element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_156_7a7b6c_7a7b6c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 7 Parameter values for parameter set 0: ['3.7983', '16.341284', '0.087495645', '0.23749651', '0.38747503', '0.48749555', '0.98747534', '0.63749893', '0.78752539', '0.94999481', '0.75000118', '0.599997', '0.45000152', '0.34999461', '0.20000047', '0.050006727', '0.83747531', '0.28749862', '0.93749849', '0.58749783', '0.13749728', '0.73747647', '0.43752298', '0.099997835', '0.55000537', '0.40000841', '0.25000219', '0.69999456', '0.80000114', '0.90000575', '0.18749829', '0.33749819', '0.037523214', '0.53749825', '0.88752356', '0.68750055', '0.50000158', '0.30000496', '0.65000359', '0.15000563', '2.8155325e-06', '0.84999843'] Parameter values for parameter set 1: ['3.7982', '16.344584', '0.037521553', '0.18749977', '0.38747866', '0.48747713', '0.58747794', '0.68749874', '0.88749759', '0.84999825', '0.65000491', '0.55000087', '0.44999533', '0.3499931', '0.15000464', '3.3121329e-06', '0.087496233', '0.98747612', '0.83749589', '0.73747686', '0.53752415', '0.23747748', '0.33749791', '0.94999699', '0.050005809', '0.8000059', '0.19999575', '0.69999572', '0.30000375', '0.50000028', '0.78752216', '0.13749856', '0.28752348', '0.43752416', '0.63752284', '0.93749872', '0.40000514', '0.59999699', '0.25000153', '0.75000281', '0.099996674', '0.90000634'] Parameter values for parameter set 2: ['3.7984', '16.340907', '0.13749763', '0.28747631', '0.38749652', '0.98752149', '0.83749726', '0.53749968', '0.73747622', '0.69999458', '0.24999886', '0.34999903', '0.099998021', '0.50000077', '0.80000522', '0.95000101', '0.63752295', '0.78752396', '0.4874978', '0.93747715', '0.037496614', '0.33752254', '0.18749894', '3.1945937e-06', '0.75000197', '0.5999992', '0.90000117', '0.44999968', '0.30000655', '0.15000526', '0.88749899', '0.68749852', '0.5874763', '0.43749856', '0.23749711', '0.087497159', '0.19999982', '0.40000583', '0.050005341', '0.55000091', '0.65000571', '0.84999615'] Parameter values for parameter set 3: ['3.7973', '16.355358', '0.087486885', '0.23746596', '0.33748771', '0.53746748', '0.98746565', '0.63748903', '0.78751691', '0.95000415', '0.75001008', '0.60000631', '0.50000556', '0.30001498', '0.20000447', '0.050015853', '0.7374669', '0.28751603', '0.437516', '0.13748937', '0.58751498', '0.93748901', '0.83746548', '0.90001585', '0.80001062', '0.10000567', '0.25001131', '0.70000301', '0.40001581', '0.55001488', '0.037514933', '0.18749073', '0.68749185', '0.38746641', '0.48748766', '0.8875148', '0.45001004', '0.3500036', '0.65001095', '0.15001307', '0.8500081', '1.1907801e-05'] Parameter values for parameter set 4: ['3.7985', '16.341082', '0.13749806', '0.28747964', '0.3874973', '0.98751833', '0.53748009', '0.83749829', '0.63749823', '0.95000064', '0.24999899', '0.3499977', '0.099997497', '0.49999871', '0.59999711', '0.80000396', '0.68748028', '0.78749757', '0.48749843', '0.9374794', '0.037496653', '0.33751992', '0.18749911', '0.65000259', '0.75000195', '0.90000402', '0.44999807', '2.968027e-06', '0.30000571', '0.15000619', '0.88749863', '0.73751923', '0.58752005', '0.43749893', '0.23749804', '0.087497418', '0.19999864', '0.40000511', '0.050004842', '0.55000495', '0.69999969', '0.84999705'] Parameter