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 15:16:23 -172.382122 0.205334 BFGS: 1 15:16:23 -172.384273 0.200564 BFGS: 2 15:16:23 -172.397275 0.202393 BFGS: 3 15:16:23 -172.405187 0.197194 BFGS: 4 15:16:23 -172.422163 0.212515 BFGS: 5 15:16:23 -172.438188 0.224962 BFGS: 6 15:16:23 -172.452467 0.209739 BFGS: 7 15:16:23 -172.463845 0.173251 BFGS: 8 15:16:23 -172.471429 0.127297 BFGS: 9 15:16:23 -172.474598 0.111465 BFGS: 10 15:16:23 -172.476634 0.076156 BFGS: 11 15:16:23 -172.478808 0.052428 BFGS: 12 15:16:23 -172.479623 0.033675 BFGS: 13 15:16:23 -172.479927 0.027973 BFGS: 14 15:16:24 -172.480029 0.019747 BFGS: 15 15:16:24 -172.480076 0.012329 BFGS: 16 15:16:24 -172.480107 0.009880 BFGS: 17 15:16:24 -172.480130 0.009632 BFGS: 18 15:16:24 -172.480143 0.006298 BFGS: 19 15:16:24 -172.480148 0.003625 BFGS: 20 15:16:24 -172.480150 0.003085 BFGS: 21 15:16:24 -172.480151 0.002792 BFGS: 22 15:16:24 -172.480153 0.002989 BFGS: 23 15:16:24 -172.480155 0.003601 BFGS: 24 15:16:24 -172.480156 0.003277 BFGS: 25 15:16:24 -172.480158 0.003512 BFGS: 26 15:16:24 -172.480160 0.003543 BFGS: 27 15:16:24 -172.480162 0.003520 BFGS: 28 15:16:24 -172.480165 0.004339 BFGS: 29 15:16:24 -172.480169 0.006401 BFGS: 30 15:16:25 -172.480175 0.007144 BFGS: 31 15:16:25 -172.480181 0.005675 BFGS: 32 15:16:25 -172.480186 0.004560 BFGS: 33 15:16:25 -172.480190 0.004292 BFGS: 34 15:16:25 -172.480195 0.005194 BFGS: 35 15:16:25 -172.480202 0.006755 BFGS: 36 15:16:25 -172.480210 0.006479 BFGS: 37 15:16:25 -172.480216 0.004094 BFGS: 38 15:16:25 -172.480219 0.003549 BFGS: 39 15:16:25 -172.480221 0.003284 BFGS: 40 15:16:25 -172.480224 0.002687 BFGS: 41 15:16:25 -172.480226 0.003061 BFGS: 42 15:16:25 -172.480228 0.002456 BFGS: 43 15:16:25 -172.480229 0.001609 BFGS: 44 15:16:25 -172.480229 0.001183 BFGS: 45 15:16:25 -172.480230 0.001210 BFGS: 46 15:16:25 -172.480230 0.001274 BFGS: 47 15:16:25 -172.480230 0.001008 BFGS: 48 15:16:25 -172.480231 0.000812 BFGS: 49 15:16:25 -172.480231 0.000768 BFGS: 50 15:16:25 -172.480231 0.000660 BFGS: 51 15:16:25 -172.480231 0.000515 BFGS: 52 15:16:25 -172.480231 0.000644 BFGS: 53 15:16:25 -172.480231 0.000643 BFGS: 54 15:16:25 -172.480231 0.000471 BFGS: 55 15:16:25 -172.480231 0.000377 BFGS: 56 15:16:25 -172.480231 0.000345 BFGS: 57 15:16:26 -172.480231 0.000276 BFGS: 58 15:16:26 -172.480231 0.000368 BFGS: 59 15:16:26 -172.480231 0.000384 BFGS: 60 15:16:26 -172.480231 0.000287 BFGS: 61 15:16:26 -172.480231 0.000215 BFGS: 62 15:16:26 -172.480231 0.000235 BFGS: 63 15:16:26 -172.480231 0.000249 BFGS: 64 15:16:26 -172.480231 0.000211 BFGS: 65 15:16:26 -172.480231 0.000172 BFGS: 66 15:16:26 -172.480231 0.000142 BFGS: 67 15:16:26 -172.480231 0.000120 BFGS: 68 15:16:26 -172.480231 0.000081 BFGS: 69 15:16:26 -172.480231 0.000111 BFGS: 70 15:16:26 -172.480231 0.000130 BFGS: 71 15:16:26 -172.480231 0.000110 BFGS: 72 15:16:26 -172.480231 0.000062 BFGS: 73 15:16:26 -172.480231 0.000059 BFGS: 74 15:16:27 -172.480231 0.000052 BFGS: 75 15:16:27 -172.480231 0.000043 BFGS: 76 15:16:27 -172.480231 0.000047 BFGS: 77 15:16:27 -172.480231 0.000048 BFGS: 78 15:16:27 -172.480231 0.000038 BFGS: 79 15:16:27 -172.480231 0.000043 BFGS: 80 15:16:27 -172.480231 0.000048 BFGS: 81 15:16:27 -172.480231 0.000043 BFGS: 82 15:16:27 -172.480231 0.000032 BFGS: 83 15:16:27 -172.480231 0.000022 BFGS: 84 15:16:27 -172.480231 0.000014 BFGS: 85 15:16:27 -172.480231 0.000010 BFGS: 86 15:16:27 -172.480231 0.000012 BFGS: 87 15:16:27 -172.480231 0.000013 BFGS: 88 15:16:27 -172.480231 0.000020 BFGS: 89 15:16:27 -172.480231 0.000029 BFGS: 90 15:16:27 -172.480231 0.000035 BFGS: 91 15:16:27 -172.480231 0.000030 BFGS: 92 15:16:27 -172.480231 0.000020 BFGS: 93 15:16:27 -172.480231 0.000012 BFGS: 94 15:16:27 -172.480231 0.000014 BFGS: 95 15:16:27 -172.480231 0.000013 BFGS: 96 15:16:27 -172.480231 0.000013 BFGS: 97 15:16:27 -172.480231 0.000011 BFGS: 98 15:16:27 -172.480231 0.000006 BFGS: 99 15:16:27 -172.480231 0.000005 BFGS: 100 15:16:27 -172.480231 0.000004 BFGS: 101 15:16:28 -172.480231 0.000006 BFGS: 102 15:16:28 -172.480231 0.000008 BFGS: 103 15:16:28 -172.480231 0.000011 BFGS: 104 15:16:28 -172.480231 0.000016 BFGS: 105 15:16:28 -172.480231 0.000020 BFGS: 106 15:16:28 -172.480231 0.000019 BFGS: 107 15:16:28 -172.480231 0.000017 BFGS: 108 15:16:28 -172.480231 0.000015 BFGS: 109 15:16:28 -172.480231 0.000014 BFGS: 110 15:16:28 -172.480231 0.000011 BFGS: 111 15:16:28 -172.480231 0.000009 BFGS: 112 15:16:28 -172.480231 0.000004 BFGS: 113 15:16:28 -172.480231 0.000002 BFGS: 114 15:16:28 -172.480231 0.000001 BFGS: 115 15:16:28 -172.480231 0.000001 BFGS: 116 15:16:28 -172.480231 0.000001 BFGS: 117 15:16:28 -172.480231 0.000001 BFGS: 118 15:16:28 -172.480231 0.000001 BFGS: 119 15:16:28 -172.480231 0.000001 BFGS: 120 15:16:28 -172.480231 0.000001 BFGS: 121 15:16:28 -172.480231 0.000001 BFGS: 122 15:16:28 -172.480231 0.000001 BFGS: 123 15:16:28 -172.480231 0.000001 BFGS: 124 15:16:28 -172.480231 0.000001 BFGS: 125 15:16:28 -172.480231 0.000000 BFGS: 126 15:16:28 -172.480231 0.000000 BFGS: 127 15:16:28 -172.480231 0.000000 BFGS: 128 15:16:28 -172.480231 0.000000 BFGS: 129 15:16:28 -172.480231 0.000000 BFGS: 130 15:16:28 -172.480231 0.000000 BFGS: 131 15:16:28 -172.480231 0.000000 BFGS: 132 15:16:28 -172.480231 0.000000 BFGS: 133 15:16:28 -172.480231 0.000000 BFGS: 134 15:16:29 -172.480231 0.000000 BFGS: 135 15:16:29 -172.480231 0.000000 BFGS: 136 15:16:29 -172.480231 0.000000 BFGS: 137 15:16:29 -172.480231 0.000000 BFGS: 138 15:16:29 -172.480231 0.000000 BFGS: 139 15:16:29 -172.480231 0.000000 BFGS: 140 15:16:29 -172.480231 0.000000 BFGS: 141 15:16:29 -172.480231 0.000000 BFGS: 142 15:16:29 -172.480231 0.000000 BFGS: 143 15:16:29 -172.480231 0.000000 BFGS: 144 15:16:29 -172.480231 0.000000 BFGS: 145 15:16:29 -172.480231 0.000000 BFGS: 146 15:16:29 -172.480231 0.000000 BFGS: 147 15:16:29 -172.480231 0.000000 BFGS: 148 15:16:29 -172.480231 0.000000 BFGS: 149 15:16:29 -172.480231 0.000000 BFGS: 150 15:16:29 -172.480231 0.000000 BFGS: 151 15:16:29 -172.480231 0.000000 BFGS: 152 15:16:29 -172.480231 0.000000 BFGS: 153 15:16:29 -172.480231 0.000000 BFGS: 154 15:16:29 -172.480231 0.000000 BFGS: 155 15:16:29 -172.480231 0.000000 BFGS: 156 15:16:29 -172.480231 0.000000 BFGS: 157 15:16:29 -172.480231 0.000000 BFGS: 158 15:16:29 -172.480231 0.000000 BFGS: 159 15:16:30 -172.480231 0.000000 BFGS: 160 15:16:30 -172.480231 0.000000 BFGS: 161 15:16:30 -172.480231 0.000000 BFGS: 162 15:16:30 -172.480231 0.000000 BFGS: 163 15:16:30 -172.480231 0.000000 BFGS: 164 15:16:30 -172.480231 0.000000 BFGS: 165 15:16:30 -172.480231 0.000000 BFGS: 166 15:16:30 -172.480231 0.000000 BFGS: 167 15:16:30 -172.480231 0.000000 BFGS: 168 15:16:30 -172.480231 0.000000 BFGS: 169 15:16:30 -172.480231 0.000000 BFGS: 170 15:16:30 -172.480231 0.000000 BFGS: 171 15:16:30 -172.480231 0.000000 BFGS: 172 15:16:30 -172.480231 0.000000 BFGS: 173 15:16:30 -172.480231 0.000000 BFGS: 174 15:16:30 -172.480231 0.000000 BFGS: 175 15:16:30 -172.480231 0.000000 BFGS: 176 15:16:30 -172.480231 0.000000 BFGS: 177 15:16:30 -172.480231 0.000000 BFGS: 178 15:16:30 -172.480231 0.000000 BFGS: 179 15:16:30 -172.480231 0.000000 BFGS: 180 15:16:30 -172.480231 0.000000 BFGS: 181 15:16:30 -172.480231 0.000000 BFGS: 182 15:16:30 -172.480231 0.000000 BFGS: 183 15:16:30 -172.480231 0.000000 BFGS: 184 15:16:30 -172.480231 0.000000 BFGS: 185 15:16:30 -172.480231 0.000000 BFGS: 186 15:16:30 -172.480231 0.000000 BFGS: 187 15:16:30 -172.480231 0.000000 BFGS: 188 15:16:30 -172.480231 0.000000 BFGS: 189 15:16:30 -172.480231 0.000000 BFGS: 190 15:16:30 -172.480231 0.000000 BFGS: 191 15:16:30 -172.480231 0.000000 BFGS: 192 15:16:30 -172.480231 0.000000 BFGS: 193 15:16:30 -172.480231 0.000000 BFGS: 194 15:16:30 -172.480231 0.000000 BFGS: 195 15:16:31 -172.480231 0.000000 BFGS: 196 15:16:31 -172.480231 0.000000 BFGS: 197 15:16:31 -172.480231 0.000000 BFGS: 198 15:16:31 -172.480231 0.000000 BFGS: 199 15:16:31 -172.480231 0.000000 BFGS: 200 15:16:31 -172.480231 0.000000 BFGS: 201 15:16:31 -172.480231 0.000000 BFGS: 202 15:16:31 -172.480231 0.000000 BFGS: 203 15:16:31 -172.480231 0.000000 BFGS: 204 15:16:31 -172.480231 0.000000 BFGS: 205 15:16:31 -172.480231 0.000000 BFGS: 206 15:16:31 -172.480231 0.000000 BFGS: 207 15:16:31 -172.480231 0.000000 BFGS: 208 15:16:31 -172.480231 0.000000 BFGS: 209 15:16:31 -172.480231 0.000000 BFGS: 210 15:16:31 -172.480231 0.000000 BFGS: 211 15:16:31 -172.480231 0.000000 BFGS: 212 15:16:31 -172.480231 0.000000 BFGS: 213 15:16:31 -172.480231 0.000000 BFGS: 214 15:16:31 -172.480231 0.000000 BFGS: 215 15:16:31 -172.480231 0.000000 Minimization converged after 215 steps. Maximum force component: 9.830460043214195e-09 eV/Angstrom Maximum stress component: 5.177109383133787e-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 = [[0.00000000e+00 1.86165363e-33 2.67866321e-02] [0.00000000e+00 4.46796871e-32 8.12500918e-01] [0.00000000e+00 0.00000000e+00 8.83929489e-01] [0.00000000e+00 0.00000000e+00 6.69643775e-01] [0.00000000e+00 0.00000000e+00 9.55358061e-01] [0.00000000e+00 0.00000000e+00 5.98215204e-01] [0.00000000e+00 0.00000000e+00 4.55358061e-01] [0.00000000e+00 0.00000000e+00 3.83929489e-01] [0.00000000e+00 0.00000000e+00 2.41072346e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 5.71429489e-01] [0.00000000e+00 0.00000000e+00 4.28572346e-01] [0.00000000e+00 0.00000000e+00 6.42858061e-01] [8.94310028e-33 3.72330726e-32 3.57143775e-01] [0.00000000e+00 7.44661452e-33 2.14286632e-01] [0.00000000e+00 7.44661452e-33 1.42858061e-01] [0.00000000e+00 0.00000000e+00 9.17803521e-07] [0.00000000e+00 0.00000000e+00 7.85715204e-01] [1.88838577e-32 8.93593742e-32 8.57143775e-01] [1.45476305e-31 3.42544268e-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([[3.822618442476284, -1.4639347224991132e-18, -6.88644104707193e-18], [-1.911309221238142, 3.3104846801593664, -1.452479274720525e-17], [-1.5749316166701857e-16, -4.744973152924734e-16, 87.39233687716815]]) forces = [[-9.60530829e-27 -2.89389898e-26 5.32994784e-09] [-1.38945715e-27 -4.18617342e-27 7.71004316e-10] [-1.14074137e-27 -3.43683950e-27 6.32992908e-10] [-2.25759773e-27 -6.79781905e-27 1.25217435e-09] [ 4.92896090e-27 1.48500334e-26 -2.73506105e-09] [ 4.00308134e-27 1.20605322e-26 -2.22129411e-09] [ 1.72803798e-26 5.20664375e-26 -9.58937264e-09] [-1.33221626e-26 -4.01371736e-26 7.39241568e-09] [ 3.91871610e-27 1.18024567e-26 -2.17392241e-09] [-1.13391424e-26 -3.41627062e-26 6.29204556e-09] [ 5.68204346e-27 1.71150308e-26 -3.15238583e-09] [ 1.22243742e-27 3.68297435e-27 -6.78325724e-10] [-4.97967142e-27 -1.50028147e-26 2.76320011e-09] [ 1.73474296e-26 5.22645470e-26 -9.62602053e-09] [-5.43008778e-27 -1.63590775e-26 3.01299494e-09] [ 5.69716890e-27 1.71644998e-26 -3.16133665e-09] [-1.21494015e-26 -3.66038649e-26 6.74165520e-09] [ 8.28599701e-27 2.49641527e-26 -4.59786720e-09] [ 1.75015289e-27 5.27288194e-27 -9.71152966e-10] [ 1.41216543e-26 4.25458920e-26 -7.83605051e-09] [ 4.82660843e-27 1.45416647e-26 -2.67826606e-09] [-1.10618230e-26 -3.33271951e-26 6.13816215e-09] [-4.20652136e-27 -1.26734588e-26 2.33418218e-09] [ 5.65131553e-27 1.70263523e-26 -3.13589280e-09] [-1.69123686e-26 -5.09537900e-26 9.38460691e-09] [ 6.29656017e-27 1.89703532e-26 -3.49393651e-09] [ 3.54049857e-27 1.06668572e-26 -1.96460875e-09] [-5.97845661e-27 -1.80119669e-26 3.31742209e-09] [-2.60745188e-28 -7.78535582e-28 1.43710391e-10] [ 1.45709754e-26 4.38996121e-26 -8.08537701e-09] [ 6.85607323e-28 2.06560609e-27 -3.80440811e-10] [-1.77168632e-26 -5.33736823e-26 9.83046004e-09] [-8.38193240e-27 -2.52531880e-26 4.65110137e-09] [-1.43286749e-27 -4.32475840e-27 7.96208072e-10] [-1.00089316e-26 -3.01550311e-26 5.55391685e-09] [ 6.50553850e-28 1.95609766e-27 -3.60432011e-10] [-4.96708661e-27 -1.49648990e-26 2.75621685e-09] [ 6.90389790e-27 2.08001477e-26 -3.83094583e-09] [ 1.44943077e-26 4.36686267e-26 -8.04283441e-09] [ 4.95474538e-27 1.49277172e-26 -2.74936875e-09] [-4.61227218e-27 -1.38959098e-26 2.55933172e-09] [-9.24384095e-27 -2.78499566e-26 5.12937104e-09] [ 7.42427600e-27 2.23679491e-26 -4.11970159e-09] [-5.73496239e-27 -1.72783645e-26 3.18230810e-09] [ 3.68068552e-27 1.10892141e-26 -2.04239794e-09] [ 1.15734907e-26 3.48687538e-26 -6.42208455e-09] [-3.00404257e-27 -9.05061605e-27 1.66693143e-09] [-1.69709337e-27 -5.11302357e-27 9.41710446e-10] [-5.00943294e-27 -1.50924806e-26 2.77971467e-09] [ 3.48302602e-28 1.04937032e-27 -1.93271746e-10] [ 6.37098715e-27 1.91945877e-26 -3.53523575e-09] [-7.23651687e-27 -2.18022661e-26 4.01551479e-09] [-1.65685525e-27 -4.99179368e-27 9.19382473e-10] [ 1.27830639e-26 3.85129707e-26 -7.09327198e-09] [-1.70202152e-26 -5.12787116e-26 9.44445058e-09] [ 8.76250019e-27 2.63997673e-26 -4.86227694e-09]] stress = [-5.17710938e-12 -5.17710938e-12 -1.51674266e-12 -5.84532038e-28 9.37431594e-28 -1.69640397e-27] energy per atom = -3.0800041305458867 =============================================== ==== 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 15:16:36 -172.376594 0.206530 BFGS: 1 15:16:36 -172.378456 0.204727 BFGS: 2 15:16:36 -172.403951 0.174144 BFGS: 3 15:16:36 -172.422675 0.236446 BFGS: 4 15:16:36 -172.437930 0.286888 BFGS: 5 15:16:36 -172.450978 0.298739 BFGS: 6 15:16:36 -172.462088 0.276279 BFGS: 7 15:16:36 -172.470975 0.219200 BFGS: 8 15:16:36 -172.476884 0.118229 BFGS: 9 15:16:36 -172.478516 0.048860 BFGS: 10 15:16:36 -172.479256 0.035477 BFGS: 11 15:16:36 -172.479688 0.037952 BFGS: 12 15:16:36 -172.479880 0.026640 BFGS: 13 15:16:36 -172.480030 0.009922 BFGS: 14 15:16:36 -172.480097 0.008007 BFGS: 15 15:16:36 -172.480115 0.006362 BFGS: 16 15:16:36 -172.480121 0.005112 BFGS: 17 15:16:36 -172.480128 0.004159 BFGS: 18 15:16:36 -172.480133 0.003953 BFGS: 19 15:16:36 -172.480138 0.003551 BFGS: 20 15:16:36 -172.480140 0.003279 BFGS: 21 15:16:36 -172.480142 0.003225 BFGS: 22 15:16:36 -172.480143 0.003324 BFGS: 23 15:16:36 -172.480145 0.003501 BFGS: 24 15:16:36 -172.480148 0.003680 BFGS: 25 15:16:36 -172.480151 0.003721 BFGS: 26 15:16:36 -172.480154 0.003516 BFGS: 27 15:16:36 -172.480156 0.003177 BFGS: 28 15:16:36 -172.480158 0.003642 BFGS: 29 15:16:36 -172.480162 0.004758 BFGS: 30 15:16:36 -172.480168 0.006123 BFGS: 31 15:16:36 -172.480176 0.006040 BFGS: 32 15:16:36 -172.480186 0.005513 BFGS: 33 15:16:36 -172.480193 0.005159 BFGS: 34 15:16:36 -172.480198 0.003981 BFGS: 35 15:16:36 -172.480203 0.004522 BFGS: 36 15:16:36 -172.480210 0.004922 BFGS: 37 15:16:36 -172.480217 0.004839 BFGS: 38 15:16:36 -172.480222 0.004076 BFGS: 39 15:16:36 -172.480225 0.003012 BFGS: 40 15:16:36 -172.480226 0.002098 BFGS: 41 15:16:36 -172.480227 0.001777 BFGS: 42 15:16:36 -172.480228 0.001833 BFGS: 43 15:16:36 -172.480229 0.001381 BFGS: 44 15:16:36 -172.480230 0.001477 BFGS: 45 15:16:36 -172.480230 0.001304 BFGS: 46 15:16:36 -172.480230 0.000983 BFGS: 47 15:16:36 -172.480230 0.000809 BFGS: 48 15:16:36 -172.480231 0.001051 BFGS: 49 15:16:36 -172.480231 0.000951 BFGS: 50 15:16:36 -172.480231 0.000575 BFGS: 51 15:16:36 -172.480231 0.000418 BFGS: 52 15:16:36 -172.480231 0.000378 BFGS: 53 15:16:36 -172.480231 0.000427 BFGS: 54 15:16:36 -172.480231 0.000405 BFGS: 55 15:16:36 -172.480231 0.000303 BFGS: 56 15:16:36 -172.480231 0.000190 BFGS: 57 15:16:36 -172.480231 0.000171 BFGS: 58 15:16:36 -172.480231 0.000130 BFGS: 59 15:16:36 -172.480231 0.000128 BFGS: 60 15:16:36 -172.480231 0.000153 BFGS: 61 15:16:36 -172.480231 0.000132 BFGS: 62 15:16:36 -172.480231 0.000102 BFGS: 63 15:16:36 -172.480231 0.000082 BFGS: 64 15:16:36 -172.480231 0.000092 BFGS: 65 15:16:36 -172.480231 0.000123 BFGS: 66 15:16:36 -172.480231 0.000106 BFGS: 67 15:16:36 -172.480231 0.000060 BFGS: 68 15:16:36 -172.480231 0.000066 BFGS: 69 15:16:37 -172.480231 0.000073 BFGS: 70 15:16:37 -172.480231 0.000069 BFGS: 71 15:16:37 -172.480231 0.000059 BFGS: 72 15:16:37 -172.480231 0.000063 BFGS: 73 15:16:37 -172.480231 0.000043 BFGS: 74 15:16:37 -172.480231 0.000038 BFGS: 75 15:16:37 -172.480231 0.000034 BFGS: 76 15:16:37 -172.480231 0.000037 BFGS: 77 15:16:37 -172.480231 0.000054 BFGS: 78 15:16:37 -172.480231 0.000067 BFGS: 79 15:16:37 -172.480231 0.000057 BFGS: 80 15:16:37 -172.480231 0.000029 BFGS: 81 15:16:37 -172.480231 0.000023 BFGS: 82 15:16:37 -172.480231 0.000022 BFGS: 83 15:16:37 -172.480231 0.000015 BFGS: 84 15:16:37 -172.480231 0.000012 BFGS: 85 15:16:37 -172.480231 0.000012 BFGS: 86 15:16:37 -172.480231 0.000016 BFGS: 87 15:16:37 -172.480231 0.000019 BFGS: 88 15:16:37 -172.480231 0.000020 BFGS: 89 15:16:37 -172.480231 0.000022 BFGS: 90 15:16:37 -172.480231 0.000033 BFGS: 91 15:16:37 -172.480231 0.000037 BFGS: 92 15:16:37 -172.480231 0.000028 BFGS: 93 15:16:37 -172.480231 0.000013 BFGS: 94 15:16:37 -172.480231 0.000009 BFGS: 95 15:16:37 -172.480231 0.000007 BFGS: 96 15:16:37 -172.480231 0.000005 BFGS: 97 15:16:37 -172.480231 0.000006 BFGS: 98 15:16:37 -172.480231 0.000009 BFGS: 99 15:16:37 -172.480231 0.000015 BFGS: 100 15:16:37 -172.480231 0.000020 BFGS: 101 15:16:37 -172.480231 0.000023 BFGS: 102 15:16:37 -172.480231 0.000025 BFGS: 103 15:16:37 -172.480231 0.000020 BFGS: 104 15:16:37 -172.480231 0.000017 BFGS: 105 15:16:37 -172.480231 0.000015 BFGS: 106 15:16:37 -172.480231 0.000013 BFGS: 107 15:16:37 -172.480231 0.000008 BFGS: 108 15:16:37 -172.480231 0.000004 BFGS: 109 15:16:37 -172.480231 0.000002 BFGS: 110 15:16:37 -172.480231 0.000002 BFGS: 111 15:16:37 -172.480231 0.000002 BFGS: 112 15:16:37 -172.480231 0.000001 BFGS: 113 15:16:37 -172.480231 0.000002 BFGS: 114 15:16:38 -172.480231 0.000001 BFGS: 115 15:16:38 -172.480231 0.000001 BFGS: 116 15:16:38 -172.480231 0.000001 BFGS: 117 15:16:38 -172.480231 0.000000 BFGS: 118 15:16:38 -172.480231 0.000000 BFGS: 119 15:16:38 -172.480231 0.000000 BFGS: 120 15:16:38 -172.480231 0.000000 BFGS: 121 15:16:38 -172.480231 0.000000 BFGS: 122 15:16:38 -172.480231 0.000000 BFGS: 123 15:16:38 -172.480231 0.000000 BFGS: 124 15:16:38 -172.480231 0.000000 BFGS: 125 15:16:38 -172.480231 0.000000 BFGS: 126 15:16:38 -172.480231 0.000000 BFGS: 127 15:16:38 -172.480231 0.000000 BFGS: 128 15:16:38 -172.480231 0.000000 BFGS: 129 15:16:38 -172.480231 0.000000 BFGS: 130 15:16:38 -172.480231 0.000000 BFGS: 131 15:16:38 -172.480231 0.000000 BFGS: 132 15:16:38 -172.480231 0.000000 BFGS: 133 15:16:38 -172.480231 0.000000 BFGS: 134 15:16:38 -172.480231 0.000000 BFGS: 135 15:16:38 -172.480231 0.000000 BFGS: 136 15:16:38 -172.480231 0.000000 BFGS: 137 15:16:38 -172.480231 0.000000 BFGS: 138 15:16:38 -172.480231 0.000000 BFGS: 139 15:16:38 -172.480231 0.000000 BFGS: 140 15:16:38 -172.480231 0.000000 BFGS: 141 15:16:39 -172.480231 0.000000 BFGS: 142 15:16:39 -172.480231 0.000000 BFGS: 143 15:16:39 -172.480231 0.000000 BFGS: 144 15:16:39 -172.480231 0.000000 BFGS: 145 15:16:39 -172.480231 0.000000 BFGS: 146 15:16:39 -172.480231 0.000000 BFGS: 147 15:16:39 -172.480231 0.000000 BFGS: 148 15:16:39 -172.480231 0.000000 BFGS: 149 15:16:39 -172.480231 0.000000 BFGS: 150 15:16:39 -172.480231 0.000000 BFGS: 151 15:16:39 -172.480231 0.000000 BFGS: 152 15:16:39 -172.480231 0.000000 BFGS: 153 15:16:39 -172.480231 0.000000 BFGS: 154 15:16:39 -172.480231 0.000000 BFGS: 155 15:16:39 -172.480231 0.000000 BFGS: 156 15:16:39 -172.480231 0.000000 BFGS: 157 15:16:39 -172.480231 0.000000 BFGS: 158 15:16:39 -172.480231 0.000000 BFGS: 159 15:16:39 -172.480231 0.000000 BFGS: 160 15:16:39 -172.480231 0.000000 BFGS: 161 15:16:39 -172.480231 0.000000 BFGS: 162 15:16:39 -172.480231 0.000000 BFGS: 163 15:16:40 -172.480231 0.000000 BFGS: 164 15:16:40 -172.480231 0.000000 BFGS: 165 15:16:40 -172.480231 0.000000 BFGS: 166 15:16:40 -172.480231 0.000000 BFGS: 167 15:16:40 -172.480231 0.000000 BFGS: 168 15:16:40 -172.480231 0.000000 BFGS: 169 15:16:40 -172.480231 0.000000 BFGS: 170 15:16:40 -172.480231 0.000000 BFGS: 171 15:16:40 -172.480231 0.000000 BFGS: 172 15:16:40 -172.480231 0.000000 BFGS: 173 15:16:40 -172.480231 0.000000 BFGS: 174 15:16:40 -172.480231 0.000000 BFGS: 175 15:16:40 -172.480231 0.000000 BFGS: 176 15:16:40 -172.480231 0.000000 BFGS: 177 15:16:40 -172.480231 0.000000 BFGS: 178 15:16:40 -172.480231 0.000000 BFGS: 179 15:16:40 -172.480231 0.000000 BFGS: 180 15:16:40 -172.480231 0.000000 BFGS: 181 15:16:40 -172.480231 0.000000 BFGS: 182 15:16:40 -172.480231 0.000000 BFGS: 183 15:16:40 -172.480231 0.000000 BFGS: 184 15:16:40 -172.480231 0.000000 BFGS: 185 15:16:40 -172.480231 0.000000 BFGS: 186 15:16:40 -172.480231 0.000000 BFGS: 187 15:16:40 -172.480231 0.000000 BFGS: 188 15:16:40 -172.480231 0.000000 BFGS: 189 15:16:40 -172.480231 0.000000 BFGS: 190 15:16:40 -172.480231 0.000000 BFGS: 191 15:16:40 -172.480231 0.000000 BFGS: 192 15:16:40 -172.480231 0.000000 BFGS: 193 15:16:40 -172.480231 0.000000 BFGS: 194 15:16:40 -172.480231 0.000000 BFGS: 195 15:16:40 -172.480231 0.000000 BFGS: 196 15:16:40 -172.480231 0.000000 BFGS: 197 15:16:40 -172.480231 0.000000 Minimization converged after 197 steps. Maximum force component: 9.689757218822592e-09 eV/Angstrom Maximum stress component: 7.998010524379242e-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 = [[5.61952075e-31 1.07231249e-30 8.48215357e-01] [3.16302046e-32 1.48932290e-32 9.82153573e-02] [2.22329150e-31 2.38291665e-31 7.41072500e-01] [1.38421076e-31 4.46796871e-32 2.05358214e-01] [2.26319779e-31 2.97864581e-31 6.69643929e-01] [1.60760919e-31 8.93593742e-32 3.12501072e-01] [2.19407807e-31 3.87223955e-31 5.62501072e-01] [2.24787479e-31 1.78718748e-31 3.83929643e-01] [4.34824985e-31 7.14874994e-31 9.55358214e-01] [1.34502076e-31 1.78718748e-31 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] [5.01166616e-31 3.57437497e-31 8.21429643e-01] [8.82900885e-32 0.00000000e+00 6.42858214e-01] [4.88268701e-31 3.57437497e-31 7.14286786e-01] [4.82426015e-31 6.55302078e-31 5.35715357e-01] [3.52956350e-32 3.35097653e-32 7.14296430e-02] [1.65820834e-31 3.57437497e-31 4.64286786e-01] [1.03949468e-31 5.95729162e-32 1.78572500e-01] [5.44137503e-31 1.19145832e-30 9.28572500e-01] [1.65517698e-31 2.08505207e-31 2.85715357e-01] [3.55761940e-31 2.08505207e-31 3.57143929e-01] [3.33333333e-01 6.66666667e-01 1.07159653e-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([[3.8226184424696856, -3.303990062586942e-18, 1.691226026656664e-17], [-1.9113092212348428, 3.310484680153652, 4.229317867704743e-17], [3.872584199064955e-16, 1.3416338158062724e-15, 87.39233687695874]]) forces = [[ 4.29378616e-26 1.48755674e-25 9.68975722e-09] [ 2.20996421e-27 7.65628987e-27 4.98721078e-10] [-1.02428944e-26 -3.54902527e-26 -2.31173365e-09] [-6.39061348e-27 -2.21399012e-26 -1.44216528e-09] [ 2.14458446e-26 7.43326790e-26 4.84148346e-09] [ 3.23062356e-26 1.11923036e-25 7.29052559e-09] [-3.10552383e-26 -1.07589030e-25 -7.00821392e-09] [-1.59067920e-26 -5.51081370e-26 -3.58967463e-09] [ 1.68088690e-26 5.82333292e-26 3.79324572e-09] [ 1.51123242e-26 5.23557506e-26 3.41038765e-09] [-1.59353088e-26 -5.52069316e-26 -3.59610999e-09] [-2.56342380e-26 -8.88082965e-26 -5.78486057e-09] [-6.42468013e-28 -2.22579231e-27 -1.44985307e-10] [-1.46267158e-26 -5.06733891e-26 -3.30080074e-09] [-6.19292671e-27 -2.14550271e-26 -1.39755344e-09] [-4.29149691e-26 -1.48676364e-25 -9.68459107e-09] [ 5.48819774e-27 1.90309468e-26 1.23942509e-09] [-2.05912956e-27 -7.13373216e-27 -4.64682327e-10] [-1.12548059e-26 -3.89916071e-26 -2.53986417e-09] [ 1.57946192e-27 5.48065781e-27 3.56889739e-10] [ 3.50638424e-26 1.21476601e-25 7.91283280e-09] [ 3.86938168e-27 1.34052432e-26 8.73200658e-10] [ 4.16854028e-27 1.44416604e-26 9.40711571e-10] [-9.45822982e-28 -3.27674760e-27 -2.13443211e-10] [-2.30497088e-26 -7.98456425e-26 -5.20115799e-09] [-2.49521475e-26 -8.64452342e-26 -5.63093367e-09] [ 3.16610011e-26 1.09687660e-25 7.14491598e-09] [ 7.14510529e-27 2.47537933e-26 1.61243091e-09] [ 3.64815453e-26 1.26388149e-25 8.23276482e-09] [ 2.18926194e-26 7.58456807e-26 4.94049211e-09] [-1.14342390e-26 -3.95958310e-26 -2.57944937e-09] [-1.85752439e-26 -6.43528303e-26 -4.19186231e-09] [ 4.39294675e-27 1.52103976e-26 9.90899550e-10] [ 1.40721141e-26 4.87520044e-26 3.17564416e-09] [ 1.12851175e-26 3.91053256e-26 2.54715825e-09] [-2.12489687e-28 -7.36157910e-28 -4.79523990e-11] [ 1.59134453e-26 5.51398928e-26 3.59162976e-09] [-6.60313867e-27 -2.28935935e-26 -1.49103303e-09] [-8.91076243e-27 -3.08708077e-26 -2.01088553e-09] [-1.56820048e-26 -5.43467865e-26 -3.53985440e-09] [-5.50326509e-27 -1.90657353e-26 -1.24191799e-09] [-7.82230301e-27 -2.70999046e-26 -1.76525365e-09] [-2.08876096e-26 -7.23638839e-26 -4.71369225e-09] [-3.05339360e-26 -1.05783009e-25 -6.89057199e-09] [-6.11385216e-27 -2.11810780e-26 -1.37970874e-09] [ 1.54714429e-26 5.35998958e-26 3.49142970e-09] [ 2.88931456e-27 1.00098588e-26 6.52029597e-10] [ 1.43420788e-26 4.96872810e-26 3.23656690e-09] [-8.15105171e-27 -2.82388350e-26 -1.83944214e-09] [ 8.32568269e-27 2.88438336e-26 1.87885099e-09] [-1.95514143e-26 -6.77390674e-26 -4.41238082e-09] [ 1.05684137e-26 3.66136421e-26 2.38496653e-09] [-5.93959203e-27 -2.05773641e-26 -1.34038358e-09] [ 9.72693462e-27 3.36983878e-26 2.19507054e-09] [ 2.30465714e-26 7.98434792e-26 5.20090367e-09] [-1.04922337e-26 -3.63497210e-26 -2.36777504e-09]] stress = [-7.99801052e-12 -7.99801052e-12 -4.45464479e-12 4.14697597e-27 -6.79667449e-27 9.68215813e-28] energy per atom = -3.0800041305458814 =============================================== ==== 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 15:16:45 -172.375162 0.208012 BFGS: 1 15:16:45 -172.377141 0.205271 BFGS: 2 15:16:45 -172.400646 0.184096 BFGS: 3 15:16:46 -172.416626 0.300583 BFGS: 4 15:16:46 -172.431492 0.345720 BFGS: 5 15:16:46 -172.446003 0.336253 BFGS: 6 15:16:46 -172.459215 0.283930 BFGS: 7 15:16:46 -172.469630 0.195144 BFGS: 8 15:16:46 -172.475546 0.090594 BFGS: 9 15:16:46 -172.476906 0.078320 BFGS: 10 15:16:46 -172.478972 0.072670 BFGS: 11 15:16:46 -172.479625 0.056227 BFGS: 12 15:16:46 -172.479977 0.027778 BFGS: 13 15:16:47 -172.480082 0.013622 BFGS: 14 15:16:47 -172.480122 0.010846 BFGS: 15 15:16:47 -172.480148 0.008647 BFGS: 16 15:16:47 -172.480174 0.007553 BFGS: 17 15:16:47 -172.480192 0.006717 BFGS: 18 15:16:47 -172.480203 0.004303 BFGS: 19 15:16:47 -172.480207 0.002545 BFGS: 20 15:16:47 -172.480208 0.002078 BFGS: 21 15:16:47 -172.480209 0.002168 BFGS: 22 15:16:47 -172.480210 0.001985 BFGS: 23 15:16:48 -172.480212 0.001849 BFGS: 24 15:16:48 -172.480212 0.001741 BFGS: 25 15:16:48 -172.480213 0.001619 BFGS: 26 15:16:48 -172.480213 0.001491 BFGS: 27 15:16:49 -172.480214 0.001380 BFGS: 28 15:16:49 -172.480214 0.001317 BFGS: 29 15:16:49 -172.480215 0.001339 BFGS: 30 15:16:50 -172.480215 0.001418 BFGS: 31 15:16:50 -172.480216 0.001486 BFGS: 32 15:16:50 -172.480216 0.001510 BFGS: 33 15:16:50 -172.480217 0.001560 BFGS: 34 15:16:50 -172.480218 0.001993 BFGS: 35 15:16:50 -172.480219 0.002161 BFGS: 36 15:16:50 -172.480220 0.002044 BFGS: 37 15:16:50 -172.480221 0.002179 BFGS: 38 15:16:50 -172.480222 0.002398 BFGS: 39 15:16:51 -172.480223 0.002244 BFGS: 40 15:16:51 -172.480225 0.002387 BFGS: 41 15:16:51 -172.480227 0.002332 BFGS: 42 15:16:51 -172.480228 0.001744 BFGS: 43 15:16:51 -172.480229 0.001525 BFGS: 44 15:16:52 -172.480229 0.001147 BFGS: 45 15:16:52 -172.480230 0.001469 BFGS: 46 15:16:52 -172.480230 0.001734 BFGS: 47 15:16:52 -172.480230 0.001545 BFGS: 48 15:16:52 -172.480231 0.000992 BFGS: 49 15:16:53 -172.480231 0.000582 BFGS: 50 15:16:53 -172.480231 0.000539 BFGS: 51 15:16:53 -172.480231 0.000614 BFGS: 52 15:16:53 -172.480231 0.000578 BFGS: 53 15:16:53 -172.480231 0.000374 BFGS: 54 15:16:53 -172.480231 0.000221 BFGS: 55 15:16:54 -172.480231 0.000194 BFGS: 56 15:16:54 -172.480231 0.000164 BFGS: 57 15:16:54 -172.480231 0.000186 BFGS: 58 15:16:54 -172.480231 0.000187 BFGS: 59 15:16:54 -172.480231 0.000182 BFGS: 60 15:16:54 -172.480231 0.000139 BFGS: 61 15:16:55 -172.480231 0.000122 BFGS: 62 15:16:55 -172.480231 0.000146 BFGS: 63 15:16:55 -172.480231 0.000166 BFGS: 64 15:16:55 -172.480231 0.000192 BFGS: 65 15:16:55 -172.480231 0.000166 BFGS: 66 15:16:55 -172.480231 0.000095 BFGS: 67 15:16:55 -172.480231 0.000100 BFGS: 68 15:16:56 -172.480231 0.000104 BFGS: 69 15:16:56 -172.480231 0.000082 BFGS: 70 15:16:56 -172.480231 0.000076 BFGS: 71 15:16:56 -172.480231 0.000058 BFGS: 72 15:16:57 -172.480231 0.000038 BFGS: 73 15:16:57 -172.480231 0.000026 BFGS: 74 15:16:57 -172.480231 0.000026 BFGS: 75 15:16:57 -172.480231 0.000035 BFGS: 76 15:16:57 -172.480231 0.000042 BFGS: 77 15:16:57 -172.480231 0.000047 BFGS: 78 15:16:57 -172.480231 0.000052 BFGS: 79 15:16:57 -172.480231 0.000043 BFGS: 80 15:16:57 -172.480231 0.000023 BFGS: 81 15:16:58 -172.480231 0.000017 BFGS: 82 15:16:58 -172.480231 0.000014 BFGS: 83 15:16:58 -172.480231 0.000016 BFGS: 84 15:16:58 -172.480231 0.000020 BFGS: 85 15:16:58 -172.480231 0.000025 BFGS: 86 15:16:58 -172.480231 0.000034 BFGS: 87 15:16:58 -172.480231 0.000036 BFGS: 88 15:16:59 -172.480231 0.000031 BFGS: 89 15:16:59 -172.480231 0.000040 BFGS: 90 15:16:59 -172.480231 0.000044 BFGS: 91 15:16:59 -172.480231 0.000033 BFGS: 92 15:16:59 -172.480231 0.000017 BFGS: 93 15:16:59 -172.480231 0.000010 BFGS: 94 15:16:59 -172.480231 0.000012 BFGS: 95 15:17:00 -172.480231 0.000010 BFGS: 96 15:17:00 -172.480231 0.000009 BFGS: 97 15:17:00 -172.480231 0.000013 BFGS: 98 15:17:00 -172.480231 0.000014 BFGS: 99 15:17:00 -172.480231 0.000012 BFGS: 100 15:17:00 -172.480231 0.000014 BFGS: 101 15:17:00 -172.480231 0.000020 BFGS: 102 15:17:01 -172.480231 0.000025 BFGS: 103 15:17:01 -172.480231 0.000027 BFGS: 104 15:17:01 -172.480231 0.000030 BFGS: 105 15:17:01 -172.480231 0.000025 BFGS: 106 15:17:01 -172.480231 0.000021 BFGS: 107 15:17:01 -172.480231 0.000026 BFGS: 108 15:17:01 -172.480231 0.000024 BFGS: 109 15:17:01 -172.480231 0.000020 BFGS: 110 15:17:02 -172.480231 0.000012 BFGS: 111 15:17:02 -172.480231 0.000006 BFGS: 112 15:17:02 -172.480231 0.000003 BFGS: 113 15:17:02 -172.480231 0.000002 BFGS: 114 15:17:02 -172.480231 0.000002 BFGS: 115 15:17:02 -172.480231 0.000002 BFGS: 116 15:17:02 -172.480231 0.000002 BFGS: 117 15:17:02 -172.480231 0.000001 BFGS: 118 15:17:02 -172.480231 0.000001 BFGS: 119 15:17:02 -172.480231 0.000001 BFGS: 120 15:17:03 -172.480231 0.000001 BFGS: 121 15:17:03 -172.480231 0.000000 BFGS: 122 15:17:03 -172.480231 0.000000 BFGS: 123 15:17:03 -172.480231 0.000000 BFGS: 124 15:17:03 -172.480231 0.000000 BFGS: 125 15:17:03 -172.480231 0.000000 BFGS: 126 15:17:03 -172.480231 0.000000 BFGS: 127 15:17:03 -172.480231 0.000000 BFGS: 128 15:17:03 -172.480231 0.000000 BFGS: 129 15:17:04 -172.480231 0.000000 BFGS: 130 15:17:04 -172.480231 0.000000 BFGS: 131 15:17:04 -172.480231 0.000000 BFGS: 132 15:17:04 -172.480231 0.000000 BFGS: 133 15:17:04 -172.480231 0.000000 BFGS: 134 15:17:04 -172.480231 0.000000 BFGS: 135 15:17:04 -172.480231 0.000000 BFGS: 136 15:17:05 -172.480231 0.000000 BFGS: 137 15:17:05 -172.480231 0.000000 BFGS: 138 15:17:05 -172.480231 0.000000 BFGS: 139 15:17:06 -172.480231 0.000000 BFGS: 140 15:17:06 -172.480231 0.000000 BFGS: 141 15:17:07 -172.480231 0.000000 BFGS: 142 15:17:07 -172.480231 0.000000 BFGS: 143 15:17:07 -172.480231 0.000000 BFGS: 144 15:17:08 -172.480231 0.000000 BFGS: 145 15:17:08 -172.480231 0.000000 BFGS: 146 15:17:08 -172.480231 0.000000 BFGS: 147 15:17:08 -172.480231 0.000000 BFGS: 148 15:17:09 -172.480231 0.000000 BFGS: 149 15:17:09 -172.480231 0.000000 BFGS: 150 15:17:10 -172.480231 0.000000 BFGS: 151 15:17:10 -172.480231 0.000000 BFGS: 152 15:17:10 -172.480231 0.000000 BFGS: 153 15:17:10 -172.480231 0.000000 BFGS: 154 15:17:11 -172.480231 0.000000 BFGS: 155 15:17:11 -172.480231 0.000000 BFGS: 156 15:17:11 -172.480231 0.000000 BFGS: 157 15:17:11 -172.480231 0.000000 BFGS: 158 15:17:11 -172.480231 0.000000 BFGS: 159 15:17:11 -172.480231 0.000000 BFGS: 160 15:17:12 -172.480231 0.000000 BFGS: 161 15:17:12 -172.480231 0.000000 BFGS: 162 15:17:12 -172.480231 0.000000 BFGS: 163 15:17:13 -172.480231 0.000000 BFGS: 164 15:17:13 -172.480231 0.000000 BFGS: 165 15:17:13 -172.480231 0.000000 BFGS: 166 15:17:14 -172.480231 0.000000 BFGS: 167 15:17:14 -172.480231 0.000000 BFGS: 168 15:17:15 -172.480231 0.000000 BFGS: 169 15:17:15 -172.480231 0.000000 BFGS: 170 15:17:16 -172.480231 0.000000 BFGS: 171 15:17:16 -172.480231 0.000000 BFGS: 172 15:17:17 -172.480231 0.000000 BFGS: 173 15:17:17 -172.480231 0.000000 BFGS: 174 15:17:17 -172.480231 0.000000 BFGS: 175 15:17:17 -172.480231 0.000000 BFGS: 176 15:17:18 -172.480231 0.000000 BFGS: 177 15:17:18 -172.480231 0.000000 BFGS: 178 15:17:18 -172.480231 0.000000 BFGS: 179 15:17:19 -172.480231 0.000000 BFGS: 180 15:17:19 -172.480231 0.000000 BFGS: 181 15:17:19 -172.480231 0.000000 BFGS: 182 15:17:19 -172.480231 0.000000 BFGS: 183 15:17:20 -172.480231 0.000000 BFGS: 184 15:17:20 -172.480231 0.000000 BFGS: 185 15:17:20 -172.480231 0.000000 BFGS: 186 15:17:20 -172.480231 0.000000 BFGS: 187 15:17:20 -172.480231 0.000000 BFGS: 188 15:17:20 -172.480231 0.000000 BFGS: 189 15:17:21 -172.480231 0.000000 BFGS: 190 15:17:21 -172.480231 0.000000 BFGS: 191 15:17:21 -172.480231 0.000000 BFGS: 192 15:17:22 -172.480231 0.000000 BFGS: 193 15:17:23 -172.480231 0.000000 BFGS: 194 15:17:23 -172.480231 0.000000 BFGS: 195 15:17:24 -172.480231 0.000000 BFGS: 196 15:17:24 -172.480231 0.000000 Minimization converged after 196 steps. Maximum force component: 9.658263598610883e-09 eV/Angstrom Maximum stress component: 1.5513661584115486e-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 8.14473463e-34 3.12501071e-01] [0.00000000e+00 0.00000000e+00 5.98215357e-01] [0.00000000e+00 0.00000000e+00 6.69643928e-01] [0.00000000e+00 0.00000000e+00 4.91072500e-01] [1.46582839e-33 2.32706704e-33 7.76786786e-01] [9.34444114e-34 1.16353352e-33 4.19643928e-01] [0.00000000e+00 0.00000000e+00 8.83929643e-01] [1.50423978e-33 1.39624022e-33 9.91072500e-01] [0.00000000e+00 0.00000000e+00 2.05358214e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 2.85715357e-01] [0.00000000e+00 0.00000000e+00 4.64286786e-01] [0.00000000e+00 0.00000000e+00 5.71429643e-01] [0.00000000e+00 0.00000000e+00 7.14296427e-02] [0.00000000e+00 0.00000000e+00 3.92858214e-01] [0.00000000e+00 0.00000000e+00 6.42858214e-01] [0.00000000e+00 0.00000000e+00 1.78572500e-01] [3.36589341e-33 5.11954748e-33 9.64286786e-01] [1.46582839e-33 2.32706704e-33 7.50001071e-01] [0.00000000e+00 1.16353352e-33 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([[3.82261844244616, -2.378537411515772e-18, 1.1227527286188696e-19], [-1.91130922122308, 3.310484680133278, 2.2455054572377382e-19], [2.566853622053287e-18, 7.409868148314159e-18, 87.39233687677604]]) forces = [[ 1.51758683e-28 4.53178317e-28 5.30373954e-09] [-5.20801561e-29 -1.50342461e-28 -1.77314612e-09] [ 6.79914482e-30 4.53870479e-30 9.45967610e-11] [ 9.77234022e-29 2.82103163e-28 3.32713810e-09] [-3.73097538e-29 -1.07703982e-28 -1.27026588e-09] [-2.41023213e-28 -6.80685348e-28 -8.06910238e-09] [ 1.03720494e-28 2.99415276e-28 3.53131799e-09] [-2.08846311e-28 -6.02887369e-28 -7.11048226e-09] [-2.84049060e-28 -8.04890269e-28 -9.53398113e-09] [ 1.02971590e-28 2.97253376e-28 3.50582043e-09] [-3.55051510e-29 -1.02494542e-28 -1.20882550e-09] [ 2.74591306e-28 7.77588088e-28 9.21197790e-09] [-6.96443529e-29 -2.01045929e-28 -2.37114524e-09] [-4.26309558e-29 -1.07976233e-28 -1.31454389e-09] [ 2.41085331e-29 5.45066047e-29 6.83920546e-10] [ 8.24103128e-29 2.37898081e-28 2.80578127e-09] [-1.08741125e-28 -2.98819853e-28 -3.56536260e-09] [ 6.62688121e-29 1.91301582e-28 2.25621995e-09] [ 1.89176500e-28 5.46105516e-28 6.44079439e-09] [-4.73906682e-29 -1.36805075e-28 -1.61348555e-09] [-6.19134240e-29 -1.78728660e-28 -2.10793431e-09] [ 1.74917496e-28 5.04943317e-28 5.95532546e-09] [-1.95877332e-28 -5.65449152e-28 -6.66893415e-09] [ 9.01358458e-29 2.60199774e-28 3.06880849e-09] [-1.30562052e-28 -3.76900180e-28 -4.44517863e-09] [-1.58508569e-29 -4.57574825e-29 -5.39665922e-10] [-1.29217639e-28 -3.73019192e-28 -4.39940607e-09] [ 1.99916299e-28 5.92197380e-28 6.94333696e-09] [ 2.07733967e-28 5.99676308e-28 7.07261086e-09] [ 9.64069798e-29 2.78302979e-28 3.28231855e-09] [-4.49560295e-29 -1.29776879e-28 -1.53059467e-09] [ 8.14708086e-30 2.35185966e-29 2.77379446e-10] [-1.14031151e-28 -3.29179578e-28 -3.88235958e-09] [-2.07118097e-29 -5.97898446e-29 -7.05164267e-10] [-2.83678750e-28 -8.18910014e-28 -9.65826360e-09] [-1.26260973e-28 -3.64484035e-28 -4.29874202e-09] [-1.26216840e-29 -3.45495712e-29 -4.12612666e-10] [ 1.08680962e-29 3.32595833e-29 3.87131723e-10] [ 4.72024990e-29 1.21173142e-28 1.47018885e-09] [-5.24724514e-29 -1.51474920e-28 -1.78650240e-09] [ 1.00629961e-28 2.90493676e-28 3.42609621e-09] [-7.63305779e-29 -2.35436134e-28 -2.73567789e-09] [ 1.98374054e-28 5.87745302e-28 6.89082895e-09] [ 4.79864738e-29 1.38525018e-28 1.63377064e-09] [-1.35860931e-28 -4.07285461e-28 -4.76247701e-09] [-2.23637517e-28 -6.30497168e-28 -7.47718060e-09] [ 2.03879581e-28 5.73460919e-28 6.80449237e-09] [-1.44429437e-28 -4.16931873e-28 -4.91731431e-09] [ 3.12461842e-29 9.01999642e-29 1.06382266e-09] [ 1.35618917e-28 3.91498090e-28 4.61734707e-09] [-3.52244595e-29 -8.65955203e-29 -1.06237874e-09] [-1.67115607e-28 -4.82421205e-28 -5.68969860e-09] [ 9.82383558e-29 2.68500970e-28 3.20778026e-09] [ 2.26847316e-28 6.54851795e-28 7.72335317e-09] [-8.12979049e-29 -2.34686836e-28 -2.76790769e-09] [ 1.92546926e-28 5.70923833e-28 6.69243574e-09]] stress = [-1.55136616e-11 -1.55136616e-11 -1.05471053e-11 3.24485642e-25 1.12405124e-25 1.41788027e-27] energy per atom = -3.0800041305458796 =============================================== ==== 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 15:17:37 -172.380816 0.200210 BFGS: 1 15:17:38 -172.382608 0.198261 BFGS: 2 15:17:38 -172.407493 0.166001 BFGS: 3 15:17:39 -172.425418 0.217236 BFGS: 4 15:17:39 -172.440013 0.273663 BFGS: 5 15:17:39 -172.452538 0.292797 BFGS: 6 15:17:39 -172.463161 0.277320 BFGS: 7 15:17:39 -172.471495 0.226374 BFGS: 8 15:17:39 -172.476676 0.136121 BFGS: 9 15:17:39 -172.478100 0.090186 BFGS: 10 15:17:40 -172.479525 0.060375 BFGS: 11 15:17:40 -172.479903 0.046902 BFGS: 12 15:17:40 -172.480111 0.021846 BFGS: 13 15:17:40 -172.480181 0.008257 BFGS: 14 15:17:40 -172.480200 0.008564 BFGS: 15 15:17:41 -172.480206 0.006431 BFGS: 16 15:17:41 -172.480212 0.004276 BFGS: 17 15:17:41 -172.480217 0.003856 BFGS: 18 15:17:41 -172.480220 0.003624 BFGS: 19 15:17:41 -172.480222 0.002229 BFGS: 20 15:17:41 -172.480222 0.001551 BFGS: 21 15:17:41 -172.480223 0.001383 BFGS: 22 15:17:42 -172.480223 0.001257 BFGS: 23 15:17:42 -172.480224 0.001233 BFGS: 24 15:17:42 -172.480224 0.001073 BFGS: 25 15:17:43 -172.480224 0.000994 BFGS: 26 15:17:43 -172.480225 0.000913 BFGS: 27 15:17:43 -172.480225 0.000847 BFGS: 28 15:17:43 -172.480225 0.000944 BFGS: 29 15:17:44 -172.480225 0.001100 BFGS: 30 15:17:44 -172.480225 0.000967 BFGS: 31 15:17:45 -172.480226 0.000886 BFGS: 32 15:17:45 -172.480226 0.000900 BFGS: 33 15:17:46 -172.480226 0.000874 BFGS: 34 15:17:46 -172.480226 0.001436 BFGS: 35 15:17:46 -172.480227 0.001768 BFGS: 36 15:17:46 -172.480227 0.001565 BFGS: 37 15:17:46 -172.480227 0.001247 BFGS: 38 15:17:46 -172.480228 0.001277 BFGS: 39 15:17:47 -172.480228 0.001125 BFGS: 40 15:17:47 -172.480229 0.001479 BFGS: 41 15:17:47 -172.480229 0.001691 BFGS: 42 15:17:47 -172.480229 0.001355 BFGS: 43 15:17:47 -172.480230 0.000860 BFGS: 44 15:17:48 -172.480230 0.000762 BFGS: 45 15:17:48 -172.480230 0.000720 BFGS: 46 15:17:48 -172.480230 0.001034 BFGS: 47 15:17:48 -172.480230 0.001114 BFGS: 48 15:17:48 -172.480231 0.000869 BFGS: 49 15:17:49 -172.480231 0.000573 BFGS: 50 15:17:49 -172.480231 0.000504 BFGS: 51 15:17:50 -172.480231 0.000605 BFGS: 52 15:17:50 -172.480231 0.000564 BFGS: 53 15:17:50 -172.480231 0.000628 BFGS: 54 15:17:51 -172.480231 0.000485 BFGS: 55 15:17:51 -172.480231 0.000368 BFGS: 56 15:17:52 -172.480231 0.000364 BFGS: 57 15:17:52 -172.480231 0.000306 BFGS: 58 15:17:53 -172.480231 0.000475 BFGS: 59 15:17:53 -172.480231 0.000527 BFGS: 60 15:17:54 -172.480231 0.000407 BFGS: 61 15:17:54 -172.480231 0.000210 BFGS: 62 15:17:55 -172.480231 0.000206 BFGS: 63 15:17:55 -172.480231 0.000242 BFGS: 64 15:17:56 -172.480231 0.000217 BFGS: 65 15:17:56 -172.480231 0.000186 BFGS: 66 15:17:56 -172.480231 0.000133 BFGS: 67 15:17:56 -172.480231 0.000109 BFGS: 68 15:17:57 -172.480231 0.000124 BFGS: 69 15:17:57 -172.480231 0.000106 BFGS: 70 15:17:57 -172.480231 0.000078 BFGS: 71 15:17:57 -172.480231 0.000085 BFGS: 72 15:17:58 -172.480231 0.000080 BFGS: 73 15:17:58 -172.480231 0.000074 BFGS: 74 15:17:58 -172.480231 0.000055 BFGS: 75 15:17:58 -172.480231 0.000064 BFGS: 76 15:17:59 -172.480231 0.000066 BFGS: 77 15:17:59 -172.480231 0.000052 BFGS: 78 15:17:59 -172.480231 0.000049 BFGS: 79 15:17:59 -172.480231 0.000046 BFGS: 80 15:17:59 -172.480231 0.000048 BFGS: 81 15:17:59 -172.480231 0.000055 BFGS: 82 15:18:00 -172.480231 0.000048 BFGS: 83 15:18:00 -172.480231 0.000025 BFGS: 84 15:18:00 -172.480231 0.000021 BFGS: 85 15:18:00 -172.480231 0.000019 BFGS: 86 15:18:00 -172.480231 0.000022 BFGS: 87 15:18:00 -172.480231 0.000029 BFGS: 88 15:18:00 -172.480231 0.000040 BFGS: 89 15:18:01 -172.480231 0.000053 BFGS: 90 15:18:01 -172.480231 0.000054 BFGS: 91 15:18:01 -172.480231 0.000036 BFGS: 92 15:18:01 -172.480231 0.000015 BFGS: 93 15:18:01 -172.480231 0.000005 BFGS: 94 15:18:02 -172.480231 0.000004 BFGS: 95 15:18:02 -172.480231 0.000003 BFGS: 96 15:18:02 -172.480231 0.000004 BFGS: 97 15:18:02 -172.480231 0.000006 BFGS: 98 15:18:02 -172.480231 0.000009 BFGS: 99 15:18:02 -172.480231 0.000014 BFGS: 100 15:18:02 -172.480231 0.000019 BFGS: 101 15:18:02 -172.480231 0.000022 BFGS: 102 15:18:03 -172.480231 0.000019 BFGS: 103 15:18:03 -172.480231 0.000015 BFGS: 104 15:18:03 -172.480231 0.000011 BFGS: 105 15:18:03 -172.480231 0.000012 BFGS: 106 15:18:03 -172.480231 0.000014 BFGS: 107 15:18:03 -172.480231 0.000010 BFGS: 108 15:18:03 -172.480231 0.000005 BFGS: 109 15:18:03 -172.480231 0.000002 BFGS: 110 15:18:03 -172.480231 0.000002 BFGS: 111 15:18:03 -172.480231 0.000002 BFGS: 112 15:18:04 -172.480231 0.000002 BFGS: 113 15:18:04 -172.480231 0.000001 BFGS: 114 15:18:04 -172.480231 0.000001 BFGS: 115 