333e-01 6.66666667e-01 9.91072327e-01] [3.33333333e-01 6.66666667e-01 6.33929470e-01] [3.33333333e-01 6.66666667e-01 7.41072327e-01] [3.33333333e-01 6.66666667e-01 8.48215184e-01] [0.00000000e+00 7.91833419e-37 5.35715184e-01] [0.00000000e+00 1.77541125e-37 6.42858041e-01] [1.07298112e-36 0.00000000e+00 4.28572327e-01] [2.50407384e-37 0.00000000e+00 3.21429470e-01] [0.00000000e+00 9.85353245e-37 2.14286613e-01] [2.48281157e-39 0.00000000e+00 1.07143756e-01] [0.00000000e+00 1.12205991e-36 7.50000899e-01] [0.00000000e+00 1.02191469e-36 8.98570309e-07] [2.13406753e-37 7.52774371e-37 8.57143756e-01] [0.00000000e+00 9.09010562e-37 9.28572327e-01] [6.66666667e-01 3.33333333e-01 6.78572327e-01] [6.66666667e-01 3.33333333e-01 3.57143756e-01] [6.66666667e-01 3.33333333e-01 8.92858041e-01] [6.66666667e-01 3.33333333e-01 2.50000899e-01] [6.66666667e-01 3.33333333e-01 4.64286613e-01] [6.66666667e-01 3.33333333e-01 1.42858041e-01] [6.66666667e-01 3.33333333e-01 3.57151843e-02] [6.66666667e-01 3.33333333e-01 5.71429470e-01] [6.66666667e-01 3.33333333e-01 7.85715184e-01] [3.33333333e-01 6.66666667e-01 8.21429470e-01] [3.33333333e-01 6.66666667e-01 9.64286613e-01] [3.33333333e-01 6.66666667e-01 7.14286613e-01] [3.33333333e-01 6.66666667e-01 6.07143756e-01] [3.33333333e-01 6.66666667e-01 5.00000899e-01] [3.33333333e-01 6.66666667e-01 3.92858041e-01] [3.33333333e-01 6.66666667e-01 2.85715184e-01] [3.33333333e-01 6.66666667e-01 1.78572327e-01] [3.33333333e-01 6.66666667e-01 7.14294701e-02]] cellpar = Cell([[3.8226184424859926, -4.0797613268743955e-18, 2.0135283468162586e-24], [-1.9113092212429963, 3.3104846801677668, 4.027056693632517e-24], [4.603352571295328e-23, 1.328873423106054e-22, 87.39233687732077]]) forces = [[ 2.49773882e-31 -4.38489352e-33 -2.88369144e-09] [ 1.25721986e-31 2.18119038e-34 1.43444305e-10] [-1.00686006e-30 8.65629278e-31 -3.20581064e-09] [-3.34237639e-33 -9.64860953e-33 -6.34533372e-09] [ 3.75433323e-33 1.08378265e-32 7.12741311e-09] [ 4.73218632e-33 1.36606452e-32 8.98381810e-09] [ 1.00211690e-30 -8.79321605e-31 -5.79884286e-09] [ 5.04000890e-31 -4.31166709e-31 2.68665387e-09] [ 2.05327393e-35 5.92729128e-35 3.89803745e-11] [-5.03894708e-31 4.31473231e-31 -2.48507220e-09] [-1.00472637e-30 8.71788702e-31 8.44886921e-10] [ 4.01758652e-30 -3.49096236e-30 -5.88355497e-09] [ 3.17519384e-33 9.16599509e-33 6.02794605e-09] [-1.61033430e-33 -4.64863470e-33 -3.05713879e-09] [-7.50157756e-34 -2.16551891e-33 -1.42413683e-09] [ 5.26742720e-34 1.52057526e-33 9.99994602e-10] [ 4.02493056e-30 -3.46976196e-30 8.05872545e-09] [ 6.63184612e-34 1.91444907e-33 1.25902268e-09] [-3.96480200e-33 -1.14453975e-32 -7.52697750e-09] [ 5.67100387e-34 1.63707780e-33 1.07661161e-09] [ 3.01504441e-33 8.70368351e-33 5.72391040e-09] [-5.44680624e-34 -1.57235752e-33 -1.03404881e-09] [-3.41498577e-33 -9.85821478e-33 -6.48317900e-09] [-2.33957621e-34 -6.75377479e-34 -4.44156796e-10] [ 2.62474643e-33 7.57699029e-33 4.98294929e-09] [-4.48017010e-34 -1.29331371e-33 -8.50537795e-10] [-8.59110808e-36 -2.48003928e-35 -1.63097873e-11] [-7.78655289e-34 -2.24778420e-33 -1.47823796e-09] [ 3.20417073e-33 9.24964417e-33 6.08295723e-09] [-2.50924014e-33 -7.24355235e-33 -4.76366640e-09] [-1.66359705e-33 -4.80239102e-33 -3.15825546e-09] [ 1.45855594e-33 4.21048833e-33 2.76899521e-09] [ 1.36415691e-33 3.93798178e-33 2.58978338e-09] [-2.59400117e-33 -7.48823638e-33 -4.92458097e-09] [-5.32597228e-34 -1.53747577e-33 -1.01110909e-09] [ 1.25766074e-33 3.63055385e-33 2.38760577e-09] [-1.37309238e-33 -3.96377626e-33 -2.60674692e-09] [ 1.00725030e-30 -8.64502759e-31 3.94665711e-09] [-1.91672115e-33 -5.53309735e-33 -3.63879885e-09] [-1.00373268e-30 8.74657242e-31 2.73136033e-09] [-1.00628117e-30 8.67300386e-31 -2.10681921e-09] [ 8.77865383e-31 -8.75294847e-31 -3.15067677e-09] [ 7.50673911e-31 -8.79755009e-31 -6.08386778e-09] [-1.00318143e-30 8.76248559e-31 3.77787769e-09] [-1.00788980e-30 8.62656672e-31 -5.16072166e-09] [-2.46098105e-31 1.49959475e-32 9.86196934e-09] [ 4.19238573e-34 1.21023752e-33 7.95903378e-10] [ 1.08511151e-34 3.13244712e-34 2.06002972e-10] [ 4.13704686e-33 1.19426256e-32 7.85397572e-09] [ 4.02016305e-30 -3.48352456e-30 -9.92141411e-10] [-4.01895124e-30 3.48702277e-30 3.29271758e-09] [-2.04881093e-33 -5.91440772e-33 -3.88956467e-09] [-6.99156228e-34 -2.01829018e-33 -1.32731299e-09] [-8.11003864e-34 -2.34116650e-33 -1.53965011e-09] [ 3.65005655e-33 1.05368057e-32 6.92944906e-09] [-4.16585729e-33 -1.20257941e-32 -7.90867087e-09]] stress = [-9.28282076e-13 -9.28282076e-13 -3.49151508e-15 1.92781610e-33 6.67815087e-34 1.35331079e-28] energy per atom = -3.080004130545892 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.02678344] [0. 0. 0.77678493] [0. 0. 0.88391116] [0. 0. 0.70534038] [0. 0. 0.9553384 ] [0. 0. 0.56249842] [0. 0. 0.45535572] [0. 0. 0.34820959] [0. 0. 0.24107018] [0. 0. 0.13392618] [0.33333333 0.66666667 0.919659 ] [0.33333333 0.66666667 0.06249602] [0.33333333 0.66666667 0.27678392] [0.33333333 0.66666667 0.16963941] [0.33333333 0.66666667 0.38392577] [0.33333333 0.66666667 0.49107106] [0.33333333 0.66666667 0.81250817] [0.33333333 0.66666667 0.59819568] [0.33333333 0.66666667 0.66964055] [0.66666667 0.33333333 0.31249586] [0.66666667 0.33333333 0.20535585] [0.66666667 0.33333333 0.41963914] [0.66666667 0.33333333 0.09821004] [0.66666667 0.33333333 0.52678586] [0.66666667 0.33333333 0.99108898] [0.66666667 0.33333333 0.63394707] [0.66666667 0.33333333 0.74108989] [0.66666667 0.33333333 0.84822661] [0. 0. 0.53571107] [0. 0. 0.67856627] [0. 0. 0.42857138] [0. 0. 0.32143073] [0. 0. 0.21429212] [0. 0. 0.1071468 ] [0. 0. 0.7500042 ] [0. 0. 0. ] [0. 0. 0.85714492] [0. 0. 