values for parameter set 5: ['3.7982', '16.344821', '0.037496878', '0.18747737', '0.28749802', '0.43752473', '0.63747711', '0.93747757', '0.73749754', '0.90000099', '0.69999988', '0.59999431', '0.40000501', '0.25000192', '0.15000174', '3.1548563e-06', '0.087497632', '0.88749784', '0.78747823', '0.23752159', '0.38747776', '0.48747595', '0.58749741', '0.050004562', '0.20000046', '0.34999293', '0.44999605', '0.84999774', '0.55000474', '0.74999707', '0.53752408', '0.98752116', '0.13749821', '0.6875239', '0.33749902', '0.83752288', '0.95000079', '0.80000559', '0.65000657', '0.50000105', '0.30000342', '0.099997159'] Parameter values for parameter set 6: ['3.7985', '16.340977', '0.037519562', '0.18749888', '0.33748011', '0.43749878', '0.6374792', '0.73749644', '0.88749778', '0.84999746', '0.69999932', '0.59999415', '0.40000536', '0.30000231', '0.15000642', '2.8753145e-06', '0.087496271', '0.98747806', '0.83749744', '0.68752014', '0.2374979', '0.53752134', '0.38752055', '0.94999688', '0.80000472', '0.65000661', '0.50000168', '0.34999796', '0.19999933', '0.050005232', '0.48747946', '0.28749945', '0.5874976', '0.93749882', '0.137498', '0.78749853', '0.25000142', '0.44999571', '0.099997244', '0.55000389', '0.75000112', '0.90000598'] 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', '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. 0.08749564] [0. 0. 0.23749651] [0. 0. 0.38747503] [0. 0. 0.48749555] [0. 0. 0.98747534] [0. 0. 0.63749893] [0. 0. 0.78752539] [0.33333333 0.66666667 0.83747531] [0.33333333 0.66666667 0.28749862] [0.33333333 0.66666667 0.93749849] [0.33333333 0.66666667 0.58749783] [0.33333333 0.66666667 0.13749728] [0.33333333 0.66666667 0.73747647] [0.33333333 0.66666667 0.43752298] [0.66666667 0.33333333 0.18749829] [0.66666667 0.33333333 0.33749819] [0.66666667 0.33333333 0.03752321] [0.66666667 0.33333333 0.53749825] [0.66666667 0.33333333 0.88752356] [0.66666667 0.33333333 0.68750055] [0. 0. 0.94999481] [0. 0. 0.75000118] [0. 0. 0.599997 ] [0. 0. 0.45000152] [0. 0. 0.34999461] [0. 0. 0.20000047] [0. 0. 0.05000673] [0.33333333 0.66666667 0.09999783] [0.33333333 0.66666667 0.55000537] [0.33333333 0.66666667 0.40000841] [0.33333333 0.66666667 0.25000219] [0.33333333 0.66666667 0.69999456] [0.33333333 0.66666667 0.80000114] [0.33333333 0.66666667 0.90000575] [0.66666667 0.33333333 0.50000158] [0.66666667 0.33333333 0.30000496] [0.66666667 0.33333333 0.65000359] [0.66666667 0.33333333 0.15000563] [0.66666667 0.33333333 0. ] [0.66666667 0.33333333 0.84999843]] spacegroup = 156 cell = [[3.7983, 0, 0], [-1.89915, 3.2894242911944, 0], [0, 0, 62.0691]] ========================================= Step Time Energy fmax BFGS: 0 10:37:56 -123.129323 0.203668 BFGS: 1 10:37:56 -123.131108 0.199410 BFGS: 2 10:37:56 -123.154235 0.180910 BFGS: 3 10:37:57 -123.169601 0.215837 BFGS: 4 10:37:57 -123.181679 0.238001 BFGS: 5 10:37:57 -123.191374 0.202669 BFGS: 6 10:37:57 -123.197346 0.123335 BFGS: 7 10:37:57 -123.198671 0.070684 BFGS: 8 10:37:57 -123.199442 0.048927 BFGS: 9 10:37:57 -123.199737 0.038972 BFGS: 10 10:37:57 -123.199985 0.028419 BFGS: 11 10:37:57 -123.200094 0.016069 BFGS: 12 10:37:58 -123.200127 