15:18:04 -172.480231 0.000001 BFGS: 116 15:18:04 -172.480231 0.000001 BFGS: 117 15:18:04 -172.480231 0.000001 BFGS: 118 15:18:05 -172.480231 0.000001 BFGS: 119 15:18:05 -172.480231 0.000000 BFGS: 120 15:18:05 -172.480231 0.000000 BFGS: 121 15:18:05 -172.480231 0.000000 BFGS: 122 15:18:05 -172.480231 0.000000 BFGS: 123 15:18:06 -172.480231 0.000000 BFGS: 124 15:18:06 -172.480231 0.000000 BFGS: 125 15:18:06 -172.480231 0.000000 BFGS: 126 15:18:06 -172.480231 0.000000 BFGS: 127 15:18:06 -172.480231 0.000000 BFGS: 128 15:18:06 -172.480231 0.000000 BFGS: 129 15:18:06 -172.480231 0.000000 BFGS: 130 15:18:07 -172.480231 0.000000 BFGS: 131 15:18:07 -172.480231 0.000000 BFGS: 132 15:18:07 -172.480231 0.000000 BFGS: 133 15:18:07 -172.480231 0.000000 BFGS: 134 15:18:07 -172.480231 0.000000 BFGS: 135 15:18:07 -172.480231 0.000000 BFGS: 136 15:18:08 -172.480231 0.000000 BFGS: 137 15:18:08 -172.480231 0.000000 BFGS: 138 15:18:08 -172.480231 0.000000 BFGS: 139 15:18:08 -172.480231 0.000000 BFGS: 140 15:18:08 -172.480231 0.000000 BFGS: 141 15:18:09 -172.480231 0.000000 BFGS: 142 15:18:09 -172.480231 0.000000 BFGS: 143 15:18:09 -172.480231 0.000000 BFGS: 144 15:18:09 -172.480231 0.000000 BFGS: 145 15:18:09 -172.480231 0.000000 BFGS: 146 15:18:10 -172.480231 0.000000 BFGS: 147 15:18:11 -172.480231 0.000000 BFGS: 148 15:18:11 -172.480231 0.000000 BFGS: 149 15:18:11 -172.480231 0.000000 BFGS: 150 15:18:11 -172.480231 0.000000 BFGS: 151 15:18:11 -172.480231 0.000000 BFGS: 152 15:18:12 -172.480231 0.000000 BFGS: 153 15:18:13 -172.480231 0.000000 BFGS: 154 15:18:14 -172.480231 0.000000 BFGS: 155 15:18:15 -172.480231 0.000000 BFGS: 156 15:18:17 -172.480231 0.000000 BFGS: 157 15:18:17 -172.480231 0.000000 BFGS: 158 15:18:17 -172.480231 0.000000 BFGS: 159 15:18:17 -172.480231 0.000000 BFGS: 160 15:18:18 -172.480231 0.000000 BFGS: 161 15:18:18 -172.480231 0.000000 BFGS: 162 15:18:19 -172.480231 0.000000 BFGS: 163 15:18:19 -172.480231 0.000000 BFGS: 164 15:18:19 -172.480231 0.000000 BFGS: 165 15:18:20 -172.480231 0.000000 BFGS: 166 15:18:22 -172.480231 0.000000 BFGS: 167 15:18:22 -172.480231 0.000000 BFGS: 168 15:18:23 -172.480231 0.000000 BFGS: 169 15:18:24 -172.480231 0.000000 BFGS: 170 15:18:24 -172.480231 0.000000 BFGS: 171 15:18:25 -172.480231 0.000000 BFGS: 172 15:18:25 -172.480231 0.000000 BFGS: 173 15:18:26 -172.480231 0.000000 BFGS: 174 15:18:27 -172.480231 0.000000 BFGS: 175 15:18:28 -172.480231 0.000000 BFGS: 176 15:18:29 -172.480231 0.000000 BFGS: 177 15:18:29 -172.480231 0.000000 BFGS: 178 15:18:30 -172.480231 0.000000 BFGS: 179 15:18:30 -172.480231 0.000000 BFGS: 180 15:18:32 -172.480231 0.000000 BFGS: 181 15:18:33 -172.480231 0.000000 BFGS: 182 15:18:33 -172.480231 0.000000 BFGS: 183 15:18:34 -172.480231 0.000000 BFGS: 184 15:18:34 -172.480231 0.000000 BFGS: 185 15:18:35 -172.480231 0.000000 BFGS: 186 15:18:36 -172.480231 0.000000 BFGS: 187 15:18:36 -172.480231 0.000000 BFGS: 188 15:18:37 -172.480231 0.000000 BFGS: 189 15:18:37 -172.480231 0.000000 BFGS: 190 15:18:38 -172.480231 0.000000 BFGS: 191 15:18:39 -172.480231 0.000000 BFGS: 192 15:18:39 -172.480231 0.000000 BFGS: 193 15:18:39 -172.480231 0.000000 BFGS: 194 15:18:40 -172.480231 0.000000 BFGS: 195 15:18:41 -172.480231 0.000000 BFGS: 196 15:18:43 -172.480231 0.000000 BFGS: 197 15:18:43 -172.480231 0.000000 BFGS: 198 15:18:45 -172.480231 0.000000 BFGS: 199 15:18:47 -172.480231 0.000000 BFGS: 200 15:18:48 -172.480231 0.000000 BFGS: 201 15:18:48 -172.480231 0.000000 BFGS: 202 15:18:48 -172.480231 0.000000 BFGS: 203 15:18:49 -172.480231 0.000000 BFGS: 204 15:18:49 -172.480231 0.000000 BFGS: 205 15:18:49 -172.480231 0.000000 BFGS: 206 15:18:49 -172.480231 0.000000 BFGS: 207 15:18:50 -172.480231 0.000000 BFGS: 208 15:18:50 -172.480231 0.000000 BFGS: 209 15:18:51 -172.480231 0.000000 BFGS: 210 15:18:52 -172.480231 0.000000 BFGS: 211 15:18:52 -172.480231 0.000000 BFGS: 212 15:18:53 -172.480231 0.000000 BFGS: 213 15:18:53 -172.480231 0.000000 BFGS: 214 15:18:54 -172.480231 0.000000 BFGS: 215 15:18:54 -172.480231 0.000000 BFGS: 216 15:18:55 -172.480231 0.000000 BFGS: 217 15:18:57 -172.480231 0.000000 BFGS: 218 15:18:58 -172.480231 0.000000 BFGS: 219 15:18:58 -172.480231 0.000000 BFGS: 220 15:18:58 -172.480231 0.000000 Minimization converged after 220 steps. Maximum force component: 9.862155952999886e-09 eV/Angstrom Maximum stress component: 9.283102979361707e-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 = [[1.53660020e-44 0.00000000e+00 2.67866129e-02] [7.72958817e-37 0.00000000e+00 7.76786613e-01] [0.00000000e+00 2.90394759e-36 8.83929470e-01] [3.49604297e-36 0.00000000e+00 6.69643756e-01] [0.00000000e+00 8.37800831e-36 9.55358041e-01] [0.00000000e+00 0.00000000e+00 5.62500898e-01] [3.52154185e-36 0.00000000e+00 4.55358042e-01] [0.00000000e+00 7.96826560e-37 3.48215184e-01] [0.00000000e+00 4.96285330e-36 2.41072327e-01] [1.49033370e-36 0.00000000e+00 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 3.14670869e-36 5.35715184e-01] [0.00000000e+00 3.49489174e-36 6.42858041e-01] [6.37911389e-37 0.00000000e+00 4.28572327e-01] [0.00000000e+00 0.00000000e+00 3.21429470e-01] [0.00000000e+00 2.23208208e-36 2.14286613e-01] [2.44464315e-37 0.00000000e+00 1.07143756e-01] [0.00000000e+00 6.71960840e-37 7.50000899e-01] [0.00000000e+00 0.00000000e+00 8.98570316e-07] [0.00000000e+00 4.39741581e-36 8.57143756e-01] [1.22061990e-36 0.00000000e+00 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([[3.8226184424859797, -4.275777338897816e-18, -1.2329179886968284e-29], [-1.9113092212429899, 3.3104846801677783, -2.4658359774173359e-29], [-2.8187118410514784e-28, -8.13692020102009e-28, 87.39233687732073]]) forces = [[ 9.30139441e-39 2.68508128e-38 -2.88383716e-09] [-4.61165491e-40 -1.33127010e-39 1.42981377e-10] [ 1.03387438e-38 2.98453827e-38 -3.20546063e-09] [ 2.04663115e-38 5.90811521e-38 -6.34544745e-09] [-2.29887752e-38 -6.63628779e-38 7.12752102e-09] [-2.89768326e-38 -8.36489106e-38 8.98407947e-09] [ 1.87034072e-38 5.39920860e-38 -5.79887040e-09] [-8.66552234e-39 -2.50152083e-38 2.68668914e-09] [-1.26049244e-40 -3.63872825e-40 3.90807525e-11] [ 8.01566916e-39 2.31392437e-38 -2.48520636e-09] [-2.72657209e-39 -7.87093565e-39 8.45356035e-10] [ 1.89768054e-38 5.47813185e-38 -5.88363573e-09] [-1.94420020e-38 -5.61242254e-38 6.02786692e-09] [ 9.86024843e-39 2.84640854e-38 -3.05710623e-09] [ 4.59431451e-39 1.32626436e-38 -1.42443749e-09] [-3.22564290e-39 -9.31162897e-39 1.00008971e-09] [-2.59923343e-38 -7.50334059e-38 8.05875506e-09] [-4.06074006e-39 -1.17223468e-38 1.25900618e-09] [ 2.42769812e-38 7.00816083e-38 -7.52692096e-09] [-3.47259873e-39 -1.00245290e-38 1.07665677e-09] [-1.84617621e-38 -5.32945165e-38 5.72394988e-09] [ 3.33512685e-39 9.62768194e-39 -1.03403450e-09] [ 2.09116057e-38 6.03666059e-38 -6.48350805e-09] [ 1.43194562e-39 4.13367095e-39 -4.43965474e-10] [-1.60694089e-38 -4.63883877e-38 4.98221625e-09] [ 2.74229590e-39 7.91632638e-39 -8.50231100e-10] [ 5.18543529e-41 1.49690623e-40 -1.60771066e-11] [ 4.76650675e-39 1.37597198e-38 -1.47782458e-09] [-1.96194651e-38 -5.66365174e-38 6.08288823e-09] [ 1.53642534e-38 4.43527791e-38 -4.76358734e-09] [ 1.01866842e-38 2.94064244e-38 -3.15831553e-09] [-8.93120628e-39 -2.57821718e-38 2.76906272e-09] [-8.35285396e-39 -2.41126124e-38 2.58974833e-09] [ 1.58841053e-38 4.58534623e-38 -4.92476407e-09] [ 3.26252757e-39 9.41810586e-39 -1.01152556e-09] [-7.70188930e-39 -2.22334393e-38 2.38792094e-09] [ 8.40766220e-39 2.42708302e-38 -2.60674127e-09] [-1.27296897e-38 -3.67474489e-38 3.94675793e-09] [ 1.17362153e-38 3.38795352e-38 -3.63873761e-09] [-8.80979799e-39 -2.54316962e-38 2.73142087e-09] [ 6.79470124e-39 1.96146130e-38 -2.10665316e-09] [ 1.01619183e-38 2.93349314e-38 -3.15063702e-09] [ 1.96226243e-38 5.66456370e-38 -6.08386769e-09] [-1.21842274e-38 -3.51728348e-38 3.77764087e-09] [ 1.66453990e-38 4.80511280e-38 -5.16079826e-09] [-3.18089397e-38 -9.18244996e-38 9.86215595e-09] [-2.56655674e-39 -7.40901112e-39 7.95744311e-10] [-6.64223025e-40 -1.91744671e-39 2.05938051e-10] [-2.53341369e-38 -7.31333538e-38 7.85468524e-09] [ 3.20165489e-39 9.24238157e-39 -9.92652384e-10] [-1.06197005e-38 -3.06564348e-38 3.29256944e-09] [ 1.25450527e-38 3.62144477e-38 -3.88951241e-09] [ 4.28131954e-39 1.23591049e-38 -1.32739542e-09] [ 4.96549280e-39 1.43341430e-38 -1.53951892e-09] [-2.23495645e-38 -6.45176353e-38 6.92933786e-09] [ 2.55088363e-38 7.36376676e-38 -7.90884965e-09]] stress = [-9.28310298e-13 -9.28310298e-13 -4.46247350e-15 -1.50846273e-38 -5.22546820e-39 -2.37467907e-28] 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. 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 15:19:13 -172.378698 0.204439 BFGS: 1 15:19:13 -172.380524 0.201704 BFGS: 2 15:19:13 -172.405698 0.181251 BFGS: 3 15:19:13 -172.424140 0.202961 BFGS: 4 15:19:13 -172.439240 0.243891 BFGS: 5 15:19:13 -172.452170 0.248825 BFGS: 6 15:19:14 -172.463061 0.222993 BFGS: 7 15:19:14 -172.471515 0.174901 BFGS: 8 15:19:14 -172.476734 0.104590 BFGS: 9 15:19:14 -172.478053 0.069794 BFGS: 10 15:19:14 -172.479302 0.048411 BFGS: 11 15:19:15 -172.479772 0.043392 BFGS: 12 15:19:15 -172.480040 0.023860 BFGS: 13 15:19:16 -172.480151 0.011623 BFGS: 14 15:19:17 -172.480182 0.006705 BFGS: 15 15:19:17 -172.480191 0.006524 BFGS: 16 15:19:17 -172.480198 0.004816 BFGS: 17 15:19:19 -172.480205 0.002991 BFGS: 18 15:19:20 -172.480209 0.003592 BFGS: 19 15:19:21 -172.480211 0.002410 BFGS: 20 15:19:21 -172.480212 0.001813 BFGS: 21 15:19:21 -172.480213 0.001705 BFGS: 22 15:19:21 -172.480213 0.002057 BFGS: 23 15:19:21 -172.480214 0.002151 BFGS: 24 15:19:21 -172.480214 0.001617 BFGS: 25 15:19:21 -172.480215 0.001639 BFGS: 26 15:19:23 -172.480215 0.001557 BFGS: 27 15:19:26 -172.480215 0.001421 BFGS: 28 15:19:27 -172.480216 0.001355 BFGS: 29 15:19:27 -172.480217 0.001440 BFGS: 30 15:19:28 -172.480217 0.001579 BFGS: 31 15:19:28 -172.480218 0.001352 BFGS: 32 15:19:29 -172.480218 0.001723 BFGS: 33 15:19:29 -172.480219 0.002063 BFGS: 34 15:19:30 -172.480220 0.002880 BFGS: 35 15:19:30 -172.480221 0.003191 BFGS: 36 15:19:31 -172.480223 0.002451 BFGS: 37 15:19:32 -172.480224 0.001916 BFGS: 38 15:19:33 -172.480225 0.001832 BFGS: 39 15:19:33 -172.480226 0.001973 BFGS: 40 15:19:34 -172.480227 0.002575 BFGS: 41 15:19:34 -172.480228 0.002434 BFGS: 42 15:19:35 -172.480229 0.001550 BFGS: 43 15:19:35 -172.480230 0.000938 BFGS: 44 15:19:36 -172.480230 0.001032 BFGS: 45 15:19:36 -172.480230 0.000849 BFGS: 46 15:19:37 -172.480230 0.000899 BFGS: 47 15:19:37 -172.480231 