0.92857 ] [0.33333333 0.66666667 0.57142612] [0.33333333 0.66666667 0.03571149] [0.33333333 0.66666667 0.78571201] [0.33333333 0.66666667 0.14285887] [0.33333333 0.66666667 0.46429287] [0.33333333 0.66666667 0.25000492] [0.33333333 0.66666667 0.89285905] [0.33333333 0.66666667 0.6428564 ] [0.33333333 0.66666667 0.35714789] [0.66666667 0.33333333 0.82146014] [0.66666667 0.33333333 0.9642948 ] [0.66666667 0.33333333 0.71429271] [0.66666667 0.33333333 0.60714574] [0.66666667 0.33333333 0.50000319] [0.66666667 0.33333333 0.3928586 ] [0.66666667 0.33333333 0.28571187] [0.66666667 0.33333333 0.17857105] [0.66666667 0.33333333 0.07143144]] spacegroup = 156 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 86.8824]] ========================================= Step Time Energy fmax BFGS: 0 13:43:23 -172.378698 0.204439 BFGS: 1 13:43:23 -172.380524 0.201704 BFGS: 2 13:43:23 -172.405698 0.181251 BFGS: 3 13:43:23 -172.424140 0.202961 BFGS: 4 13:43:23 -172.439240 0.243891 BFGS: 5 13:43:23 -172.452170 0.248825 BFGS: 6 13:43:23 -172.463061 0.222993 BFGS: 7 13:43:23 -172.471515 0.174901 BFGS: 8 13:43:23 -172.476734 0.104590 BFGS: 9 13:43:23 -172.478053 0.069794 BFGS: 10 13:43:23 -172.479302 0.048411 BFGS: 11 13:43:23 -172.479772 0.043392 BFGS: 12 13:43:23 -172.480040 0.023860 BFGS: 13 13:43:23 -172.480151 0.011623 BFGS: 14 13:43:23 -172.480182 0.006705 BFGS: 15 13:43:23 -172.480191 0.006524 BFGS: 16 13:43:23 -172.480198 0.004816 BFGS: 17 13:43:23 -172.480205 0.002991 BFGS: 18 13:43:24 -172.480209 0.003592 BFGS: 19 13:43:24 -172.480211 0.002410 BFGS: 20 13:43:24 -172.480212 0.001813 BFGS: 21 13:43:24 -172.480213 0.001705 BFGS: 22 13:43:24 -172.480213 0.002057 BFGS: 23 13:43:24 -172.480214 0.002151 BFGS: 24 13:43:24 -172.480214 0.001617 BFGS: 25 13:43:24 -172.480215 0.001639 BFGS: 26 13:43:24 -172.480215 0.001557 BFGS: 27 13:43:24 -172.480215 0.001421 BFGS: 28 13:43:24 -172.480216 0.001355 BFGS: 29 13:43:24 -172.480217 0.001440 BFGS: 30 13:43:24 -172.480217 0.001579 BFGS: 31 13:43:24 -172.480218 0.001352 BFGS: 32 13:43:24 -172.480218 0.001723 BFGS: 33 13:43:24 -172.480219 0.002063 BFGS: 34 13:43:24 -172.480220 0.002880 BFGS: 35 13:43:24 -172.480221 0.003191 BFGS: 36 13:43:24 -172.480223 0.002451 BFGS: 37 13:43:24 -172.480224 0.001916 BFGS: 38 13:43:24 -172.480225 0.001832 BFGS: 39 13:43:24 -172.480226 0.001973 BFGS: 40 13:43:24 -172.480227 0.002575 BFGS: 41 13:43:24 -172.480228 0.002434 BFGS: 42 13:43:24 -172.480229 0.001550 BFGS: 43 13:43:24 -172.480230 0.000938 BFGS: 44 13:43:24 -172.480230 0.001032 BFGS: 45 13:43:24 -172.480230 0.000849 BFGS: 46 13:43:24 -172.480230 0.000899 BFGS: 47 13:43:24 -172.480231 0.000886 BFGS: 48 13:43:25 -172.480231 0.000566 BFGS: 49 13:43:25 -172.480231 0.000536 BFGS: 50 13:43:25 -172.480231 0.000509 BFGS: 51 13:43:25 -172.480231 0.000420 BFGS: 52 13:43:25 -172.480231 0.000428 BFGS: 53 13:43:25 -172.480231 0.000381 BFGS: 54 13:43:25 -172.480231 0.000242 BFGS: 55 13:43:25 -172.480231 0.000207 BFGS: 56 13:43:25 -172.480231 0.000209 BFGS: 57 13:43:25 -172.480231 0.000208 BFGS: 58 13:43:25 -172.480231 0.000210 BFGS: 59 13:43:25 -172.480231 0.000196 BFGS: 60 13:43:25 -172.480231 0.000206 BFGS: 61 13:43:25 -172.480231 0.000206 BFGS: 62 13:43:25 -172.480231 0.000216 BFGS: 63 13:43:25 -172.480231 0.000199 BFGS: 64 13:43:25 -172.480231 0.000162 BFGS: 65 13:43:25 -172.480231 0.000142 BFGS: 66 13:43:25 -172.480231 0.000080 BFGS: 67 13:43:25 -172.480231 0.000071 BFGS: 68 13:43:25 -172.480231 0.000069 BFGS: 69 13:43:25 -172.480231 0.000072 BFGS: 70 13:43:25 -172.480231 0.000064 BFGS: 71 13:43:25 -172.480231 0.000056 BFGS: 72 13:43:25 -172.480231 0.000062 BFGS: 73 13:43:25 -172.480231 0.000056 BFGS: 74 13:43:25 -172.480231 0.000048 BFGS: 75 13:43:25 -172.480231 0.000046 BFGS: 76 13:43:25 -172.480231 0.000039 BFGS: 77 13:43:25 -172.480231 0.000035 BFGS: 78 13:43:25 -172.480231 0.000042 BFGS: 79 13:43:25 -172.480231 0.000041 BFGS: 80 13:43:25 -172.480231 0.000037 BFGS: 81 13:43:25 -172.480231 0.000044 BFGS: 82 13:43:25 -172.480231 0.000033 BFGS: 83 13:43:25 -172.480231 0.000014 BFGS: 84 13:43:25 -172.480231 0.000009 BFGS: 85 13:43:25 -172.480231 0.000009 BFGS: 86 13:43:25 -172.480231 0.000011 BFGS: 87 13:43:25 -172.480231 0.000015 BFGS: 88 13:43:25 -172.480231 0.000020 BFGS: 89 13:43:25 -172.480231 0.000027 BFGS: 90 13:43:25 -172.480231 0.000033 BFGS: 91 13:43:25 -172.480231 0.000026 BFGS: 92 13:43:25 -172.480231 0.000012 BFGS: 93 13:43:25 -172.480231 0.000005 BFGS: 94 13:43:25 -172.480231 0.000004 BFGS: 95 13:43:25 -172.480231 0.000003 BFGS: 96 13:43:25 -172.480231 0.000005 BFGS: 97 13:43:25 -172.480231 0.000007 BFGS: 98 13:43:26 -172.480231 0.000009 BFGS: 99 13:43:26 -172.480231 0.000012 BFGS: 100 13:43:26 -172.480231 0.000017 BFGS: 101 13:43:26 -172.480231 0.000017 BFGS: 102 13:43:26 -172.480231 0.000014 BFGS: 103 13:43:26 -172.480231 0.000015 BFGS: 104 13:43:26 -172.480231 0.000014 BFGS: 105 13:43:26 -172.480231 0.000017 BFGS: 106 13:43:26 -172.480231 0.000014 BFGS: 107 13:43:26 -172.480231 0.000008 BFGS: 108 13:43:26 -172.480231 0.000005 BFGS: 109 13:43:26 -172.480231 0.000004 BFGS: 110 13:43:26 -172.480231 0.000005 BFGS: 111 13:43:26 -172.480231 0.000003 BFGS: 112 13:43:26 -172.480231 0.000002 BFGS: 113 13:43:26 -172.480231 0.000001 BFGS: 114 13:43:26 -172.480231 0.000001 BFGS: 115 13:43:26 -172.480231 0.000001 BFGS: 116 13:43:26 -172.480231 0.000001 BFGS: 117 13:43:26 -172.480231 0.000001 BFGS: 118 13:43:26 -172.480231 0.000001 BFGS: 119 13:43:26 -172.480231 0.000001 BFGS: 120 13:43:26 -172.480231 0.000000 BFGS: 121 13:43:26 -172.480231 0.000000 BFGS: 122 13:43:26 -172.480231 0.000000 BFGS: 123 13:43:26 -172.480231 0.000000 BFGS: 124 13:43:26 -172.480231 0.000000 BFGS: 125 13:43:26 -172.480231 0.000000 BFGS: 126 13:43:26 -172.480231 0.000000 BFGS: 127 13:43:26 -172.480231 0.000000 BFGS: 128 13:43:26 -172.480231 0.000000 BFGS: 129 13:43:26 -172.480231 0.000000 BFGS: 130 13:43:26 -172.480231 0.000000 BFGS: 131 13:43:26 -172.480231 0.000000 BFGS: 132 13:43:26 -172.480231 0.000000 BFGS: 133 13:43:26 -172.480231 0.000000 BFGS: 134 13:43:26 -172.480231 0.000000 BFGS: 135 13:43:26 -172.480231 0.000000 BFGS: 136 13:43:26 -172.480231 0.000000 BFGS: 137 13:43:26 -172.480231 0.000000 BFGS: 138 13:43:26 -172.480231 0.000000 BFGS: 139 13:43:26 -172.480231 0.000000 BFGS: 140 13:43:26 -172.480231 0.000000 BFGS: 141 13:43:26 -172.480231 0.000000 BFGS: 142 13:43:26 -172.480231 