0.008212 BFGS: 13 10:37:58 -123.200135 0.004133 BFGS: 14 10:37:58 -123.200139 0.003303 BFGS: 15 10:37:58 -123.200142 0.003084 BFGS: 16 10:37:58 -123.200144 0.003043 BFGS: 17 10:37:58 -123.200145 0.002396 BFGS: 18 10:37:58 -123.200146 0.001751 BFGS: 19 10:37:58 -123.200147 0.001735 BFGS: 20 10:37:58 -123.200147 0.001788 BFGS: 21 10:37:58 -123.200147 0.001867 BFGS: 22 10:37:58 -123.200148 0.001928 BFGS: 23 10:37:58 -123.200149 0.001911 BFGS: 24 10:37:58 -123.200149 0.001800 BFGS: 25 10:37:58 -123.200150 0.002051 BFGS: 26 10:37:58 -123.200151 0.001882 BFGS: 27 10:37:58 -123.200152 0.002032 BFGS: 28 10:37:58 -123.200153 0.003144 BFGS: 29 10:37:58 -123.200156 0.003847 BFGS: 30 10:37:58 -123.200158 0.003461 BFGS: 31 10:37:58 -123.200160 0.002409 BFGS: 32 10:37:58 -123.200161 0.002061 BFGS: 33 10:37:58 -123.200162 0.002243 BFGS: 34 10:37:58 -123.200163 0.002159 BFGS: 35 10:37:58 -123.200164 0.001631 BFGS: 36 10:37:58 -123.200165 0.001161 BFGS: 37 10:37:58 -123.200165 0.000640 BFGS: 38 10:37:58 -123.200165 0.000524 BFGS: 39 10:37:58 -123.200165 0.000368 BFGS: 40 10:37:58 -123.200165 0.000446 BFGS: 41 10:37:58 -123.200165 0.000407 BFGS: 42 10:37:58 -123.200165 0.000322 BFGS: 43 10:37:58 -123.200165 0.000232 BFGS: 44 10:37:58 -123.200165 0.000207 BFGS: 45 10:37:58 -123.200165 0.000205 BFGS: 46 10:37:58 -123.200165 0.000248 BFGS: 47 10:37:58 -123.200165 0.000264 BFGS: 48 10:37:58 -123.200165 0.000250 BFGS: 49 10:37:58 -123.200165 0.000152 BFGS: 50 10:37:58 -123.200165 0.000089 BFGS: 51 10:37:58 -123.200165 0.000066 BFGS: 52 10:37:58 -123.200165 0.000063 BFGS: 53 10:37:58 -123.200165 0.000086 BFGS: 54 10:37:58 -123.200165 0.000107 BFGS: 55 10:37:58 -123.200165 0.000091 BFGS: 56 10:37:58 -123.200165 0.000062 BFGS: 57 10:37:58 -123.200165 0.000043 BFGS: 58 10:37:58 -123.200165 0.000036 BFGS: 59 10:37:58 -123.200165 0.000038 BFGS: 60 10:37:58 -123.200165 0.000041 BFGS: 61 10:37:58 -123.200165 0.000045 BFGS: 62 10:37:58 -123.200165 0.000040 BFGS: 63 10:37:58 -123.200165 0.000032 BFGS: 64 10:37:58 -123.200165 0.000033 BFGS: 65 10:37:58 -123.200165 0.000028 BFGS: 66 10:37:58 -123.200165 0.000020 BFGS: 67 10:37:58 -123.200165 0.000014 BFGS: 68 10:37:58 -123.200165 0.000007 BFGS: 69 10:37:58 -123.200165 0.000002 BFGS: 70 10:37:58 -123.200165 0.000002 BFGS: 71 10:37:58 -123.200165 0.000001 BFGS: 72 10:37:58 -123.200165 0.000000 BFGS: 73 10:37:58 -123.200165 0.000000 BFGS: 74 10:37:58 -123.200165 0.000000 BFGS: 75 10:37:58 -123.200165 0.000000 BFGS: 76 10:37:58 -123.200165 0.000000 BFGS: 77 10:37:58 -123.200165 0.000000 BFGS: 78 10:37:58 -123.200165 0.000000 BFGS: 79 10:37:58 -123.200165 0.000000 BFGS: 80 10:37:58 -123.200165 0.000000 BFGS: 81 10:37:58 -123.200165 0.000000 BFGS: 82 10:37:58 -123.200165 0.000000 BFGS: 83 10:37:58 -123.200165 0.000000 BFGS: 84 10:37:58 -123.200165 0.000000 BFGS: 85 10:37:58 -123.200165 0.000000 BFGS: 86 10:37:58 -123.200165 0.000000 BFGS: 87 10:37:59 -123.200165 0.000000 BFGS: 88 10:37:59 -123.200165 0.000000 BFGS: 89 10:37:59 -123.200165 0.000000 BFGS: 90 10:37:59 -123.200165 0.000000 BFGS: 91 10:37:59 -123.200165 0.000000 BFGS: 92 10:37:59 -123.200165 0.000000 BFGS: 93 10:37:59 -123.200165 0.000000 BFGS: 94 10:37:59 -123.200165 0.000000 BFGS: 95 