0.000886 BFGS: 48 15:19:38 -172.480231 0.000566 BFGS: 49 15:19:39 -172.480231 0.000536 BFGS: 50 15:19:39 -172.480231 0.000509 BFGS: 51 15:19:40 -172.480231 0.000420 BFGS: 52 15:19:40 -172.480231 0.000428 BFGS: 53 15:19:40 -172.480231 0.000381 BFGS: 54 15:19:40 -172.480231 0.000242 BFGS: 55 15:19:41 -172.480231 0.000207 BFGS: 56 15:19:41 -172.480231 0.000209 BFGS: 57 15:19:41 -172.480231 0.000208 BFGS: 58 15:19:41 -172.480231 0.000210 BFGS: 59 15:19:41 -172.480231 0.000196 BFGS: 60 15:19:42 -172.480231 0.000206 BFGS: 61 15:19:42 -172.480231 0.000206 BFGS: 62 15:19:42 -172.480231 0.000216 BFGS: 63 15:19:42 -172.480231 0.000199 BFGS: 64 15:19:42 -172.480231 0.000162 BFGS: 65 15:19:43 -172.480231 0.000142 BFGS: 66 15:19:44 -172.480231 0.000080 BFGS: 67 15:19:45 -172.480231 0.000071 BFGS: 68 15:19:46 -172.480231 0.000069 BFGS: 69 15:19:46 -172.480231 0.000072 BFGS: 70 15:19:48 -172.480231 0.000064 BFGS: 71 15:19:49 -172.480231 0.000056 BFGS: 72 15:19:49 -172.480231 0.000062 BFGS: 73 15:19:50 -172.480231 0.000056 BFGS: 74 15:19:51 -172.480231 0.000048 BFGS: 75 15:19:51 -172.480231 0.000046 BFGS: 76 15:19:51 -172.480231 0.000039 BFGS: 77 15:19:52 -172.480231 0.000035 BFGS: 78 15:19:52 -172.480231 0.000042 BFGS: 79 15:19:52 -172.480231 0.000041 BFGS: 80 15:19:52 -172.480231 0.000037 BFGS: 81 15:19:53 -172.480231 0.000044 BFGS: 82 15:19:53 -172.480231 0.000033 BFGS: 83 15:19:54 -172.480231 0.000014 BFGS: 84 15:19:56 -172.480231 0.000009 BFGS: 85 15:19:57 -172.480231 0.000009 BFGS: 86 15:19:58 -172.480231 0.000011 BFGS: 87 15:19:58 -172.480231 0.000015 BFGS: 88 15:19:58 -172.480231 0.000020 BFGS: 89 15:19:58 -172.480231 0.000027 BFGS: 90 15:19:58 -172.480231 0.000033 BFGS: 91 15:19:59 -172.480231 0.000026 BFGS: 92 15:19:59 -172.480231 0.000012 BFGS: 93 15:19:59 -172.480231 0.000005 BFGS: 94 15:19:59 -172.480231 0.000004 BFGS: 95 15:19:59 -172.480231 0.000003 BFGS: 96 15:19:59 -172.480231 0.000005 BFGS: 97 15:20:01 -172.480231 0.000007 BFGS: 98 15:20:03 -172.480231 0.000009 BFGS: 99 15:20:04 -172.480231 0.000012 BFGS: 100 15:20:06 -172.480231 0.000017 BFGS: 101 15:20:06 -172.480231 0.000017 BFGS: 102 15:20:07 -172.480231 0.000014 BFGS: 103 15:20:08 -172.480231 0.000015 BFGS: 104 15:20:08 -172.480231 0.000014 BFGS: 105 15:20:09 -172.480231 0.000017 BFGS: 106 15:20:10 -172.480231 0.000014 BFGS: 107 15:20:10 -172.480231 0.000008 BFGS: 108 15:20:11 -172.480231 0.000005 BFGS: 109 15:20:12 -172.480231 0.000004 BFGS: 110 15:20:12 -172.480231 0.000005 BFGS: 111 15:20:13 -172.480231 0.000003 BFGS: 112 15:20:15 -172.480231 0.000002 BFGS: 113 15:20:15 -172.480231 0.000001 BFGS: 114 15:20:15 -172.480231 0.000001 BFGS: 115 15:20:16 -172.480231 0.000001 BFGS: 116 15:20:16 -172.480231 0.000001 BFGS: 117 15:20:16 -172.480231 0.000001 BFGS: 118 15:20:17 -172.480231 0.000001 BFGS: 119 15:20:17 -172.480231 0.000001 BFGS: 120 15:20:17 -172.480231 0.000000 BFGS: 121 15:20:18 -172.480231 0.000000 BFGS: 122 15:20:18 -172.480231 0.000000 BFGS: 123 15:20:18 -172.480231 0.000000 BFGS: 124 15:20:18 -172.480231 0.000000 BFGS: 125 15:20:19 -172.480231 0.000000 BFGS: 126 15:20:19 -172.480231 0.000000 BFGS: 127 15:20:20 -172.480231 0.000000 BFGS: 128 15:20:20 -172.480231 0.000000 BFGS: 129 15:20:20 -172.480231 0.000000 BFGS: 130 15:20:20 -172.480231 0.000000 BFGS: 131 15:20:21 -172.480231 0.000000 BFGS: 132 15:20:22 -172.480231 0.000000 BFGS: 133 15:20:23 -172.480231 0.000000 BFGS: 134 15:20:23 -172.480231 0.000000 BFGS: 135 15:20:26 -172.480231 0.000000 BFGS: 136 15:20:27 -172.480231 0.000000 BFGS: 137 15:20:27 -172.480231 0.000000 BFGS: 138 15:20:28 -172.480231 0.000000 BFGS: 139 15:20:28 -172.480231 0.000000 BFGS: 140 15:20:29 -172.480231 0.000000 BFGS: 141 15:20:30 -172.480231 0.000000 BFGS: 142 15:20:31 -172.480231 0.000000 BFGS: 143 15:20:31 -172.480231 0.000000 BFGS: 144 15:20:31 -172.480231 0.000000 BFGS: 145 15:20:31 -172.480231 0.000000 BFGS: 146 15:20:31 -172.480231 0.000000 BFGS: 147 15:20:32 -172.480231 0.000000 BFGS: 148 15:20:32 -172.480231 0.000000 BFGS: 149 15:20:34 -172.480231 0.000000 BFGS: 150 15:20:34 -172.480231 0.000000 BFGS: 151 15:20:36 -172.480231 0.000000 BFGS: 152 15:20:36 -172.480231 0.000000 BFGS: 153 15:20:37 -172.480231 0.000000 BFGS: 154 15:20:38 -172.480231 0.000000 BFGS: 155 15:20:38 -172.480231 0.000000 BFGS: 156 15:20:38 -172.480231 0.000000 BFGS: 157 15:20:40 -172.480231 0.000000 BFGS: 158 15:20:40 -172.480231 0.000000 BFGS: 159 15:20:40 -172.480231 0.000000 BFGS: 160 15:20:41 -172.480231 0.000000 BFGS: 161 15:20:42 -172.480231 0.000000 BFGS: 162 15:20:42 -172.480231 0.000000 BFGS: 163 15:20:43 -172.480231 0.000000 BFGS: 164 15:20:44 -172.480231 0.000000 BFGS: 165 15:20:44 -172.480231 0.000000 BFGS: 166 15:20:45 -172.480231 0.000000 BFGS: 167 15:20:47 -172.480231 0.000000 BFGS: 168 15:20:47 -172.480231 0.000000 BFGS: 169 15:20:47 -172.480231 0.000000 BFGS: 170 15:20:48 -172.480231 0.000000 BFGS: 171 15:20:48 -172.480231 0.000000 BFGS: 172 15:20:48 -172.480231 0.000000 BFGS: 173 15:20:48 -172.480231 0.000000 BFGS: 174 15:20:49 -172.480231 0.000000 BFGS: 175 15:20:49 -172.480231 0.000000 BFGS: 176 15:20:50 -172.480231 0.000000 BFGS: 177 15:20:50 -172.480231 0.000000 BFGS: 178 15:20:50 -172.480231 0.000000 BFGS: 179 15:20:51 -172.480231 0.000000 BFGS: 180 15:20:51 -172.480231 0.000000 BFGS: 181 15:20:51 -172.480231 0.000000 BFGS: 182 15:20:51 -172.480231 0.000000 BFGS: 183 15:20:52 -172.480231 0.000000 BFGS: 184 15:20:54 -172.480231 0.000000 BFGS: 185 15:20:54 -172.480231 0.000000 BFGS: 186 15:20:55 -172.480231 0.000000 BFGS: 187 15:20:57 -172.480231 0.000000 BFGS: 188 15:20:58 -172.480231 0.000000 BFGS: 189 15:20:58 -172.480231 0.000000 BFGS: 190 15:21:00 -172.480231 0.000000 BFGS: 191 15:21:02 -172.480231 0.000000 BFGS: 192 15:21:04 -172.480231 0.000000 BFGS: 193 15:21:05 -172.480231 0.000000 BFGS: 194 15:21:06 -172.480231 0.000000 BFGS: 195 15:21:07 -172.480231 0.000000 BFGS: 196 15:21:07 -172.480231 0.000000 BFGS: 197 15:21:08 -172.480231 0.000000 BFGS: 198 15:21:10 -172.480231 0.000000 BFGS: 199 15:21:10 -172.480231 0.000000 BFGS: 200 15:21:11 -172.480231 0.000000 BFGS: 201 15:21:11 -172.480231 0.000000 BFGS: 202 15:21:12 -172.480231 0.000000 BFGS: 203 15:21:12 -172.480231 0.000000 BFGS: 204 15:21:12 -172.480231 0.000000 BFGS: 205 15:21:12 -172.480231 0.000000 BFGS: 206 15:21:13 -172.480231 0.000000 BFGS: 207 15:21:13 -172.480231 0.000000 BFGS: 208 15:21:14 -172.480231 0.000000 BFGS: 209 15:21:14 -172.480231 0.000000 BFGS: 210 15:21:14 -172.480231 0.000000 BFGS: 211 15:21:15 -172.480231 0.000000 BFGS: 212 15:21:18 -172.480231 0.000000 BFGS: 213 15:21:19 -172.480231 0.000000 BFGS: 214 15:21:19 -172.480231 0.000000 BFGS: 215 15:21:19 -172.480231 0.000000 BFGS: 216 15:21:20 -172.480231 0.000000 BFGS: 217 15:21:20 -172.480231 0.000000 BFGS: 218 15:21:21 -172.480231 0.000000 BFGS: 219 15:21:22 -172.480231 0.000000 Minimization converged after 219 steps. Maximum force component: 9.897279003301396e-09 eV/Angstrom Maximum stress component: 9.490385310049065e-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 = [[0.00000000e+00 0.00000000e+00 2.67866774e-02] [0.00000000e+00 0.00000000e+00 7.76786677e-01] [1.03717960e-31 1.04252603e-31 8.83929535e-01] [0.00000000e+00 2.97864581e-32 7.05358106e-01] [4.46796871e-32 8.93593742e-32 9.55358106e-01] [0.00000000e+00 0.00000000e+00 5.62500963e-01] [0.00000000e+00 0.00000000e+00 4.55358106e-01] [0.00000000e+00 0.00000000e+00 3.48215249e-01] [3.43737618e-32 5.58496089e-32 2.41072392e-01] [0.00000000e+00 9.30826815e-33 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] [0.00000000e+00 0.00000000e+00 4.28572392e-01] [0.00000000e+00 0.00000000e+00 3.21429535e-01] [0.00000000e+00 0.00000000e+00 2.14286677e-01] [0.00000000e+00 0.00000000e+00 1.07143820e-01] [0.00000000e+00 0.00000000e+00 7.50000963e-01] [0.00000000e+00 1.34931255e-36 9.63085687e-07] [0.00000000e+00 1.04252603e-31 8.57143820e-01] [1.36497390e-31 2.08505207e-31 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([[3.8226184424701555, -8.656302378804966e-19, -4.620572749062651e-18], [-1.9113092212350777, 3.3104846801540586, -9.60772912564446e-18], [-1.0566384215836198e-16, -3.1470362421437575e-16, 87.39233687701821]]) forces = [[-5.76667261e-27 -1.71906111e-26 4.77281880e-09] [-3.45311451e-27 -1.02845745e-26 2.85599824e-09] [ 2.09202880e-27 6.23078842e-27 -1.73027292e-09] [ 8.81412710e-28 2.62515321e-27 -7.28997876e-10] [ 1.23249013e-27 3.67078372e-27 -1.01936661e-09] [-5.63791312e-27 -1.67916636e-26 4.66299912e-09] [ 1.19625265e-26 3.56440162e-26 -9.89727900e-09] [-5.86277063e-27 -1.74613674e-26 4.84897402e-09] [ 3.83319092e-27 1.14165740e-26 -3.17035142e-09] [-2.92859751e-28 -8.72238062e-28 2.42218127e-10] [ 5.88474582e-28 1.76813873e-27 -4.90040348e-10] [ 7.33148240e-27 2.18357012e-26 -6.06371457e-09] [ 9.00894507e-27 2.68317677e-26 -7.45110859e-09] [-9.99420456e-27 -2.97662127e-26 8.26599595e-09] [-9.83967357e-27 -2.93059657e-26 8.13818663e-09] [ 7.82181982e-27 2.32960963e-26 -6.46926232e-09] [-2.37021956e-27 -7.05933715e-27 1.96035864e-09] [-2.73931336e-27 -8.15862668e-27 2.26562835e-09] [ 4.08596896e-27 1.21694348e-26 -3.37941881e-09] [ 2.74723005e-27 8.18220534e-27 -2.27217607e-09] [-5.37099310e-27 -1.59966831e-26 4.44223519e-09] [-1.80582880e-27 -5.37838541e-27 1.49356294e-09] [ 7.58712473e-27 2.25970928e-26 -6.27515096e-09] [-8.27911521e-27 -2.46580808e-26 6.84748170e-09] [-5.98865907e-27 -1.78363069e-26 4.95309370e-09] [ 2.69009369e-27 8.04294743e-27 -2.23157064e-09] [-1.07711338e-27 -3.20801778e-27 8.90857776e-10] [ 3.02239926e-27 9.00175482e-27 -2.49976273e-09] [-7.34024154e-27 -2.18617889e-26 6.07095908e-09] [ 2.94514426e-27 8.75620559e-27 -2.43254132e-09] [ 7.42384100e-27 2.21107772e-26 -6.14010243e-09] [-4.55880171e-27 -1.35776950e-26 3.77048881e-09] [ 1.98389530e-27 5.90872932e-27 -1.64083799e-09] [ 3.16107634e-27 9.41478332e-27 -2.61445961e-09] [-5.03834673e-27 -1.50059466e-26 4.16711039e-09] [-6.18165247e-27 -1.84111083e-26 5.11271447e-09] [ 3.26822551e-27 9.73391079e-27 -2.70308044e-09] [ 2.04930084e-27 6.10352973e-27 -1.69493353e-09] [-3.65357360e-27 -1.08970683e-26 3.02511915e-09] [ 3.55219489e-27 1.05796702e-26 -2.93794553e-09] [-3.05666439e-27 -9.10380828e-27 2.52810269e-09] [-4.57718737e-27 -1.36324539e-26 3.78569521e-09] [ 9.64723276e-27 2.87482671e-26 -7.98234832e-09] [ 6.67912962e-27 1.99082250e-26 -5.52749276e-09] [ 1.38046363e-27 4.11150019e-27 -1.14175237e-09] [ 4.55282122e-27 1.35598830e-26 -3.76554248e-09] [-7.35188986e-27 -2.18964817e-26 6.08059315e-09] [ 2.22800098e-27 6.63576082e-27 -1.84273265e-09] [-5.51615739e-27 -1.64290327e-26 4.56229752e-09] [ 1.93427942e-27 5.76288810e-27 -1.60021742e-09] [ 3.55752305e-28 1.05955393e-27 -2.94235233e-10] [-5.95093724e-28 -1.77239581e-27 4.92189477e-10] [-5.55892244e-27 -1.65564019e-26 4.59766759e-09] [ 7.62141377e-27 2.26992175e-26 -6.30351070e-09] [-1.04458958e-26 -3.11115060e-26 8.63958024e-09] [ 8.67235478e-27 2.58292849e-26 -7.17272186e-09]] stress = [-4.80070142e-12 -4.80070142e-12 -9.49038531e-12 -2.35285882e-27 3.96887473e-27 -6.01729613e-29] energy per atom = -3.0800041305459147 =============================================== ==== 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 15:21:37 -172.379212 0.203138 BFGS: 1 15:21:37 -172.380978 0.200713 BFGS: 2 15:21:39 -172.407265 0.175364 BFGS: 3 15:21:39 -172.427979 0.169396 BFGS: 4 15:21:39 -172.444732 0.207214 BFGS: 5 15:21:40 -172.458172 0.216293 BFGS: 6 15:21:40 -172.468472 0.200296 BFGS: 7 15:21:40 -172.475542 0.160084 BFGS: 8 15:21:41 -172.479063 0.089154 BFGS: 9 15:21:42 -172.479573 0.054928 BFGS: 10 15:21:44 -172.479981 0.024937 BFGS: 11 15:21:45 -172.480080 0.023723 BFGS: 12 15:21:46 -172.480141 0.019500 BFGS: 13 15:21:47 -172.480186 0.009892 BFGS: 14 15:21:49 -172.480209 0.005035 BFGS: 15 15:21:50 -172.480214 0.004007 BFGS: 16 15:21:51 -172.480216 0.003059 BFGS: 17 15:21:51 -172.480217 0.002127 BFGS: 18 15:21:54 -172.480219 0.002379 BFGS: 19 15:21:54 -172.480220 0.001959 BFGS: 20 15:21:54 -172.480220 0.001205 BFGS: 21 15:21:56 -172.480221 0.001050 BFGS: 22 15:21:57 -172.480221 0.001074 BFGS: 23 15:21:57 -172.480221 0.001146 BFGS: 24 15:21:58 -172.480221 0.001235 BFGS: 25 15:21:58 -172.480222 0.001284 BFGS: 26 15:21:59 -172.480222 0.001243 BFGS: 27 15:22:00 -172.480222 0.001139 BFGS: 28 15:22:00 -172.480222 0.001012 BFGS: 29 15:22:00 -172.480223 0.001012 BFGS: 30 15:22:01 -172.480223 0.001408 BFGS: 31 15:22:02 -172.480224 0.001586 BFGS: 32 15:22:04 -172.480225 0.001366 BFGS: 33 15:22:05 -172.480225 0.001320 BFGS: 34 15:22:07 -172.480225 0.001477 BFGS: 35 15:22:08 -172.480226 0.001737 BFGS: 36 15:22:10 -172.480227 0.002040 BFGS: 37 15:22:12 -172.480228 0.001852 BFGS: 38 15:22:12 -172.480229 0.001529 BFGS: 39 15:22:13 -172.480229 0.001609 BFGS: 40 15:22:13 -172.480230 0.001381 BFGS: 41 15:22:14 -172.480230 0.001194 BFGS: 42 15:22:14 -172.480230 0.001307 BFGS: 43 15:22:15 -172.480231 0.000907 BFGS: 44 15:22:16 -172.480231 0.000732 BFGS: 45 15:22:16 -172.480231 0.000637 BFGS: 46 15:22:18 -172.480231 0.000510 BFGS: 47 15:22:18 -172.480231 0.000638 BFGS: 48 15:22:19 -172.480231 0.000656 BFGS: 49 15:22:20 -172.480231 0.000467 BFGS: 50 15:22:20 -172.480231 0.000301 BFGS: 51 15:22:20 -172.480231 0.000258 BFGS: 52 15:22:20 -172.480231 0.000217 BFGS: 53 15:22:21 -172.480231 0.000278 BFGS: 54 15:22:21 -172.480231 0.000243 BFGS: 55 15:22:22 -172.480231 0.000167 BFGS: 56 15:22:22 -172.480231 0.000138 BFGS: 57 15:22:23 -172.480231 0.000123 BFGS: 58 15:22:23 -172.480231 0.000141 BFGS: 59 15:22:23 -172.480231 0.000148 BFGS: 60 15:22:23 -172.480231 0.000115 BFGS: 61 15:22:24 -172.480231 0.000065 BFGS: 62 15:22:25 -172.480231 0.000054 BFGS: 63 15:22:25 -172.480231 0.000050 BFGS: 64 15:22:26 -172.480231 0.000060 BFGS: 65 15:22:27 -172.480231 0.000073 BFGS: 66 15:22:27 -172.480231 0.000063 BFGS: 67 15:22:29 -172.480231 0.000035 BFGS: 68 15:22:29 -172.480231 0.000025 BFGS: 69 15:22:30 -172.480231 0.000026 BFGS: 70 15:22:30 -172.480231 0.000020 BFGS: 71 15:22:33 -172.480231 0.000018 BFGS: 72 15:22:34 -172.480231 0.000021 BFGS: 73 15:22:35 -172.480231 0.000016 BFGS: 74 15:22:36 -172.480231 0.000009 BFGS: 75 15:22:37 -172.480231 0.000010 BFGS: 76 15:22:39 -172.480231 0.000012 BFGS: 77 15:22:41 -172.480231 0.000017 BFGS: 78 15:22:41 -172.480231 0.000021 BFGS: 79 15:22:42 -172.480231 0.000023 BFGS: 80 15:22:44 -172.480231 0.000017 BFGS: 81 15:22:44 -172.480231 0.000009 BFGS: 82 15:22:44 -172.480231 0.000005 BFGS: 83 15:22:45 -172.480231 0.000004 BFGS: 84 15:22:46 -172.480231 0.000003 BFGS: 85 15:22:46 -172.480231 0.000003 BFGS: 86 15:22:46 -172.480231 0.000003 BFGS: 87 15:22:48 -172.480231 0.000003 BFGS: 88 15:22:49 -172.480231 0.000004 BFGS: 89 15:22:49 -172.480231 0.000005 BFGS: 90 15:22:49 -172.480231 0.000009 BFGS: 91 15:22:49 -172.480231 0.000010 BFGS: 92 15:22:50 -172.480231 0.000007 BFGS: 93 15:22:50 -172.480231 0.000003 BFGS: 94 15:22:50 -172.480231 0.000002 BFGS: 95 15:22:50 -172.480231 0.000001 BFGS: 96 15:22:51 -172.480231 0.000001 BFGS: 97 15:22:51 -172.480231 0.000000 BFGS: 98 15:22:51 -172.480231 0.000000 BFGS: 99 15:22:51 -172.480231 0.000000 BFGS: 100 15:22:51 -172.480231 0.000000 BFGS: 101 15:22:52 -172.480231 0.000000 BFGS: 102 15:22:52 -172.480231 0.000000 BFGS: 103 15:22:53 -172.480231 0.000000 BFGS: 104 15:22:54 -172.480231 0.000000 BFGS: 105 15:22:55 -172.480231 0.000000 BFGS: 106 15:22:55 -172.480231 0.000000 BFGS: 107 15:22:56 -172.480231 0.000000 BFGS: 108 15:22:56 -172.480231 0.000000 BFGS: 109 15:22:56 -172.480231 0.000000 BFGS: 110 15:22:57 -172.480231 0.000000 BFGS: 111 15:22:57 -172.480231 0.000000 BFGS: 112 15:22:58 -172.480231 0.000000 BFGS: 113 15:23:00 -172.480231 0.000000 BFGS: 114 15:23:00 -172.480231 0.000000 BFGS: 115 15:23:01 -172.480231 0.000000 BFGS: 116 15:23:01 -172.480231 0.000000 BFGS: 117 15:23:01 -172.480231 0.000000 BFGS: 118 15:23:03 -172.480231 0.000000 BFGS: 119 15:23:03 -172.480231 0.000000 BFGS: 120 15:23:03 -172.480231 0.000000 BFGS: 121 15:23:03 -172.480231 0.000000 BFGS: 122 15:23:04 -172.480231 0.000000 BFGS: 123 15:23:04 -172.480231 0.000000 BFGS: 124 15:23:05 -172.480231 0.000000 BFGS: 125 15:23:05 -172.480231 0.000000 BFGS: 126 15:23:05 -172.480231 0.000000 BFGS: 127 15:23:06 -172.480231 0.000000 BFGS: 128 15:23:07 -172.480231 0.000000 BFGS: 129 15:23:08 -172.480231 0.000000 BFGS: 130 15:23:09 -172.480231 0.000000 BFGS: 131 15:23:09 -172.480231 0.000000 BFGS: 132 15:23:10 -172.480231 0.000000 BFGS: 133 15:23:10 -172.480231 0.000000 BFGS: 134 15:23:11 -172.480231 0.000000 BFGS: 135 15:23:11 -172.480231 0.000000 BFGS: 136 15:23:12 -172.480231 0.000000 BFGS: 137 15:23:12 -172.480231 0.000000 BFGS: 138 15:23:12 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-172.480231 0.000000 BFGS: 2936 15:35:28 -172.480231 0.000000 BFGS: 2937 15:35:28 -172.480231 0.000000 BFGS: 2938 15:35:28 -172.480231 0.000000 BFGS: 2939 15:35:29 -172.480231 0.000000 BFGS: 2940 15:35:29 -172.480231 0.000000 BFGS: 2941 15:35:29 -172.480231 0.000000 BFGS: 2942 15:35:29 -172.480231 0.000000 BFGS: 2943 15:35:29 -172.480231 0.000000 BFGS: 2944 15:35:29 -172.480231 0.000000 BFGS: 2945 15:35:29 -172.480231 0.000000 BFGS: 2946 15:35:29 -172.480231 0.000000 Minimization converged after 2946 steps. Maximum force component: 9.929742250073138e-09 eV/Angstrom Maximum stress component: 4.217387368231936e-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 6.12339574e-40 3.83928468e-01] [3.27235784e-35 0.00000000e+00 7.05357040e-01] [9.28432816e-37 0.00000000e+00 8.12499898e-01] [0.00000000e+00 1.41106772e-36 8.83928470e-01] [0.00000000e+00 3.41131002e-37 5.98214182e-01] [0.00000000e+00 0.00000000e+00 9.91071327e-01] [0.00000000e+00 1.47932694e-36 4.91071325e-01] [5.85706738e-37 0.00000000e+00 2.76785612e-01] [1.22511395e-36 0.00000000e+00 1.69642756e-01] [0.00000000e+00 7.98892304e-37 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] [3.26256412e-38 4.07250376e-37 4.64285611e-01] [0.00000000e+00 3.66417702e-37 3.57142754e-01] [0.00000000e+00 1.28728898e-36 9.64285613e-01] [0.00000000e+00 5.74140041e-37 2.49999898e-01] [1.48796303e-37 0.00000000e+00 1.42857041e-01] [8.83261630e-38 0.00000000e+00 5.71428468e-01] [3.64388900e-37 0.00000000e+00 3.57141845e-02] [0.00000000e+00 1.11104155e-36 6.78571326e-01] [0.00000000e+00 2.40797928e-36 7.85714183e-01] [7.42540759e-37 0.00000000e+00 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([[3.822618442524056, -3.744069352040965e-18, -1.2779720787506369e-30], [-1.911309221262028, 3.310484680200201, -2.555944157574152e-30], [-2.921721940118496e-29, -8.43428474253004e-29, 87.39233687301203]]) forces = [[-1.78894126e-39 -5.16422860e-39 5.35094580e-09] [-1.97069544e-39 -5.68890770e-39 5.89459514e-09] [-5.31578189e-40 -1.53453405e-39 1.59001647e-09] [ 1.56259527e-39 4.51082400e-39 -4.67391679e-09] [-9.80452165e-40 -2.83032161e-39 2.93265436e-09] [ 1.95104137e-39 5.63217130e-39 -5.83580738e-09] [-2.47818621e-39 -7.15390739e-39 7.41256317e-09] [-7.34140816e-40 -2.11928199e-39 2.19590648e-09] [ 1.99908318e-39 5.77085605e-39 -5.97950640e-09] [ 2.41122359e-39 6.96060295e-39 -7.21226964e-09] [-1.72662595e-39 -4.98433977e-39 5.16455294e-09] [ 3.31973567e-39 9.58325141e-39 -9.92974225e-09] [ 1.42738534e-39 4.12050656e-39 -4.26948708e-09] [ 4.65303024e-40 1.34321413e-39 -1.39177921e-09] [-1.62251583e-39 -4.68379977e-39 4.85314664e-09] [-1.96838953e-39 -5.68225113e-39 5.88769789e-09] [-5.62895992e-29 5.57122548e-29 -4.30654079e-09] [-1.91385036e-39 -5.52481010e-39 5.72456444e-09] [-1.17493464e-39 -3.39174415e-39 3.51437562e-09] [-6.43309706e-29 5.57122548e-29 -4.80314254e-09] [ 4.82482279e-29 -5.57122548e-29 -1.38302205e-09] [ 3.11841443e-40 9.00208704e-40 -9.32756538e-10] [-5.62895992e-29 5.57122548e-29 2.60947450e-09] [-1.35965024e-39 -3.92497216e-39 4.06688297e-09] [ 8.04137132e-30 -1.40333310e-39 1.45407183e-09] [-8.04137132e-30 -6.97327930e-39 7.22540432e-09] [ 5.62895992e-29 -5.57122548e-29 6.48011280e-09] [ 2.08836847e-39 6.02860049e-39 -6.24656982e-09] [-3.21969060e-40 -9.29444618e-40 9.63049501e-10] [-2.25972337e-39 -6.52325949e-39 6.75911364e-09] [ 2.78212645e-39 8.03130726e-39 -8.32168620e-09] [ 8.38258084e-40 2.41984265e-39 -2.50733418e-09] [ 1.61082230e-39 4.65004343e-39 -4.81816982e-09] [-1.90138142e-39 -5.48881536e-39 5.68726828e-09] [ 2.13078414e-39 6.15104398e-39 -6.37344036e-09] [-4.64837293e-40 -1.34186968e-39 1.39038615e-09] [-2.82182628e-40 -8.14591082e-40 8.44043335e-10] [ 2.63599203e-40 7.60945355e-40 -7.88458000e-10] [-8.04137132e-30 1.80356467e-39 -1.86877412e-09] [-1.60827426e-29 7.71615116e-39 -7.99513534e-09] [ 2.03116957e-39 5.86348150e-39 -6.07548080e-09] [ 5.62895992e-29 -5.57122548e-29 -6.32134858e-10] [ 4.82482279e-29 -5.57122548e-29 4.54762348e-09] [ 2.20421931e-39 6.36303307e-39 -6.59309410e-09] [-5.62895992e-29 5.57122548e-29 1.80723109e-09] [ 1.60827426e-29 -8.62717979e-40 8.93910286e-10] [ 1.60827426e-29 -8.66398338e-39 8.97723727e-09] [-2.50016120e-39 -7.21734370e-39 7.47829308e-09] [ 8.58742508e-40 2.47897609e-39 -2.56860564e-09] [-8.04137132e-30 5.34998012e-39 -5.54341333e-09] [-2.79793073e-39 -8.07693031e-39 8.36895879e-09] [-6.23008076e-40 -1.79846940e-39 1.86349464e-09] [-3.05729320e-40 -8.82564527e-40 9.14474420e-10] [-2.83699459e-40 -8.18969796e-40 8.48580366e-10] [ 1.64444514e-39 4.74710423e-39 -4.91873994e-09] [ 2.58485456e-39 7.46183237e-39 -7.73162145e-09]] stress = [-1.51762199e-12 -1.51762199e-12 -4.21738737e-11 -1.47686826e-35 -5.11602173e-36 2.83637409e-28] energy per atom = -3.080004130545891 =============================================== ==== 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 15:35:41 -172.378014 0.205802 BFGS: 1 15:35:41 -172.379889 0.202738 BFGS: 2 15:35:41 -172.403666 0.188346 BFGS: 3 15:35:41 -172.420325 0.300101 BFGS: 4 15:35:41 -172.435089 0.346470 BFGS: 5 15:35:41 -172.449008 0.339296 BFGS: 6 15:35:41 -172.461603 0.289584 BFGS: 7 15:35:41 -172.471758 0.202829 BFGS: 8 15:35:41 -172.477853 0.091071 BFGS: 9 15:35:41 -172.478917 0.070284 BFGS: 10 15:35:41 -172.479595 0.043240 BFGS: 11 15:35:41 -172.479920 0.036973 BFGS: 12 15:35:41 -172.480085 0.022732 BFGS: 13 15:35:41 -172.480170 0.013978 BFGS: 14 15:35:41 -172.480197 0.008717 BFGS: 15 15:35:41 -172.480203 0.006893 BFGS: 16 15:35:41 -172.480206 0.004176 BFGS: 17 15:35:41 -172.480208 0.002942 BFGS: 18 15:35:41 -172.480210 0.003171 BFGS: 19 15:35:41 -172.480211 0.002492 BFGS: 20 15:35:41 -172.480212 0.001433 BFGS: 21 15:35:41 -172.480213 0.001436 BFGS: 22 15:35:41 -172.480213 0.001520 BFGS: 23 15:35:41 -172.480213 0.001630 BFGS: 24 15:35:41 -172.480214 0.001722 BFGS: 25 15:35:41 -172.480214 0.001720 BFGS: 26 15:35:41 -172.480214 0.001606 BFGS: 27 15:35:41 -172.480215 0.001441 BFGS: 28 15:35:41 -172.480215 0.001306 BFGS: 29 15:35:41 -172.480216 0.002151 BFGS: 30 15:35:42 -172.480218 0.003649 BFGS: 31 15:35:42 -172.480220 0.004376 BFGS: 32 15:35:42 -172.480222 0.003424 BFGS: 33 15:35:42 -172.480223 0.002126 BFGS: 34 15:35:42 -172.480225 0.001876 BFGS: 35 15:35:42 -172.480226 0.002502 BFGS: 36 15:35:42 -172.480227 0.003038 BFGS: 37 15:35:42 -172.480228 0.002122 BFGS: 38 15:35:42 -172.480229 0.001367 BFGS: 39 15:35:42 -172.480229 0.001211 BFGS: 40 15:35:42 -172.480230 0.001275 BFGS: 41 15:35:42 -172.480230 0.001052 BFGS: 42 15:35:42 -172.480230 0.000897 BFGS: 43 15:35:42 -172.480231 0.000900 BFGS: 44 15:35:42 -172.480231 0.000769 BFGS: 45 15:35:42 -172.480231 0.000512 BFGS: 46 15:35:42 -172.480231 0.000555 BFGS: 47 15:35:42 -172.480231 0.000599 BFGS: 48 15:35:42 -172.480231 0.000637 BFGS: 49 15:35:42 -172.480231 0.000562 BFGS: 50 15:35:42 -172.480231 0.000299 BFGS: 51 15:35:42 -172.480231 0.000256 BFGS: 52 15:35:42 -172.480231 0.000214 BFGS: 53 15:35:42 -172.480231 0.000294 BFGS: 54 15:35:42 -172.480231 0.000258 BFGS: 55 15:35:42 -172.480231 0.000138 BFGS: 56 15:35:42 -172.480231 0.000131 BFGS: 57 15:35:42 -172.480231 0.000098 BFGS: 58 15:35:42 -172.480231 0.000122 BFGS: 59 15:35:42 -172.480231 0.000121 BFGS: 60 15:35:42 -172.480231 0.000109 BFGS: 61 15:35:42 -172.480231 0.000068 BFGS: 62 15:35:42 -172.480231 0.000047 BFGS: 63 15:35:42 -172.480231 0.000049 BFGS: 64 15:35:43 -172.480231 0.000061 BFGS: 65 15:35:43 -172.480231 0.000062 BFGS: 66 15:35:43 -172.480231 0.000047 BFGS: 67 15:35:43 -172.480231 0.000050 BFGS: 68 15:35:43 -172.480231 0.000058 BFGS: 69 15:35:43 -172.480231 0.000057 BFGS: 70 15:35:43 -172.480231 0.000056 BFGS: 71 15:35:43 -172.480231 0.000061 BFGS: 72 15:35:43 -172.480231 0.000054 BFGS: 73 15:35:43 -172.480231 0.000050 BFGS: 74 15:35:43 -172.480231 0.000037 BFGS: 75 15:35:43 -172.480231 0.000030 BFGS: 76 15:35:43 -172.480231 0.000033 BFGS: 77 15:35:43 -172.480231 0.000028 BFGS: 78 15:35:43 -172.480231 0.000020 BFGS: 79 15:35:44 -172.480231 0.000017 BFGS: 80 15:35:44 -172.480231 0.000015 BFGS: 81 15:35:44 -172.480231 0.000022 BFGS: 82 15:35:44 -172.480231 0.000028 BFGS: 83 15:35:44 -172.480231 0.000028 BFGS: 84 15:35:45 -172.480231 0.000025 BFGS: 85 15:35:45 -172.480231 0.000019 BFGS: 86 15:35:45 -172.480231 0.000009 BFGS: 87 15:35:46 -172.480231 0.000007 BFGS: 88 15:35:47 -172.480231 0.000009 BFGS: 89 15:35:47 -172.480231 0.000014 BFGS: 90 15:35:47 -172.480231 0.000018 BFGS: 91 15:35:47 -172.480231 0.000020 BFGS: 92 15:35:48 -172.480231 0.000016 BFGS: 93 15:35:48 -172.480231 0.000007 BFGS: 94 15:35:48 -172.480231 0.000002 BFGS: 95 15:35:48 -172.480231 0.000001 BFGS: 96 15:35:49 -172.480231 0.000001 BFGS: 97 15:35:49 -172.480231 0.000001 BFGS: 98 15:35:49 -172.480231 0.000001 BFGS: 99 15:35:50 -172.480231 0.000001 BFGS: 100 15:35:50 -172.480231 0.000001 BFGS: 101 15:35:51 -172.480231 0.000001 BFGS: 102 15:35:51 -172.480231 0.000001 BFGS: 103 15:35:51 -172.480231 0.000001 BFGS: 104 15:35:51 -172.480231 0.000001 BFGS: 105 15:35:51 -172.480231 0.000001 BFGS: 106 15:35:52 -172.480231 0.000001 BFGS: 107 15:35:52 -172.480231 0.000001 BFGS: 108 15:35:52 -172.480231 0.000001 BFGS: 109 15:35:52 -172.480231 0.000001 BFGS: 110 15:35:52 -172.480231 0.000001 BFGS: 111 15:35:52 -172.480231 0.000001 BFGS: 112 15:35:52 -172.480231 0.000001 BFGS: 113 15:35:53 -172.480231 0.000001 BFGS: 114 15:35:53 -172.480231 0.000001 BFGS: 115 15:35:53 -172.480231 0.000001 BFGS: 116 15:35:54 -172.480231 0.000001 BFGS: 117 15:35:54 -172.480231 0.000001 BFGS: 118 15:35:54 -172.480231 0.000001 BFGS: 119 15:35:54 -172.480231 0.000001 BFGS: 120 15:35:54 -172.480231 0.000001 BFGS: 121 15:35:54 -172.480231 0.000001 BFGS: 122 15:35:55 -172.480231 0.000001 BFGS: 123 15:35:55 -172.480231 0.000001 BFGS: 124 15:35:55 -172.480231 0.000001 BFGS: 125 15:35:55 -172.480231 0.000001 BFGS: 126 15:35:55 -172.480231 0.000001 BFGS: 127 15:35:55 -172.480231 0.000001 BFGS: 128 15:35:55 -172.480231 0.000001 BFGS: 129 15:35:55 -172.480231 0.000001 BFGS: 130 15:35:55 -172.480231 0.000001 BFGS: 131 15:35:55 -172.480231 0.000001 BFGS: 132 15:35:56 -172.480231 0.000001 BFGS: 133 15:35:56 -172.480231 0.000001 BFGS: 134 15:35:56 -172.480231 0.000001 BFGS: 135 15:35:56 -172.480231 0.000001 BFGS: 136 15:35:56 -172.480231 0.000001 BFGS: 137 15:35:56 -172.480231 0.000001 BFGS: 138 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3227 15:42:15 -172.480231 0.000000 BFGS: 3228 15:42:15 -172.480231 0.000000 BFGS: 3229 15:42:16 -172.480231 0.000000 BFGS: 3230 15:42:16 -172.480231 0.000000 BFGS: 3231 15:42:16 -172.480231 0.000000 BFGS: 3232 15:42:16 -172.480231 0.000000 BFGS: 3233 15:42:16 -172.480231 0.000000 BFGS: 3234 15:42:16 -172.480231 0.000000 BFGS: 3235 15:42:16 -172.480231 0.000000 BFGS: 3236 15:42:16 -172.480231 0.000000 BFGS: 3237 15:42:17 -172.480231 0.000000 Minimization converged after 3237 steps. Maximum force component: 9.931637436066953e-09 eV/Angstrom Maximum stress component: 3.7656782369790924e-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 3.27651039e-31 8.48214160e-01] [6.36578099e-31 9.82953117e-31 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 3.90947262e-32 1.69642733e-01] [9.11252591e-32 1.74995441e-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] [6.17639234e-32 7.44661452e-33 4.64285590e-01] [0.00000000e+00 8.93593742e-32 3.57142733e-01] [0.00000000e+00 0.00000000e+00 9.64285590e-01] [1.37370983e-31 5.58496089e-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 6.05037430e-33 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([[3.8226184425437033, 4.057734002903409e-18, -4.562749715680451e-18], [-1.9113092212718517, 3.310484680217167, -9.989721556643967e-18], [-1.0437761077985921e-16, -3.2413254982522243e-16, 87.39233687199835]]) forces = [[ 6.62976332e-27 2.05879601e-26 -5.55090795e-09] [-1.18619163e-26 -3.68358037e-26 9.93163744e-09] [-7.87088862e-27 -2.44421306e-26 6.59006606e-09] [-4.94589268e-27 -1.53588954e-26 4.14105205e-09] [-3.01186703e-28 -9.35300333e-28 2.52174864e-10] [-3.94222876e-28 -1.22421336e-27 3.30071345e-10] [ 5.10103113e-27 1.58406598e-26 -4.27094496e-09] [ 5.67959621e-27 1.76373265e-26 -4.75536067e-09] [ 5.92491995e-27 1.83991509e-26 -4.96076311e-09] [ 4.94713765e-27 1.53627615e-26 -4.14209442e-09] [ 6.62668499e-27 2.05534292e-26 -5.54159775e-09] [-6.15196307e-27 -1.91042070e-26 5.15085970e-09] [ 2.09468516e-27 6.73531460e-27 -1.80094859e-09] [-2.70415313e-27 -8.34749045e-27 2.25064313e-09] [-4.34582068e-27 -1.34954415e-26 3.63862923e-09] [-9.72138129e-27 -2.99331361e-26 8.08556728e-09] [-2.43453402e-27 -7.79067577e-27 2.08549415e-09] [-7.43631053e-29 -2.53844644e-29 2.18652270e-11] [ 1.04651661e-26 3.24484149e-26 -8.74871347e-09] [ 2.51549354e-27 7.81157307e-27 -2.10614955e-09] [ 2.88092747e-27 8.94638572e-27 -2.41211676e-09] [-8.19943980e-28 -2.54624082e-27 6.86515240e-10] [ 1.90179482e-27 5.90580296e-27 -1.59231747e-09] [ 4.62500768e-27 1.43624243e-26 -3.87238437e-09] [-2.50213883e-27 -7.77010159e-27 2.09496805e-09] [-4.55851669e-27 -1.41559443e-26 3.81671341e-09] [-5.16854510e-27 -1.60503166e-26 4.32747244e-09] [-3.80149686e-27 -1.18550502e-26 3.19634834e-09] [-3.28547084e-28 -1.02026482e-27 2.75082915e-10] [-1.22473089e-28 -3.80325957e-28 1.02543155e-10] [-4.38411500e-27 -1.36143600e-26 3.67069194e-09] [ 5.94044060e-27 1.84473485e-26 -4.97375809e-09] [ 5.17699387e-27 1.60765533e-26 -4.33454635e-09] [-2.57003155e-27 -7.98093453e-27 2.15181264e-09] [-1.24204367e-28 -3.85702240e-28 1.03992703e-10] [-1.91789277e-27 -5.95579330e-27 1.60579582e-09] [-3.77823032e-27 -1.17328555e-26 3.16340232e-09] [-4.31597086e-27 -1.34027463e-26 3.61363683e-09] [-4.32614157e-27 -1.34343303e-26 3.62215247e-09] [ 1.89082566e-27 5.87173951e-27 -1.58313331e-09] [ 8.40922402e-27 2.61138687e-26 -7.04079862e-09] [ 6.17250775e-27 1.91680060e-26 -5.16806116e-09] [-5.18720968e-27 -1.61082773e-26 4.34309975e-09] [ 2.01962746e-27 6.27171856e-27 -1.69097532e-09] [ 4.60438617e-28 1.42983866e-27 -3.85511859e-10] [-8.84417767e-27 -2.75394814e-26 7.42517108e-09] [-4.61123505e-28 -1.43196550e-27 3.86085296e-10] [ 4.18480601e-27 1.27399445e-26 -3.44995387e-09] [ 4.67914959e-27 1.44806126e-26 -3.90425021e-09] [ 6.11973992e-27 1.89791701e-26 -5.11714739e-09] [ 8.04395596e-27 2.49545996e-26 -6.72823749e-09] [-3.79543928e-27 -1.17613244e-26 3.17107808e-09] [ 9.97537517e-27 3.12328539e-26 -8.40595387e-09] [-1.04785995e-26 -3.25400740e-26 8.77342653e-09] [ 2.33728673e-28 7.25817252e-28 -1.95694218e-10] [-4.44810772e-27 -1.38130820e-26 3.72427119e-09]] stress = [-4.75490392e-12 -4.75490392e-12 -3.76567824e-11 -9.17587120e-27 1.55701362e-26 1.76349294e-27] energy per atom = -3.0800041305458996 =============================================== 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