0.000000 BFGS: 143 13:43:26 -172.480231 0.000000 BFGS: 144 13:43:26 -172.480231 0.000000 BFGS: 145 13:43:26 -172.480231 0.000000 BFGS: 146 13:43:26 -172.480231 0.000000 BFGS: 147 13:43:26 -172.480231 0.000000 BFGS: 148 13:43:26 -172.480231 0.000000 BFGS: 149 13:43:26 -172.480231 0.000000 BFGS: 150 13:43:26 -172.480231 0.000000 BFGS: 151 13:43:26 -172.480231 0.000000 BFGS: 152 13:43:26 -172.480231 0.000000 BFGS: 153 13:43:26 -172.480231 0.000000 BFGS: 154 13:43:26 -172.480231 0.000000 BFGS: 155 13:43:26 -172.480231 0.000000 BFGS: 156 13:43:26 -172.480231 0.000000 BFGS: 157 13:43:26 -172.480231 0.000000 BFGS: 158 13:43:26 -172.480231 0.000000 BFGS: 159 13:43:26 -172.480231 0.000000 BFGS: 160 13:43:26 -172.480231 0.000000 BFGS: 161 13:43:26 -172.480231 0.000000 BFGS: 162 13:43:26 -172.480231 0.000000 BFGS: 163 13:43:26 -172.480231 0.000000 BFGS: 164 13:43:26 -172.480231 0.000000 BFGS: 165 13:43:26 -172.480231 0.000000 BFGS: 166 13:43:27 -172.480231 0.000000 BFGS: 167 13:43:27 -172.480231 0.000000 BFGS: 168 13:43:27 -172.480231 0.000000 BFGS: 169 13:43:27 -172.480231 0.000000 BFGS: 170 13:43:27 -172.480231 0.000000 BFGS: 171 13:43:27 -172.480231 0.000000 BFGS: 172 13:43:27 -172.480231 0.000000 BFGS: 173 13:43:27 -172.480231 0.000000 BFGS: 174 13:43:27 -172.480231 0.000000 BFGS: 175 13:43:27 -172.480231 0.000000 BFGS: 176 13:43:27 -172.480231 0.000000 BFGS: 177 13:43:27 -172.480231 0.000000 BFGS: 178 13:43:27 -172.480231 0.000000 BFGS: 179 13:43:27 -172.480231 0.000000 BFGS: 180 13:43:27 -172.480231 0.000000 BFGS: 181 13:43:27 -172.480231 0.000000 BFGS: 182 13:43:27 -172.480231 0.000000 BFGS: 183 13:43:27 -172.480231 0.000000 BFGS: 184 13:43:27 -172.480231 0.000000 BFGS: 185 13:43:27 -172.480231 0.000000 BFGS: 186 13:43:27 -172.480231 0.000000 BFGS: 187 13:43:27 -172.480231 0.000000 BFGS: 188 13:43:27 -172.480231 0.000000 BFGS: 189 13:43:27 -172.480231 0.000000 BFGS: 190 13:43:27 -172.480231 0.000000 BFGS: 191 13:43:27 -172.480231 0.000000 BFGS: 192 13:43:27 -172.480231 0.000000 BFGS: 193 13:43:27 -172.480231 0.000000 BFGS: 194 13:43:27 -172.480231 0.000000 BFGS: 195 13:43:27 -172.480231 0.000000 BFGS: 196 13:43:27 -172.480231 0.000000 BFGS: 197 13:43:27 -172.480231 0.000000 BFGS: 198 13:43:27 -172.480231 0.000000 BFGS: 199 13:43:27 -172.480231 0.000000 BFGS: 200 13:43:27 -172.480231 0.000000 BFGS: 201 13:43:27 -172.480231 0.000000 BFGS: 202 13:43:27 -172.480231 0.000000 BFGS: 203 13:43:27 -172.480231 0.000000 BFGS: 204 13:43:27 -172.480231 0.000000 BFGS: 205 13:43:27 -172.480231 0.000000 BFGS: 206 13:43:27 -172.480231 0.000000 BFGS: 207 13:43:27 -172.480231 0.000000 BFGS: 208 13:43:27 -172.480231 0.000000 BFGS: 209 13:43:27 -172.480231 0.000000 BFGS: 210 13:43:27 -172.480231 0.000000 BFGS: 211 13:43:27 -172.480231 0.000000 BFGS: 212 13:43:27 -172.480231 0.000000 BFGS: 213 13:43:27 -172.480231 0.000000 BFGS: 214 13:43:27 -172.480231 0.000000 BFGS: 215 13:43:27 -172.480231 0.000000 BFGS: 216 13:43:27 -172.480231 0.000000 BFGS: 217 13:43:27 -172.480231 0.000000 BFGS: 218 13:43:27 -172.480231 0.000000 BFGS: 219 13:43:27 -172.480231 0.000000 Minimization converged after 219 steps. Maximum force component: 9.897283111126589e-09 eV/Angstrom Maximum stress component: 9.490494532832374e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.86930322e-33 3.72330726e-33 2.67866774e-02] [0.00000000e+00 0.00000000e+00 7.76786677e-01] [0.00000000e+00 0.00000000e+00 8.83929535e-01] [0.00000000e+00 3.72330726e-32 7.05358106e-01] [0.00000000e+00 0.00000000e+00 9.55358106e-01] [0.00000000e+00 2.23398436e-32 5.62500963e-01] [0.00000000e+00 0.00000000e+00 4.55358106e-01] [6.32489304e-34 3.35097653e-32 3.48215249e-01] [0.00000000e+00 0.00000000e+00 2.41072392e-01] [0.00000000e+00 0.00000000e+00 1.33929535e-01] [3.33333333e-01 6.66666667e-01 9.19643820e-01] [3.33333333e-01 6.66666667e-01 6.25009631e-02] [3.33333333e-01 6.66666667e-01 2.76786677e-01] [3.33333333e-01 6.66666667e-01 1.69643820e-01] [3.33333333e-01 6.66666667e-01 3.83929534e-01] [3.33333333e-01 6.66666667e-01 4.91072392e-01] [3.33333333e-01 6.66666667e-01 8.12500963e-01] [3.33333333e-01 6.66666667e-01 5.98215249e-01] [3.33333333e-01 6.66666667e-01 6.69643820e-01] [6.66666667e-01 3.33333333e-01 3.12500963e-01] [6.66666667e-01 3.33333333e-01 2.05358106e-01] [6.66666667e-01 3.33333333e-01 4.19643820e-01] [6.66666667e-01 3.33333333e-01 9.82152489e-02] [6.66666667e-01 3.33333333e-01 5.26786677e-01] [6.66666667e-01 3.33333333e-01 9.91072392e-01] [6.66666667e-01 3.33333333e-01 6.33929535e-01] [6.66666667e-01 3.33333333e-01 7.41072392e-01] [6.66666667e-01 3.33333333e-01 8.48215249e-01] [0.00000000e+00 2.97864581e-32 5.35715249e-01] [0.00000000e+00 0.00000000e+00 6.78572392e-01] [5.21979302e-33 2.97864581e-32 4.28572392e-01] [0.00000000e+00 0.00000000e+00 3.21429535e-01] [0.00000000e+00 0.00000000e+00 2.14286677e-01] [7.01461629e-33 2.04781899e-32 1.07143820e-01] [2.13421864e-32 2.97864581e-32 7.50000963e-01] [0.00000000e+00 0.00000000e+00 9.63085678e-07] [0.00000000e+00 0.00000000e+00 8.57143820e-01] [0.00000000e+00 0.00000000e+00 9.28572392e-01] [3.33333333e-01 6.66666667e-01 5.71429535e-01] [3.33333333e-01 6.66666667e-01 3.57152488e-02] [3.33333333e-01 6.66666667e-01 7.85715249e-01] [3.33333333e-01 6.66666667e-01 1.42858106e-01] [3.33333333e-01 6.66666667e-01 4.64286677e-01] [3.33333333e-01 6.66666667e-01 2.50000963e-01] [3.33333333e-01 6.66666667e-01 8.92858106e-01] [3.33333333e-01 6.66666667e-01 6.42858106e-01] [3.33333333e-01 6.66666667e-01 3.57143820e-01] [6.66666667e-01 3.33333333e-01 8.21429535e-01] [6.66666667e-01 3.33333333e-01 9.64286677e-01] [6.66666667e-01 3.33333333e-01 7.14286677e-01] [6.66666667e-01 3.33333333e-01 6.07143820e-01] [6.66666667e-01 3.33333333e-01 5.00000963e-01] [6.66666667e-01 3.33333333e-01 3.92858106e-01] [6.66666667e-01 3.33333333e-01 2.85715249e-01] [6.66666667e-01 3.33333333e-01 1.78572392e-01] [6.66666667e-01 3.33333333e-01 7.14295346e-02]] cellpar = Cell([[3.8226184424701564, -1.057529067164464e-18, 3.9060878043717285e-18], [-1.9113092212350782, 