10:37:59 -123.200165 0.000000 BFGS: 96 10:37:59 -123.200165 0.000000 BFGS: 97 10:37:59 -123.200165 0.000000 BFGS: 98 10:37:59 -123.200165 0.000000 BFGS: 99 10:37:59 -123.200165 0.000000 BFGS: 100 10:37:59 -123.200165 0.000000 BFGS: 101 10:37:59 -123.200165 0.000000 BFGS: 102 10:37:59 -123.200165 0.000000 BFGS: 103 10:37:59 -123.200165 0.000000 BFGS: 104 10:37:59 -123.200165 0.000000 BFGS: 105 10:37:59 -123.200165 0.000000 BFGS: 106 10:37:59 -123.200165 0.000000 BFGS: 107 10:37:59 -123.200165 0.000000 BFGS: 108 10:37:59 -123.200165 0.000000 BFGS: 109 10:37:59 -123.200165 0.000000 BFGS: 110 10:37:59 -123.200165 0.000000 BFGS: 111 10:37:59 -123.200165 0.000000 BFGS: 112 10:37:59 -123.200165 0.000000 BFGS: 113 10:37:59 -123.200165 0.000000 BFGS: 114 10:37:59 -123.200165 0.000000 BFGS: 115 10:37:59 -123.200165 0.000000 BFGS: 116 10:37:59 -123.200165 0.000000 BFGS: 117 10:37:59 -123.200165 0.000000 BFGS: 118 10:37:59 -123.200165 0.000000 BFGS: 119 10:37:59 -123.200165 0.000000 BFGS: 120 10:37:59 -123.200165 0.000000 BFGS: 121 10:37:59 -123.200165 0.000000 BFGS: 122 10:37:59 -123.200165 0.000000 BFGS: 123 10:37:59 -123.200165 0.000000 BFGS: 124 10:37:59 -123.200165 0.000000 BFGS: 125 10:37:59 -123.200165 0.000000 BFGS: 126 10:37:59 -123.200165 0.000000 BFGS: 127 10:37:59 -123.200165 0.000000 BFGS: 128 10:37:59 -123.200165 0.000000 BFGS: 129 10:37:59 -123.200165 0.000000 BFGS: 130 10:38:00 -123.200165 0.000000 BFGS: 131 10:38:00 -123.200165 0.000000 BFGS: 132 10:38:00 -123.200165 0.000000 BFGS: 133 10:38:00 -123.200165 0.000000 BFGS: 134 10:38:00 -123.200165 0.000000 BFGS: 135 10:38:00 -123.200165 0.000000 BFGS: 136 10:38:00 -123.200165 0.000000 BFGS: 137 10:38:00 -123.200165 0.000000 BFGS: 138 10:38:00 -123.200165 0.000000 BFGS: 139 10:38:00 -123.200165 0.000000 BFGS: 140 10:38:00 -123.200165 0.000000 BFGS: 141 10:38:00 -123.200165 0.000000 BFGS: 142 10:38:00 -123.200165 0.000000 BFGS: 143 10:38:00 -123.200165 0.000000 BFGS: 144 10:38:00 -123.200165 0.000000 BFGS: 145 10:38:00 -123.200165 0.000000 BFGS: 146 10:38:00 -123.200165 0.000000 BFGS: 147 10:38:00 -123.200165 0.000000 BFGS: 148 10:38:00 -123.200165 0.000000 BFGS: 149 10:38:00 -123.200165 0.000000 BFGS: 150 10:38:00 -123.200165 0.000000 BFGS: 151 10:38:00 -123.200165 0.000000 BFGS: 152 10:38:00 -123.200165 0.000000 BFGS: 153 10:38:00 -123.200165 0.000000 BFGS: 154 10:38:00 -123.200165 0.000000 BFGS: 155 10:38:00 -123.200165 0.000000 BFGS: 156 10:38:00 -123.200165 0.000000 BFGS: 157 10:38:00 -123.200165 0.000000 BFGS: 158 10:38:00 -123.200165 0.000000 BFGS: 159 10:38:00 -123.200165 0.000000 BFGS: 160 10:38:00 -123.200165 0.000000 BFGS: 161 10:38:00 -123.200165 0.000000 BFGS: 162 10:38:00 -123.200165 0.000000 BFGS: 163 10:38:00 -123.200165 0.000000 BFGS: 164 10:38:00 -123.200165 0.000000 BFGS: 165 10:38:00 -123.200165 0.000000 BFGS: 166 10:38:00 -123.200165 0.000000 BFGS: 167 10:38:00 -123.200165 0.000000 BFGS: 168 10:38:00 -123.200165 0.000000 BFGS: 169 10:38:00 -123.200165 0.000000 BFGS: 170 10:38:00 -123.200165 0.000000 BFGS: 171 10:38:00 -123.200165 0.000000 BFGS: 172 10:38:00 -123.200165 0.000000 BFGS: 173 10:38:00 -123.200165 0.000000 BFGS: 174 10:38:00 -123.200165 0.000000 BFGS: 175 10:38:00 -123.200165 0.000000 BFGS: 176 10:38:00 -123.200165 0.000000 BFGS: 177 10:38:00 -123.200165 0.000000 BFGS: 178 10:38:00 -123.200165 0.000000 BFGS: 179 10:38:00 -123.200165 0.000000 BFGS: 180 10:38:00 -123.200165 0.000000 BFGS: 181 10:38:00 -123.200165 0.000000 BFGS: 182 10:38:00 -123.200165 0.000000 BFGS: 183 10:38:00 -123.200165 0.000000 BFGS: 184 10:38:00 -123.200165 0.000000 BFGS: 185 10:38:00 -123.200165 0.000000 BFGS: 186 10:38:00 -123.200165 0.000000 BFGS: 187 10:38:00 -123.200165 0.000000 BFGS: 188 10:38:00 -123.200165 0.000000 BFGS: 189 10:38:00 -123.200165 0.000000 BFGS: 190 10:38:00 -123.200165 0.000000 BFGS: 191 10:38:00 -123.200165 0.000000 BFGS: 192 10:38:00 -123.200165 0.000000 BFGS: 193 10:38:00 -123.200165 0.000000 BFGS: 194 10:38:00 -123.200165 0.000000 BFGS: 195 10:38:00 -123.200165 0.000000 BFGS: 196 10:38:00 -123.200165 0.000000 BFGS: 197 10:38:00 -123.200165 0.000000 BFGS: 198 10:38:00 -123.200165 0.000000 BFGS: 199 10:38:00 -123.200165 0.000000 BFGS: 200 10:38:00 -123.200165 0.000000 BFGS: 201 10:38:00 -123.200165 0.000000 BFGS: 202 10:38:00 -123.200165 0.000000 BFGS: 203 10:38:00 -123.200165 0.000000 BFGS: 204 10:38:00 -123.200165 0.000000 BFGS: 205 10:38:00 -123.200165 0.000000 BFGS: 206 10:38:00 -123.200165 0.000000 BFGS: 207 10:38:01 -123.200165 0.000000 BFGS: 208 10:38:01 -123.200165 0.000000 BFGS: 209 10:38:01 -123.200165 0.000000 BFGS: 210 10:38:01 -123.200165 0.000000 BFGS: 211 10:38:01 -123.200165 0.000000 BFGS: 212 10:38:01 -123.200165 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-123.200165 0.000000 BFGS: 1086 10:38:12 -123.200165 0.000000 BFGS: 1087 10:38:12 -123.200165 0.000000 BFGS: 1088 10:38:12 -123.200165 0.000000 BFGS: 1089 10:38:12 -123.200165 0.000000 BFGS: 1090 10:38:12 -123.200165 0.000000 BFGS: 1091 10:38:12 -123.200165 0.000000 BFGS: 1092 10:38:12 -123.200165 0.000000 BFGS: 1093 10:38:12 -123.200165 0.000000 BFGS: 1094 10:38:12 -123.200165 0.000000 BFGS: 1095 10:38:12 -123.200165 0.000000 BFGS: 1096 10:38:12 -123.200165 0.000000 BFGS: 1097 10:38:12 -123.200165 0.000000 BFGS: 1098 10:38:12 -123.200165 0.000000 BFGS: 1099 10:38:12 -123.200165 0.000000 BFGS: 1100 10:38:12 -123.200165 0.000000 BFGS: 1101 10:38:12 -123.200165 0.000000 BFGS: 1102 10:38:12 -123.200165 0.000000 BFGS: 1103 10:38:12 -123.200165 0.000000 BFGS: 1104 10:38:12 -123.200165 0.000000 BFGS: 1105 10:38:12 -123.200165 0.000000 BFGS: 1106 10:38:12 -123.200165 0.000000 BFGS: 1107 10:38:12 -123.200165 0.000000 BFGS: 1108 10:38:12 -123.200165 0.000000 BFGS: 1109 10:38:12 -123.200165 0.000000 BFGS: 1110 10:38:12 -123.200165 0.000000 BFGS: 1111 10:38:12 -123.200165 0.000000 BFGS: 1112 10:38:12 -123.200165 0.000000 BFGS: 1113 10:38:12 -123.200165 0.000000 BFGS: 1114 10:38:12 -123.200165 0.000000 BFGS: 1115 10:38:12 -123.200165 0.000000 BFGS: 1116 10:38:12 -123.200165 0.000000 BFGS: 1117 10:38:12 -123.200165 0.000000 BFGS: 1118 10:38:12 -123.200165 0.000000 BFGS: 1119 10:38:12 -123.200165 0.000000 BFGS: 1120 10:38:12 -123.200165 0.000000 BFGS: 1121 10:38:12 -123.200165 0.000000 BFGS: 1122 10:38:12 -123.200165 0.000000 BFGS: 1123 10:38:12 -123.200165 0.000000 BFGS: 1124 10:38:13 -123.200165 0.000000 BFGS: 1125 10:38:13 -123.200165 0.000000 BFGS: 1126 10:38:13 -123.200165 0.000000 BFGS: 1127 10:38:13 -123.200165 0.000000 BFGS: 1128 10:38:13 -123.200165 0.000000 BFGS: 1129 10:38:13 -123.200165 0.000000 BFGS: 1130 10:38:13 -123.200165 0.000000 BFGS: 1131 10:38:13 -123.200165 0.000000 BFGS: 1132 10:38:13 -123.200165 0.000000 BFGS: 1133 10:38:13 -123.200165 0.000000 BFGS: 1134 10:38:13 -123.200165 0.000000 BFGS: 1135 10:38:13 -123.200165 0.000000 BFGS: 1136 10:38:13 -123.200165 0.000000 BFGS: 1137 10:38:13 -123.200165 0.000000 BFGS: 1138 10:38:13 -123.200165 0.000000 BFGS: 1139 10:38:13 -123.200165 0.000000 BFGS: 1140 10:38:13 -123.200165 0.000000 BFGS: 1141 10:38:13 -123.200165 0.000000 BFGS: 1142 10:38:13 -123.200165 0.000000 BFGS: 1143 10:38:13 -123.200165 0.000000 BFGS: 1144 10:38:13 -123.200165 0.000000 BFGS: 1145 10:38:13 -123.200165 0.000000 BFGS: 1146 10:38:13 -123.200165 0.000000 BFGS: 1147 10:38:13 -123.200165 0.000000 BFGS: 1148 10:38:13 -123.200165 0.000000 BFGS: 1149 10:38:13 -123.200165 0.000000 BFGS: 1150 10:38:13 -123.200165 0.000000 BFGS: 1151 10:38:13 -123.200165 0.000000 BFGS: 1152 10:38:13 -123.200165 0.000000 BFGS: 1153 10:38:13 -123.200165 0.000000 BFGS: 1154 10:38:13 -123.200165 0.000000 BFGS: 1155 10:38:13 -123.200165 0.000000 BFGS: 1156 10:38:13 -123.200165 0.000000 BFGS: 1157 10:38:13 -123.200165 0.000000 BFGS: 1158 10:38:13 -123.200165 0.000000 BFGS: 1159 10:38:13 -123.200165 0.000000 BFGS: 1160 10:38:13 -123.200165 0.000000 Minimization converged after 1160 steps. Maximum force component: 9.942235840165735e-09 eV/Angstrom Maximum stress component: 1.9947154988512282e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.17911753e-38 0.00000000e+00 8.74999308e-02] [0.00000000e+00 2.75543826e-36 2.37499931e-01] [0.00000000e+00 5.78784068e-37 3.87499930e-01] [1.36457089e-36 0.00000000e+00 4.87499929e-01] [1.59057205e-36 0.00000000e+00 9.87499930e-01] [3.87920331e-37 0.00000000e+00 6.37499929e-01] [4.67802666e-36 0.00000000e+00 7.87499929e-01] [3.33333333e-01 6.66666667e-01 8.37499929e-01] [3.33333333e-01 6.66666667e-01 2.87499930e-01] [3.33333333e-01 6.66666667e-01 9.37499930e-01] [3.33333333e-01 6.66666667e-01 5.87499929e-01] [3.33333333e-01 6.66666667e-01 1.37499931e-01] [3.33333333e-01 6.66666667e-01 7.37499929e-01] [3.33333333e-01 6.66666667e-01 4.37499929e-01] [6.66666667e-01 3.33333333e-01 1.87499931e-01] [6.66666667e-01 3.33333333e-01 3.37499930e-01] [6.66666667e-01 3.33333333e-01 3.74999307e-02] [6.66666667e-01 3.33333333e-01 5.37499929e-01] [6.66666667e-01 3.33333333e-01 8.87499930e-01] [6.66666667e-01 3.33333333e-01 6.87499929e-01] [0.00000000e+00 7.90413090e-36 9.49999930e-01] [2.90710029e-37 1.26409281e-36 7.49999929e-01] [0.00000000e+00 3.19574026e-36 5.99999929e-01] [0.00000000e+00 3.48690770e-36 4.49999929e-01] [0.00000000e+00 1.61207342e-36 3.49999930e-01] [0.00000000e+00 4.91788917e-37 1.99999931e-01] [0.00000000e+00 7.43897315e-37 4.99999308e-02] [3.33333333e-01 6.66666667e-01 9.99999309e-02] [3.33333333e-01 6.66666667e-01 5.49999929e-01] [3.33333333e-01 6.66666667e-01 3.99999930e-01] [3.33333333e-01 6.66666667e-01 2.49999931e-01] [3.33333333e-01 6.66666667e-01 6.99999929e-01] [3.33333333e-01 6.66666667e-01 7.99999929e-01] [3.33333333e-01 6.66666667e-01 8.99999930e-01] [6.66666667e-01 