3.310484680154059, 7.991854825621453e-18], [8.931449878725251e-17, 2.625723465794787e-16, 87.39233687701824]]) forces = [[ 4.87778234e-27 1.43400094e-26 4.77280624e-09] [ 2.91485925e-27 8.58458770e-27 2.85606191e-09] [-1.76848708e-27 -5.19910886e-27 -1.73042698e-09] [-7.44786851e-28 -2.18957094e-27 -7.28758089e-10] [-1.04146235e-27 -3.06175611e-27 -1.01904875e-09] [ 4.76972127e-27 1.40070225e-26 4.66313663e-09] [-1.01109495e-26 -2.97401036e-26 -9.89728311e-09] [ 4.95153370e-27 1.45721306e-26 4.84890453e-09] [-3.24388796e-27 -9.52128232e-27 -3.17014120e-09] [ 2.43445131e-28 7.30997494e-28 2.42140037e-10] [-5.00877444e-28 -1.47251082e-27 -4.90097923e-10] [-6.19715193e-27 -1.82187746e-26 -6.06378132e-09] [-7.61483337e-27 -2.23865631e-26 -7.45095245e-09] [ 8.44788268e-27 2.48356136e-26 8.26607348e-09] [ 8.31706519e-27 2.44510282e-26 8.13807134e-09] [-6.61162323e-27 -1.94372633e-26 -6.46933266e-09] [ 2.00728594e-27 5.88584241e-27 1.96015243e-09] [ 2.31530824e-27 6.80668791e-27 2.26547986e-09] [-3.45365072e-27 -1.01532583e-26 -3.37932376e-09] [-2.32212048e-27 -6.82671494e-27 -2.27214548e-09] [ 4.53969117e-27 1.33468066e-26 4.44223711e-09] [ 1.52645740e-27 4.48757487e-27 1.49360609e-09] [-6.41298966e-27 -1.88540466e-26 -6.27521983e-09] [ 6.99890059e-27 2.05727187e-26 6.84753767e-09] [ 5.06204850e-27 1.48817266e-26 4.95310676e-09] [-2.28071511e-27 -6.70498885e-27 -2.23163121e-09] [ 9.10762199e-28 2.67751565e-27 8.91161435e-10] [-2.55477117e-27 -7.51067597e-27 -2.49978923e-09] [ 6.20427063e-27 1.82397026e-26 6.07074681e-09] [-2.48597473e-27 -7.30842391e-27 -2.43247338e-09] [-6.27512942e-27 -1.84480177e-26 -6.14008063e-09] [ 3.85275740e-27 1.13284898e-26 3.77033292e-09] [-1.67664146e-27 -4.92909536e-27 -1.64055800e-09] [-2.67206888e-27 -7.85551511e-27 -2.61456255e-09] [ 4.25856198e-27 1.25195867e-26 4.16691229e-09] [ 5.22513482e-27 1.53611780e-26 5.11268326e-09] [-2.76244121e-27 -8.12119736e-27 -2.70298996e-09] [-1.73252542e-27 -5.09338652e-27 -1.69523926e-09] [ 3.09561757e-27 9.08538776e-27 3.02506178e-09] [-3.00262311e-27 -8.82729912e-27 -2.93800283e-09] [ 2.58808224e-27 7.59330367e-27 2.52844926e-09] [ 3.86887230e-27 1.13739526e-26 3.78560924e-09] [-8.15377110e-27 -2.39862683e-26 -7.98222571e-09] [-5.65299357e-27 -1.66037216e-26 -5.52739978e-09] [-1.16279815e-27 -3.43376895e-27 -1.14170740e-09] [-3.84036880e-27 -1.13207608e-26 -3.76558747e-09] [ 6.21420627e-27 1.82689120e-26 6.08046862e-09] [-1.88347600e-27 -5.53716048e-27 -1.84294120e-09] [ 4.66319396e-27 1.37072363e-26 4.56234431e-09] [-1.63541748e-27 -4.80790254e-27 -1.60022121e-09] [-3.00688106e-28 -8.83981691e-28 -2.94216915e-10] [ 5.07094085e-28 1.47548461e-27 4.92246618e-10] [ 4.69448134e-27 1.38164320e-26 4.59738427e-09] [-6.44206701e-27 -1.89387913e-26 -6.30342551e-09] [ 8.82968508e-27 2.59580602e-26 8.63965900e-09] [-7.33057274e-27 -2.15508760e-26 -7.17280946e-09]] stress = [-4.80001941e-12 -4.80001941e-12 -9.49049453e-12 1.98838792e-27 -3.35502553e-27 -3.76565914e-28] energy per atom = -3.0800041305459134 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.38392748] [0. 0. 0.70535724] [0. 0. 0.81248517] [0. 0. 0.88392679] [0. 0. 0.59820968] [0. 0. 0.99105677] [0. 0. 0.49107006] [0. 0. 0.27678592] [0. 0. 0.16963963] [0. 0. 0.06249552] [0.33333333 0.66666667 0.34821042] [0.33333333 0.66666667 0.0267994 ] [0.33333333 0.66666667 0.1339266 ] [0.33333333 0.66666667 0.2410704 ] [0.33333333 0.66666667 0.4553568 ] [0.33333333 0.66666667 0.56249691] [0.33333333 0.66666667 0.91964051] [0.33333333 0.66666667 0.77678696] [0.33333333 0.66666667 0.66964017] [0.66666667 0.33333333 0.09820935] [0.66666667 0.33333333 0.20535701] [0.66666667 0.33333333 0.84822537] [0.66666667 0.33333333 0.52678533] [0.66666667 0.33333333 0.3124978 ] [0.66666667 0.33333333 0.74107088] [0.66666667 0.33333333 0.41964016] [0.66666667 0.33333333 0.63392685] [0.66666667 0.33333333 0.95535696] [0. 0. 0.46429259] [0. 0. 0.35714487] [0. 0. 0.96429326] [0. 0. 0.25000252] [0. 0. 0.14285866] [0. 0. 0.57143044] [0. 0. 0.03571264] [0. 0. 0.67856942] [0. 0. 0.78570954] [0. 0. 0.85714592] [0.33333333 0.66666667 0.75000259] [0.33333333 0.66666667 0.10714565] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.21429161] [0.33333333 0.66666667 0.64285886] [0.33333333 0.66666667 0.89286001] [0.33333333 0.66666667 0.32142953] [0.33333333 0.66666667 0.53571145] [0.33333333 0.66666667 0.42856994] [0.66666667 0.33333333 0.50000341] [0.66666667 0.33333333 0.82143119] [0.66666667 0.33333333 0.92857149] [0.66666667 0.33333333 0.71429202] [0.66666667 0.33333333 0.60714536] [0.66666667 0.33333333 0.39285774] [0.66666667 0.33333333 0.28570988] [0.66666667 0.33333333 0.1785701 ] [0.66666667 0.33333333 0.07143144]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 86.8761]] ========================================= Step Time Energy fmax BFGS: 0 13:43:32 -172.379212 0.203138 BFGS: 1 13:43:32 -172.380978 0.200713 BFGS: 2 13:43:32 -172.407265 0.175364 BFGS: 3 13:43:32 -172.427979 0.169396 BFGS: 4 13:43:32 -172.444732 0.207214 BFGS: 5 13:43:32 -172.458172 0.216293 BFGS: 6 13:43:32 -172.468472 0.200296 BFGS: 7 13:43:32 -172.475542 0.160084 BFGS: 8 13:43:32 -172.479063 0.089154 BFGS: 9 13:43:32 -172.479573 0.054928 BFGS: 10 13:43:32 -172.479981 0.024937 BFGS: 11 13:43:32 -172.480080 0.023723 BFGS: 12 13:43:32 -172.480141 0.019500 BFGS: 13 13:43:32 -172.480186 0.009892 BFGS: 14 13:43:32 -172.480209 0.005035 BFGS: 15 13:43:32 -172.480214 0.004007 BFGS: 16 13:43:32 -172.480216 0.003059 BFGS: 17 13:43:32 -172.480217 0.002127 BFGS: 18 13:43:32 -172.480219 0.002379 BFGS: 19 13:43:32 -172.480220 0.001959 BFGS: 20 13:43:32 -172.480220 0.001205 BFGS: 21 13:43:32 -172.480221 0.001050 BFGS: 22 13:43:32 -172.480221 0.001074 BFGS: 23 13:43:32 -172.480221 0.001146 BFGS: 24 13:43:32 -172.480221 0.001235 BFGS: 25 13:43:32 -172.480222 0.001284 BFGS: 26 13:43:32 -172.480222 0.001243 BFGS: 27 13:43:32 -172.480222 0.001139 BFGS: 28 13:43:32 -172.480222 0.001012 BFGS: 29 13:43:32 -172.480223 0.001012 BFGS: 30 13:43:32 -172.480223 0.001408 BFGS: 31 13:43:32 -172.480224 0.001586 BFGS: 32 13:43:32 -172.480225 0.001366 BFGS: 33 13:43:32 -172.480225 0.001320 BFGS: 34 13:43:32 -172.480225 0.001477 BFGS: 35 13:43:32 -172.480226 0.001737 BFGS: 36 13:43:32 -172.480227 0.002040 BFGS: 37 13:43:32 -172.480228 0.001852 BFGS: 38 13:43:33 -172.480229 0.001529 BFGS: 39 13:43:33 -172.480229 0.001609 BFGS: 40 13:43:33 -172.480230 0.001381 BFGS: 41 13:43:33 -172.480230 0.001194 BFGS: 42 13:43:33 -172.480230 0.001307 BFGS: 43 13:43:33 -172.480231 0.000907 BFGS: 44 13:43:33 -172.480231 0.000732 BFGS: 45 13:43:33 -172.480231 0.000637 BFGS: 46 13:43:33 -172.480231 0.000510 BFGS: 47 13:43:33 -172.480231 0.000638 BFGS: 48 13:43:33 -172.480231 0.000656 BFGS: 49 13:43:33 -172.480231 0.000467 BFGS: 50 13:43:33 -172.480231 0.000301 BFGS: 51 13:43:33 -172.480231 0.000258 BFGS: 52 13:43:33 -172.480231 0.000217 BFGS: 53 13:43:33 -172.480231 0.000278 BFGS: 54 13:43:33 -172.480231 0.000243 BFGS: 55 13:43:33 -172.480231 0.000167 BFGS: 56 13:43:33 -172.480231 0.000138 BFGS: 57 13:43:33 -172.480231 0.000123 BFGS: 58 13:43:33 -172.480231 0.000141 BFGS: 59 13:43:33 -172.480231 0.000148 BFGS: 60 13:43:33 -172.480231 0.000115 BFGS: 61 13:43:33 -172.480231 0.000065 BFGS: 62 13:43:33 -172.480231 0.000054 BFGS: 63 13:43:33 -172.480231 0.000050 BFGS: 64 13:43:33 -172.480231 0.000060 BFGS: 65 13:43:33 -172.480231 0.000073 BFGS: 66 13:43:33 -172.480231 0.000063 BFGS: 67 13:43:33 -172.480231 0.000035 BFGS: 68 13:43:33 -172.480231 0.000025 BFGS: 69 13:43:33 -172.480231 0.000026 BFGS: 70 13:43:33 -172.480231 0.000020 BFGS: 71 13:43:33 -172.480231 0.000018 BFGS: 72 13:43:33 -172.480231 0.000021 BFGS: 73 13:43:33 -172.480231 0.000016 BFGS: 74 13:43:33 -172.480231 0.000009 BFGS: 75 13:43:33 -172.480231 0.000010 BFGS: 76 13:43:33 -172.480231 0.000012 BFGS: 77 13:43:33 -172.480231 0.000017 BFGS: 78 13:43:33 -172.480231 0.000021 BFGS: 79 13:43:33 -172.480231 0.000023 BFGS: 80 13:43:33 -172.480231 0.000017 BFGS: 81 13:43:33 -172.480231 0.000009 BFGS: 82 13:43:33 -172.480231 0.000005 BFGS: 83 13:43:33 -172.480231 0.000004 BFGS: 84 13:43:33 -172.480231 0.000003 BFGS: 85 13:43:33 -172.480231 0.000003 BFGS: 86 13:43:34 -172.480231 0.000003 BFGS: 87 13:43:34 -172.480231 0.000003 BFGS: 88 13:43:34 -172.480231 0.000004 BFGS: 89 13:43:34 -172.480231 0.000005 BFGS: 90 13:43:34 -172.480231 0.000009 BFGS: 91 13:43:34 -172.480231 0.000010 BFGS: 92 13:43:34 -172.480231 0.000007 BFGS: 93 13:43:34 -172.480231 0.000003 BFGS: 94 13:43:34 -172.480231 0.000002 BFGS: 95 13:43:34 -172.480231 0.000001 BFGS: 96 13:43:34 -172.480231 0.000001 BFGS: 97 13:43:34 -172.480231 0.000000 BFGS: 98 13:43:34 -172.480231 0.000000 BFGS: 99 13:43:34 -172.480231 0.000000 BFGS: 100 13:43:34 -172.480231 0.000000 BFGS: 101 13:43:34 -172.480231 0.000000 BFGS: 102 13:43:34 -172.480231 0.000000 BFGS: 103 13:43:34 -172.480231 0.000000 BFGS: 104 13:43:34 -172.480231 0.000000 BFGS: 105 13:43:34 -172.480231 0.000000 BFGS: 106 13:43:34 -172.480231 0.000000 BFGS: 107 13:43:34 -172.480231 0.000000 BFGS: 108 13:43:34 -172.480231 0.000000 BFGS: 109 13:43:34 -172.480231 0.000000 BFGS: 110 13:43:34 -172.480231 0.000000 BFGS: 111 13:43:34 -172.480231 0.000000 BFGS: 112 13:43:34 -172.480231 0.000000 BFGS: 113 13:43:34 -172.480231 0.000000 BFGS: 114 13:43:34 -172.480231 0.000000 BFGS: 115 13:43:34 -172.480231 0.000000 BFGS: 116 13:43:34 -172.480231 0.000000 BFGS: 117 13:43:34 -172.480231 0.000000 BFGS: 118 13:43:34 -172.480231 0.000000 BFGS: 119 13:43:34 -172.480231 0.000000 BFGS: 120 13:43:34 -172.480231 0.000000 BFGS: 121 13:43:34 -172.480231 0.000000 BFGS: 122 13:43:34 -172.480231 0.000000 BFGS: 123 13:43:34 -172.480231 0.000000 BFGS: 124 13:43:34 -172.480231 0.000000 BFGS: 125 13:43:34 -172.480231 0.000000 BFGS: 126 13:43:34 -172.480231 0.000000 BFGS: 127 13:43:34 -172.480231 0.000000 BFGS: 128 13:43:34 -172.480231 0.000000 BFGS: 129 13:43:34 -172.480231 0.000000 BFGS: 130 13:43:34 -172.480231 0.000000 BFGS: 131 13:43:34 -172.480231 0.000000 BFGS: 132 13:43:34 -172.480231 0.000000 BFGS: 133 13:43:34 -172.480231 0.000000 BFGS: 134 13:43:34 -172.480231 0.000000 BFGS: 135 13:43:34 -172.480231 0.000000 BFGS: 136 13:43:34 -172.480231 0.000000 BFGS: 137 13:43:34 -172.480231 0.000000 BFGS: 138 13:43:34 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-172.480231 0.000000 BFGS: 2936 13:44:08 -172.480231 0.000000 BFGS: 2937 13:44:08 -172.480231 0.000000 BFGS: 2938 13:44:08 -172.480231 0.000000 BFGS: 2939 13:44:08 -172.480231 0.000000 BFGS: 2940 13:44:08 -172.480231 0.000000 BFGS: 2941 13:44:08 -172.480231 0.000000 BFGS: 2942 13:44:08 -172.480231 0.000000 BFGS: 2943 13:44:08 -172.480231 0.000000 BFGS: 2944 13:44:08 -172.480231 0.000000 BFGS: 2945 13:44:08 -172.480231 0.000000 BFGS: 2946 13:44:08 -172.480231 0.000000 Minimization converged after 2946 steps. Maximum force component: 9.929823211257619e-09 eV/Angstrom Maximum stress component: 4.2173850392167047e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.87139672e-31 0.00000000e+00 3.83928468e-01] [3.83828716e-31 0.00000000e+00 7.05357040e-01] [3.64258647e-31 0.00000000e+00 8.12499898e-01] [0.00000000e+00 0.00000000e+00 8.83928470e-01] [1.35775365e-31 0.00000000e+00 5.98214182e-01] [0.00000000e+00 4.46796871e-32 9.91071327e-01] [0.00000000e+00 0.00000000e+00 4.91071325e-01] [1.41849558e-32 0.00000000e+00 2.76785612e-01] [1.13560550e-31 5.86420893e-32 1.69642756e-01] [0.00000000e+00 0.00000000e+00 6.24998988e-02] [3.33333333e-01 6.66666667e-01 3.48214183e-01] [3.33333333e-01 6.66666667e-01 2.67856131e-02] [3.33333333e-01 6.66666667e-01 1.33928470e-01] [3.33333333e-01 6.66666667e-01 2.41071326e-01] [3.33333333e-01 6.66666667e-01 4.55357040e-01] [3.33333333e-01 6.66666667e-01 5.62499897e-01] [3.33333333e-01 6.66666667e-01 9.19642756e-01] [3.33333333e-01 6.66666667e-01 7.76785612e-01] [3.33333333e-01 6.66666667e-01 6.69642754e-01] [6.66666667e-01 3.33333333e-01 9.82141844e-02] [6.66666667e-01 3.33333333e-01 2.05357041e-01] [6.66666667e-01 3.33333333e-01 8.48214184e-01] [6.66666667e-01 