3.33333333e-01 4.99999929e-01] [6.66666667e-01 3.33333333e-01 2.99999930e-01] [6.66666667e-01 3.33333333e-01 6.49999929e-01] [6.66666667e-01 3.33333333e-01 1.49999931e-01] [6.66666667e-01 3.33333333e-01 9.99999931e-01] [6.66666667e-01 3.33333333e-01 8.49999930e-01]] cellpar = Cell([[3.822618442639439, 2.4207373942462033e-18, 3.697328709862113e-24], [-1.9113092213197196, 3.310484680300861, 7.394657419724227e-24], [6.038026446109039e-23, 1.7430280970176684e-22, 62.42309776519595]]) forces = [[-8.04969633e-30 -2.40322269e-32 -8.60666591e-09] [ 3.21577696e-29 -2.78784008e-29 -7.97677061e-09] [-8.04153670e-30 -4.77400980e-34 -1.70971702e-10] [ 5.98954863e-33 1.72903376e-32 6.19219182e-09] [-5.31562593e-33 -1.53448903e-32 -5.49546843e-09] [ 1.60914159e-29 -1.39030262e-29 8.96669396e-09] [-4.01474854e-30 1.71389778e-32 6.13798534e-09] [ 2.90412787e-33 8.38349503e-33 3.00238264e-09] [-5.24604011e-33 -1.51440133e-32 -5.42352832e-09] [-2.81476967e-29 2.78477642e-29 -2.99511734e-09] [-3.21559936e-29 2.78835274e-29 9.81276367e-09] [-9.43194861e-33 -2.72276903e-32 -9.75105783e-09] [-2.41169241e-29 2.78768827e-29 7.43310087e-09] [ 2.81476239e-29 -2.78479745e-29 2.91978855e-09] [-8.06315384e-33 -2.32763202e-32 -8.33595290e-09] [-2.57045291e-33 -7.42025840e-33 -2.65741852e-09] [-1.60903959e-29 1.39059707e-29 -7.91215111e-09] [ 7.11708038e-33 2.05452414e-32 7.35787112e-09] [ 1.24451552e-34 3.59260685e-34 1.28662096e-10] [ 9.28075943e-33 2.67912448e-32 9.59475349e-09] [-4.99474831e-33 -1.44185964e-32 -5.16373462e-09] [ 2.81505477e-29 -2.78395342e-29 5.94252453e-09] [ 9.26986175e-33 2.67597859e-32 9.58348711e-09] [ 8.04531003e-30 1.13700876e-32 4.07197158e-09] [-1.56377140e-33 -4.51421921e-33 -1.61667817e-09] [-7.76213680e-33 -2.24073589e-32 -8.02475161e-09] [-8.85695912e-33 -2.55678387e-32 -9.15661483e-09] [ 3.21566909e-29 -2.78815145e-29 -9.09191260e-09] [ 8.02538944e-33 2.31673038e-32 8.29691082e-09] [-8.03931476e-30 5.93677687e-33 2.12613901e-09] [-6.26993279e-33 -1.80997369e-32 -6.48206216e-09] [ 8.39983678e-33 2.42482401e-32 8.68402676e-09] [ 4.02494357e-30 1.22915349e-32 4.40196968e-09] [-1.26538108e-33 -3.65284054e-33 -1.30819246e-09] [ 6.40298202e-33 1.84838170e-32 6.61961282e-09] [-3.38885010e-33 -9.78276759e-33 -3.50350438e-09] [ 8.84997427e-33 2.55476751e-32 9.14939366e-09] [-9.61687021e-33 -2.77615130e-32 -9.94223584e-09] [-6.70550310e-33 -1.93571201e-32 -6.93236903e-09] [ 1.20840796e-34 3.48837330e-34 1.24929178e-10]] stress = [ 1.72279575e-11 1.72279575e-11 -1.99471550e-11 5.24134520e-30 1.81565524e-30 -6.04434143e-27] energy per atom = -3.080004130545886 =============================================== ==== 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', '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. 0.03752155] [0. 0. 0.18749977] [0. 0. 0.38747866] [0. 0. 0.48747713] [0. 0. 0.58747794] [0. 0. 0.68749874] [0. 0. 0.88749759] [0.33333333 0.66666667 0.08749623] [0.33333333 0.66666667 0.98747612] [0.33333333 0.66666667 0.83749589] [0.33333333 0.66666667 0.73747686] [0.33333333 0.66666667 0.53752415] [0.33333333 0.66666667 0.23747748] [0.33333333 0.66666667 0.33749791] [0.66666667 0.33333333 0.78752216] [0.66666667 0.33333333 0.13749856] [0.66666667 0.33333333 0.28752348] [0.66666667 0.33333333 0.43752416] [0.66666667 0.33333333 0.63752284] [0.66666667 0.33333333 0.93749872] [0. 