3.33333333e-01 5.26785611e-01] [6.66666667e-01 3.33333333e-01 3.12499897e-01] [6.66666667e-01 3.33333333e-01 7.41071326e-01] [6.66666667e-01 3.33333333e-01 4.19642754e-01] [6.66666667e-01 3.33333333e-01 6.33928468e-01] [6.66666667e-01 3.33333333e-01 9.55357041e-01] [0.00000000e+00 0.00000000e+00 4.64285611e-01] [1.05663709e-31 0.00000000e+00 3.57142754e-01] [2.85732816e-31 6.55302078e-31 9.64285613e-01] [0.00000000e+00 0.00000000e+00 2.49999898e-01] [0.00000000e+00 0.00000000e+00 1.42857041e-01] [0.00000000e+00 0.00000000e+00 5.71428468e-01] [7.32054711e-34 0.00000000e+00 3.57141845e-02] [4.76546229e-31 1.82442056e-31 6.78571326e-01] [7.00781158e-31 2.08505207e-31 7.85714183e-01] [6.86119436e-31 1.34039061e-31 8.57142755e-01] [3.33333333e-01 6.66666667e-01 7.49999897e-01] [3.33333333e-01 6.66666667e-01 1.07142756e-01] [3.33333333e-01 6.66666667e-01 9.99999899e-01] [3.33333333e-01 6.66666667e-01 2.14285612e-01] [3.33333333e-01 6.66666667e-01 6.42857040e-01] [3.33333333e-01 6.66666667e-01 8.92857041e-01] [3.33333333e-01 6.66666667e-01 3.21428469e-01] [3.33333333e-01 6.66666667e-01 5.35714182e-01] [3.33333333e-01 6.66666667e-01 4.28571325e-01] [6.66666667e-01 3.33333333e-01 4.99999897e-01] [6.66666667e-01 3.33333333e-01 8.21428469e-01] [6.66666667e-01 3.33333333e-01 9.28571327e-01] [6.66666667e-01 3.33333333e-01 7.14285612e-01] [6.66666667e-01 3.33333333e-01 6.07142754e-01] [6.66666667e-01 3.33333333e-01 3.92857040e-01] [6.66666667e-01 3.33333333e-01 2.85714183e-01] [6.66666667e-01 3.33333333e-01 1.78571327e-01] [6.66666667e-01 3.33333333e-01 7.14284701e-02]] cellpar = Cell([[3.822618442523449, -3.592230858311669e-18, 2.3444266952308457e-18], [-1.9113092212617244, 3.310484680200727, 4.8837473725119614e-18], [5.361299890870369e-17, 1.5991295872930192e-16, 87.39233687301204]]) forces = [[ 3.28269422e-27 9.79138186e-27 5.35098436e-09] [ 3.61611163e-27 1.07858751e-26 5.89447433e-09] [ 9.75429537e-28 2.90944037e-27 1.59000743e-09] [-2.88344687e-27 -8.55256542e-27 -4.67397192e-09] [ 1.79917911e-27 5.36646075e-27 2.93276761e-09] [-3.59621056e-27 -1.06785452e-26 -5.83581861e-09] [ 4.54744636e-27 1.35637927e-26 7.41260464e-09] [ 1.34711511e-27 4.01807711e-27 2.19587675e-09] [-3.66822934e-27 -1.09413280e-26 -5.97942926e-09] [-4.42448665e-27 -1.31970374e-26 -7.21217309e-09] [ 3.15626186e-27 9.45024645e-27 5.16455407e-09] [-6.08365522e-27 -1.81698701e-26 -9.92982321e-09] [-2.62729472e-27 -7.81251862e-27 -4.26953678e-09] [-8.45683511e-28 -2.54642857e-27 -1.39162170e-09] [ 2.92488766e-27 8.93575863e-27 4.85294007e-09] [ 3.62804095e-27 1.07734866e-26 5.88770401e-09] [-2.64196442e-27 -7.88025956e-27 -4.30655716e-09] [ 3.49991650e-27 1.04752745e-26 5.72473131e-09] [ 2.09163415e-27 6.48636840e-27 3.51434976e-09] [-2.94661983e-27 -8.78896360e-27 -4.80316338e-09] [-8.48416028e-28 -2.53059370e-27 -1.38296795e-09] [-5.72203978e-28 -1.70672846e-27 -9.32726090e-10] [ 1.60091293e-27 4.77508678e-27 2.60958209e-09] [ 2.49494816e-27 7.44175014e-27 4.06691203e-09] [ 8.92085681e-28 2.66084837e-27 1.45415205e-09] [ 4.43251260e-27 1.32209766e-26 7.22525585e-09] [ 3.97535059e-27 1.18573870e-26 6.48005493e-09] [-3.83217837e-27 -1.14303433e-26 -6.24667580e-09] [ 6.39095445e-28 1.70662391e-27 9.63115664e-10] [ 4.15455576e-27 1.23679219e-26 6.75906197e-09] [-5.10504258e-27 -1.52269502e-26 -8.32151922e-09] [-1.47380169e-27 -4.64354261e-27 -2.50724656e-09] [-3.01205984e-27 -8.76054451e-27 -4.81807908e-09] [ 3.54528410e-27 1.03510071e-26 5.68726594e-09] [-3.96624100e-27 -1.16066068e-26 -6.37345041e-09] [ 9.09301536e-28 2.48858979e-27 1.39045955e-09] [ 5.33795989e-28 1.54419746e-27 8.43902996e-10] [-4.83709834e-28 -1.44277456e-27 -7.88475438e-10] [-1.14659059e-27 -3.41996713e-27 -1.86901000e-09] [-4.90476756e-27 -1.46295844e-26 -7.99505918e-09] [-3.72718644e-27 -1.11171810e-26 -6.07553280e-09] [-3.87817490e-28 -1.15675384e-27 -6.32165285e-10] [ 2.78988908e-27 8.32147848e-27 4.54768304e-09] [-4.04479356e-27 -1.20645164e-26 -6.59325106e-09] [ 1.10872789e-27 3.30703301e-27 1.80729157e-09] [ 5.48368677e-28 1.63563426e-27 8.93873149e-10] [ 5.50745227e-27 1.64272286e-26 8.97747066e-09] [ 4.58766406e-27 1.36837511e-26 7.47816185e-09] [-1.57582771e-27 -4.70026442e-27 -2.56869171e-09] [-3.40078696e-27 -1.01436203e-26 -5.54348247e-09] [ 5.13412324e-27 1.53136899e-26 8.36892240e-09] [ 1.14308515e-27 3.40951134e-27 1.86329592e-09] [ 5.61063067e-28 1.67349816e-27 9.14565750e-10] [ 5.20648705e-28 1.55295314e-27 8.48687967e-10] [-3.01750262e-27 -9.00038763e-27 -4.91870649e-09] [-4.74312649e-27 -1.41474532e-26 -7.73157474e-09]] stress = [-1.51753912e-12 -1.51753912e-12 -4.21738504e-11 5.26903834e-27 -8.96100879e-27 -4.30189430e-28] energy per atom = -3.0800041305458903 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.38392503] [0. 0. 0.70536261] [0. 0. 0.84819894] [0. 0. 0.91962413] [0. 0. 0.59821273] [0. 0. 0.99105213] [0. 0. 0.49106849] [0. 0. 0.27678571] [0. 0. 0.16963995] [0. 0. 0.06249306] [0.66666667 0.33333333 0.3124969 ] [0.66666667 0.33333333 0.81250034] [0.66666667 0.33333333 0.09820814] [0.66666667 0.33333333 0.63393111] [0.66666667 0.33333333 0.95536994] [0.66666667 0.33333333 0.74106221] [0.66666667 0.33333333 0.5267848 ] [0.66666667 0.33333333 0.41963753] [0.66666667 0.33333333 0.20535746] [0.33333333 0.66666667 0.34820899] [0.33333333 0.66666667 0.24107112] [0.33333333 0.66666667 0.13392602] [0.33333333 0.66666667 0.02679723] [0.33333333 0.66666667 0.4553542 ] [0.33333333 0.66666667 0.56249799] [0.33333333 0.66666667 0.88394368] [0.33333333 0.66666667 0.66964562] [0.33333333 0.66666667 0.77680608] [0. 0. 0.46429522] [0. 0. 0.35714793] [0. 0. 0.96429308] [0. 0. 0.25000341] [0. 0. 0.14285843] [0. 0. 0.57142913] [0. 0. 0.03571447] [0. 0. 0.67856554] [0. 0. 0.82142542] [0. 0. 0.89285692] [0.66666667 0.33333333 0.71428633] [0.66666667 0.33333333 0.50000521] [0.66666667 0.33333333 0.39286067] [0.66666667 0.33333333 0.28571147] [0.66666667 0.33333333 0.60714312] [0.66666667 0.33333333 0.17856988] [0.66666667 0.33333333 0.07143226] [0.66666667 0.33333333 0.78570737] [0.66666667 0.33333333 0.92857142] [0.33333333 0.66666667 0.42857316] [0.33333333 0.66666667 0.53571228] [0.33333333 0.66666667 0.32143143] [0.33333333 0.66666667 0.2142916 ] [0.33333333 0.66666667 0.64285527] [0.33333333 0.66666667 0.10714598] [0.33333333 0.66666667 0.74999989] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.85714401]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 86.8819]] ========================================= Step Time Energy fmax BFGS: 0 13:44:12 -172.378014 0.205802 BFGS: 1 13:44:12 -172.379889 0.202738 BFGS: 2 13:44:12 -172.403666 0.188346 BFGS: 3 13:44:12 -172.420325 0.300101 BFGS: 4 13:44:12 -172.435089 0.346470 BFGS: 5 13:44:12 -172.449008 0.339296 BFGS: 6 13:44:12 -172.461603 0.289584 BFGS: 7 13:44:12 -172.471758 0.202829 BFGS: 8 13:44:12 -172.477853 0.091071 BFGS: 9 13:44:12 -172.478917 0.070284 BFGS: 10 13:44:12 -172.479595 0.043240 BFGS: 11 13:44:12 -172.479920 0.036973 BFGS: 12 13:44:12 -172.480085 0.022732 BFGS: 13 13:44:12 -172.480170 0.013978 BFGS: 14 13:44:12 -172.480197 0.008717 BFGS: 15 13:44:12 -172.480203 0.006893 BFGS: 16 13:44:12 -172.480206 0.004176 BFGS: 17 13:44:13 -172.480208 0.002942 BFGS: 18 13:44:13 -172.480210 0.003171 BFGS: 19 13:44:13 -172.480211 0.002492 BFGS: 20 13:44:13 -172.480212 0.001433 BFGS: 21 13:44:13 -172.480213 0.001436 BFGS: 22 13:44:13 -172.480213 0.001520 BFGS: 23 13:44:13 -172.480213 0.001630 BFGS: 24 13:44:13 -172.480214 0.001722 BFGS: 25 13:44:13 -172.480214 0.001720 BFGS: 26 13:44:13 -172.480214 0.001606 BFGS: 27 13:44:13 -172.480215 0.001441 BFGS: 28 13:44:13 -172.480215 0.001306 BFGS: 29 13:44:13 -172.480216 0.002151 BFGS: 30 13:44:13 -172.480218 0.003649 BFGS: 31 13:44:13 -172.480220 0.004376 BFGS: 32 13:44:13 -172.480222 0.003424 BFGS: 33 13:44:13 -172.480223 0.002126 BFGS: 34 13:44:13 -172.480225 0.001876 BFGS: 35 13:44:13 -172.480226 0.002502 BFGS: 36 13:44:13 -172.480227 0.003038 BFGS: 37 13:44:13 -172.480228 0.002122 BFGS: 38 13:44:13 -172.480229 0.001367 BFGS: 39 13:44:13 -172.480229 0.001211 BFGS: 40 13:44:13 -172.480230 0.001275 BFGS: 41 13:44:13 -172.480230 0.001052 BFGS: 42 13:44:13 -172.480230 0.000897 BFGS: 43 13:44:13 -172.480231 0.000900 BFGS: 44 13:44:13 -172.480231 0.000769 BFGS: 45 13:44:13 -172.480231 0.000512 BFGS: 46 13:44:13 -172.480231 0.000555 BFGS: 47 13:44:13 -172.480231 0.000599 BFGS: 48 13:44:14 -172.480231 0.000637 BFGS: 49 13:44:14 -172.480231 0.000562 BFGS: 50 13:44:14 -172.480231 0.000299 BFGS: 51 13:44:14 -172.480231 0.000256 BFGS: 52 13:44:14 -172.480231 0.000214 BFGS: 53 13:44:14 -172.480231 0.000294 BFGS: 54 13:44:14 -172.480231 0.000258 BFGS: 55 13:44:14 -172.480231 0.000138 BFGS: 56 13:44:14 -172.480231 0.000131 BFGS: 57 13:44:14 -172.480231 0.000098 BFGS: 58 13:44:14 -172.480231 0.000122 BFGS: 59 13:44:14 -172.480231 0.000121 BFGS: 60 13:44:14 -172.480231 0.000109 BFGS: 61 13:44:14 -172.480231 0.000068 BFGS: 62 13:44:14 -172.480231 0.000047 BFGS: 63 13:44:14 -172.480231 0.000049 BFGS: 64 13:44:14 -172.480231 0.000061 BFGS: 65 13:44:14 -172.480231 0.000062 BFGS: 66 13:44:14 -172.480231 0.000047 BFGS: 67 13:44:14 -172.480231 0.000050 BFGS: 68 13:44:14 -172.480231 0.000058 BFGS: 69 13:44:14 -172.480231 0.000057 BFGS: 70 13:44:14 -172.480231 0.000056 BFGS: 71 13:44:14 -172.480231 0.000061 BFGS: 72 13:44:14 -172.480231 0.000054 BFGS: 73 13:44:14 -172.480231 0.000050 BFGS: 74 13:44:14 -172.480231 0.000037 BFGS: 75 13:44:14 -172.480231 0.000030 BFGS: 76 13:44:14 -172.480231 0.000033 BFGS: 77 13:44:14 -172.480231 0.000028 BFGS: 78 13:44:14 -172.480231 0.000020 BFGS: 79 13:44:14 -172.480231 0.000017 BFGS: 80 13:44:14 -172.480231 0.000015 BFGS: 81 13:44:14 -172.480231 0.000022 BFGS: 82 13:44:14 -172.480231 0.000028 BFGS: 83 13:44:14 -172.480231 0.000028 BFGS: 84 13:44:14 -172.480231 0.000025 BFGS: 85 13:44:14 -172.480231 0.000019 BFGS: 86 13:44:14 -172.480231 0.000009 BFGS: 87 13:44:14 -172.480231 0.000007 BFGS: 88 13:44:14 -172.480231 0.000009 BFGS: 89 13:44:14 -172.480231 0.000014 BFGS: 90 13:44:14 -172.480231 0.000018 BFGS: 91 13:44:14 -172.480231 0.000020 BFGS: 92 13:44:14 -172.480231 0.000016 BFGS: 93 13:44:14 -172.480231 0.000007 BFGS: 94 13:44:14 -172.480231 0.000002 BFGS: 95 13:44:14 -172.480231 0.000001 BFGS: 96 13:44:14 -172.480231 0.000001 BFGS: 97 13:44:14 -172.480231 0.000001 BFGS: 98 13:44:14 -172.480231 0.000001 BFGS: 99 13:44:14 -172.480231 0.000001 BFGS: 100 13:44:14 -172.480231 0.000001 BFGS: 101 13:44:14 -172.480231 0.000001 BFGS: 102 13:44:14 -172.480231 0.000001 BFGS: 103 13:44:14 -172.480231 0.000001 BFGS: 104 13:44:14 -172.480231 0.000001 BFGS: 105 13:44:14 -172.480231 0.000001 BFGS: 106 13:44:14 -172.480231 0.000001 BFGS: 107 13:44:14 -172.480231 0.000001 BFGS: 108 13:44:14 -172.480231 0.000001 BFGS: 109 13:44:14 -172.480231 0.000001 BFGS: 110 13:44:14 -172.480231 0.000001 BFGS: 111 13:44:14 -172.480231 0.000001 BFGS: 112 13:44:14 -172.480231 0.000001 BFGS: 113 13:44:14 -172.480231 0.000001 BFGS: 114 13:44:14 -172.480231 0.000001 BFGS: 115 13:44:14 -172.480231 0.000001 BFGS: 116 13:44:14 -172.480231 0.000001 BFGS: 117 13:44:14 -172.480231 0.000001 BFGS: 118 13:44:15 -172.480231 0.000001 BFGS: 119 13:44:15 -172.480231 0.000001 BFGS: 120 13:44:15 -172.480231 0.000001 BFGS: 121 13:44:15 -172.480231 0.000001 BFGS: 122 13:44:15 -172.480231 0.000001 BFGS: 123 13:44:15 -172.480231 0.000001 BFGS: 124 13:44:15 -172.480231 0.000001 BFGS: 125 13:44:15 -172.480231 0.000001 BFGS: 126 13:44:15 -172.480231 0.000001 BFGS: 127 13:44:15 -172.480231 0.000001 BFGS: 128 13:44:15 -172.480231 0.000001 BFGS: 129 13:44:15 -172.480231 0.000001 BFGS: 130 13:44:15 -172.480231 0.000001 BFGS: 131 13:44:15 -172.480231 0.000001 BFGS: 132 13:44:15 -172.480231 0.000001 BFGS: 133 13:44:15 -172.480231 0.000001 BFGS: 134 13:44:15 -172.480231 0.000001 BFGS: 135 13:44:15 -172.480231 0.000001 BFGS: 136 13:44:15 -172.480231 0.000001 BFGS: 137 13:44:15 -172.480231 0.000001 BFGS: 138 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Maximum force component: 9.931675842844713e-09 eV/Angstrom Maximum stress component: 3.765686910553065e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 3.83928448e-01] [0.00000000e+00 0.00000000e+00 7.05357018e-01] [0.00000000e+00 0.00000000e+00 8.48214160e-01] [0.00000000e+00 0.00000000e+00 9.19642732e-01] [0.00000000e+00 0.00000000e+00 5.98214161e-01] [0.00000000e+00 0.00000000e+00 9.91071304e-01] [0.00000000e+00 0.00000000e+00 4.91071304e-01] [0.00000000e+00 0.00000000e+00 2.76785591e-01] [0.00000000e+00 0.00000000e+00 1.69642733e-01] [7.07817687e-32 1.21007486e-31 6.24998757e-02] [6.66666667e-01 3.33333333e-01 3.12499876e-01] [6.66666667e-01 3.33333333e-01 8.12499875e-01] [6.66666667e-01 3.33333333e-01 9.82141616e-02] [6.66666667e-01 3.33333333e-01 6.33928446e-01] [6.66666667e-01 3.33333333e-01 9.55357018e-01] [6.66666667e-01 3.33333333e-01 7.41071303e-01] [6.66666667e-01 3.33333333e-01 5.26785590e-01] [6.66666667e-01 3.33333333e-01 4.19642733e-01] [6.66666667e-01 3.33333333e-01 2.05357019e-01] [3.33333333e-01 6.66666667e-01 3.48214162e-01] [3.33333333e-01 6.66666667e-01 2.41071305e-01] [3.33333333e-01 6.66666667e-01 1.33928447e-01] [3.33333333e-01 6.66666667e-01 2.67855898e-02] [3.33333333e-01 6.66666667e-01 4.55357019e-01] [3.33333333e-01 6.66666667e-01 5.62499875e-01] [3.33333333e-01 6.66666667e-01 8.83928446e-01] [3.33333333e-01 6.66666667e-01 6.69642732e-01] [3.33333333e-01 6.66666667e-01 7.76785589e-01] [0.00000000e+00 0.00000000e+00 4.64285590e-01] [0.00000000e+00 0.00000000e+00 3.57142733e-01] [0.00000000e+00 0.00000000e+00 9.64285590e-01] [6.79689075e-32 5.21263016e-31 2.49999876e-01] [0.00000000e+00 0.00000000e+00 1.42857019e-01] [0.00000000e+00 0.00000000e+00 5.71428447e-01] [0.00000000e+00 0.00000000e+00 3.57141614e-02] [0.00000000e+00 0.00000000e+00 6.78571303e-01] [0.00000000e+00 0.00000000e+00 8.21428446e-01] [0.00000000e+00 0.00000000e+00 8.92857018e-01] [6.66666667e-01 3.33333333e-01 7.14285589e-01] [6.66666667e-01 3.33333333e-01 4.99999876e-01] [6.66666667e-01 3.33333333e-01 3.92857019e-01] [6.66666667e-01 3.33333333e-01 2.85714162e-01] [6.66666667e-01 3.33333333e-01 6.07142732e-01] [6.66666667e-01 3.33333333e-01 1.78571305e-01] [6.66666667e-01 3.33333333e-01 7.14284473e-02] [6.66666667e-01 3.33333333e-01 7.85714160e-01] [6.66666667e-01 3.33333333e-01 9.28571304e-01] [3.33333333e-01 6.66666667e-01 4.28571305e-01] [3.33333333e-01 6.66666667e-01 5.35714161e-01] [3.33333333e-01 6.66666667e-01 3.21428448e-01] [3.33333333e-01 6.66666667e-01 2.14285591e-01] [3.33333333e-01 6.66666667e-01 6.42857018e-01] [3.33333333e-01 6.66666667e-01 1.07142733e-01] [3.33333333e-01 6.66666667e-01 7.49999875e-01] [3.33333333e-01 6.66666667e-01 9.99999875e-01] [3.33333333e-01 6.66666667e-01 8.57142732e-01]] cellpar = Cell([[3.82261844254302, 4.0197752621327055e-18, -3.98008075551565e-18], [-1.91130922127151, 3.3104846802177565, -8.838988566615754e-18], [-9.105613718513077e-17, -2.8606349091809996e-16, 87.39233687199835]]) forces = [[ 5.78371475e-27 1.81702155e-26 -5.55099704e-09] [-1.03480473e-26 -3.25095994e-26 9.93167584e-09] [-6.86638326e-27 -2.15715451e-26 6.59010252e-09] [-4.31457700e-27 -1.35547476e-26 4.14097257e-09] [-2.62747200e-28 -8.25451018e-28 2.52175114e-10] [-2.87838128e-28 -1.13682971e-27 3.30281157e-10] [ 4.45000540e-27 1.39802118e-26 -4.27095178e-09] [ 4.95468402e-27 1.55657186e-26 -4.75532379e-09] [ 5.16871827e-27 1.62381322e-26 -4.96074599e-09] [ 4.31570576e-27 1.35582937e-26 -4.14205591e-09] [ 5.77392656e-27 1.81394647e-26 -5.54160269e-09] [-5.36693292e-27 -1.68608466e-26 5.15098514e-09] [ 1.87648223e-27 5.89518810e-27 -1.80097874e-09] [-2.34493480e-27 -7.36688659e-27 2.25058232e-09] [-3.79113709e-27 -1.19103000e-26 3.63859417e-09] [-8.42444172e-27 -2.64663677e-26 8.08546981e-09] [-2.17293840e-27 -6.82653981e-27 2.08550649e-09] [-2.26767554e-29 -7.12416760e-29 2.17643172e-11] [ 9.11548717e-27 2.86373677e-26 -8.74870987e-09] [ 2.13814690e-27 6.94979086e-27 -2.10613958e-09] [ 2.57761050e-27 7.84004894e-27 -2.41215340e-09] [-7.07171281e-28 -2.24692409e-27 6.86434841e-10] [ 1.70729005e-27 5.15636141e-27 -1.59228742e-09] [ 4.03476429e-27 1.26756833e-26 -3.87241861e-09] [-2.16680353e-27 -6.85779221e-27 2.09505409e-09] [-4.02492026e-27 -1.24374674e-26 3.81666379e-09] [-4.56533266e-27 -1.41099732e-26 4.32761396e-09] [-3.33026102e-27 -1.04624040e-26 3.19626224e-09] [-2.30198801e-28 -9.55749029e-28 2.74961047e-10] [-5.05549181e-29 -3.91376786e-28 1.02545444e-10] [-3.82448457e-27 -1.20150650e-26 3.67059985e-09] [ 5.24659148e-27 1.62249645e-26 -4.97374335e-09] [ 4.52432484e-27 1.41884320e-26 -4.33456303e-09] [-2.30625326e-27 -6.98754848e-27 2.15171469e-09] [-1.00281835e-28 -3.40310005e-28 1.03964636e-10] [-1.61675398e-27 -5.31177409e-27 1.60572580e-09] [-3.29590854e-27 -1.03544817e-26 3.16329199e-09] [-3.76529776e-27 -1.18291227e-26 3.61379453e-09] [-3.77411121e-27 -1.18568112e-26 3.62225335e-09] [ 1.64939276e-27 5.18176002e-27 -1.58302661e-09] [ 7.33582462e-27 2.30463499e-26 -7.04065509e-09] [ 5.38478023e-27 1.69169161e-26 -5.16811433e-09] [-4.52534136e-27 -1.42168885e-26 4.34325646e-09] [ 1.76189996e-27 5.53521452e-27 -1.69100688e-09] [ 4.01622900e-28 1.26174525e-27 -3.85462912e-10] [-7.73627223e-27 -2.43044028e-26 7.42499000e-09] [-4.02331745e-28 -1.26397217e-27 3.86143235e-10] [ 3.59443179e-27 1.12923273e-26 -3.44980364e-09] [ 4.06797696e-27 1.27800248e-26 -3.90429491e-09] [ 5.33161902e-27 1.67499039e-26 -5.11709215e-09] [ 7.01030556e-27 2.20236938e-26 -6.72823386e-09] [-3.30379705e-27 -1.03792643e-26 3.17086309e-09] [ 8.75837855e-27 2.75154692e-26 -8.40597012e-09] [-9.14140347e-27 -2.87187868e-26 8.77358338e-09] [ 2.12127218e-28 6.41159526e-28 -1.95874102e-10] [-3.89660166e-27 -1.21911034e-26 3.72437956e-09]] stress = [-4.75526150e-12 -4.75526150e-12 -3.76568691e-11 -8.00591207e-27 1.35821686e-26 4.83327593e-29] energy per atom = -3.0800041305458943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4 Parameter sets [5] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 5 Parameter sets [6] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 6