0. 0.84999825] [0. 0. 0.65000491] [0. 0. 0.55000087] [0. 0. 0.44999533] [0. 0. 0.3499931 ] [0. 0. 0.15000464] [0. 0. 0. ] [0.33333333 0.66666667 0.94999699] [0.33333333 0.66666667 0.05000581] [0.33333333 0.66666667 0.8000059 ] [0.33333333 0.66666667 0.19999575] [0.33333333 0.66666667 0.69999572] [0.33333333 0.66666667 0.30000375] [0.33333333 0.66666667 0.50000028] [0.66666667 0.33333333 0.40000514] [0.66666667 0.33333333 0.59999699] [0.66666667 0.33333333 0.25000153] [0.66666667 0.33333333 0.75000281] [0.66666667 0.33333333 0.09999667] [0.66666667 0.33333333 0.90000634]] spacegroup = 156 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 62.08]] ========================================= Step Time Energy fmax BFGS: 0 10:38:16 -123.130136 0.204333 BFGS: 1 10:38:16 -123.131982 0.199230 BFGS: 2 10:38:16 -123.152025 0.196368 BFGS: 3 10:38:17 -123.164107 0.230217 BFGS: 4 10:38:17 -123.177997 0.235674 BFGS: 5 10:38:17 -123.190214 0.183153 BFGS: 6 10:38:17 -123.197454 0.093060 BFGS: 7 10:38:17 -123.198442 0.069684 BFGS: 8 10:38:17 -123.199337 0.049640 BFGS: 9 10:38:17 -123.199727 0.036126 BFGS: 10 10:38:17 -123.200006 0.020780 BFGS: 11 10:38:17 -123.200091 0.013536 BFGS: 12 10:38:17 -123.200117 0.008166 BFGS: 13 10:38:17 -123.200125 0.005234 BFGS: 14 10:38:17 -123.200128 0.003307 BFGS: 15 10:38:17 -123.200129 0.003092 BFGS: 16 10:38:17 -123.200131 0.003288 BFGS: 17 10:38:17 -123.200133 0.002444 BFGS: 18 10:38:17 -123.200134 0.002304 BFGS: 19 10:38:17 -123.200135 0.002272 BFGS: 20 10:38:17 -123.200136 0.002292 BFGS: 21 10:38:17 -123.200136 0.002709 BFGS: 22 10:38:17 -123.200138 0.003005 BFGS: 23 10:38:17 -123.200139 0.002357 BFGS: 24 10:38:17 -123.200140 0.002194 BFGS: 25 10:38:17 -123.200141 0.002731 BFGS: 26 10:38:17 -123.200143 0.003120 BFGS: 27 10:38:17 -123.200145 0.003915 BFGS: 28 10:38:17 -123.200149 0.004641 BFGS: 29 10:38:17 -123.200153 0.003981 BFGS: 30 10:38:17 -123.200155 0.002586 BFGS: 31 10:38:17 -123.200157 0.002393 BFGS: 32 10:38:17 -123.200158 0.002354 BFGS: 33 10:38:17 -123.200160 0.002616 BFGS: 34 10:38:17 -123.200161 0.002703 BFGS: 35 10:38:17 -123.200163 0.001917 BFGS: 36 10:38:17 -123.200164 0.001461 BFGS: 37 10:38:17 -123.200164 0.001068 BFGS: 38 10:38:17 -123.200165 0.000835 BFGS: 39 10:38:17 -123.200165 0.000792 BFGS: 40 10:38:17 -123.200165 0.000756 BFGS: 41 10:38:17 -123.200165 0.000647 BFGS: 42 10:38:17 -123.200165 0.000552 BFGS: 43 10:38:17 -123.200165 0.000398 BFGS: 44 10:38:17 -123.200165 0.000327 BFGS: 45 10:38:17 -123.200165 0.000306 BFGS: 46 10:38:18 -123.200165 0.000213 BFGS: 47 10:38:18 -123.200165 0.000122 BFGS: 48 10:38:18 -123.200165 0.000078 BFGS: 49 10:38:18 -123.200165 0.000066 BFGS: 50 10:38:18 -123.200165 0.000068 BFGS: 51 10:38:18 -123.200165 0.000079 BFGS: 52 10:38:18 -123.200165 0.000079 BFGS: 53 10:38:18 -123.200165 0.000070 BFGS: 54 10:38:18 -123.200165 0.000064 BFGS: 55 10:38:18 -123.200165 0.000058 BFGS: 56 10:38:18 -123.200165 0.000071 BFGS: 57 10:38:18 -123.200165 0.000070 BFGS: 58 10:38:18 -123.200165 0.000051 BFGS: 59 10:38:18 -123.200165 0.000046 BFGS: 60 10:38:18 -123.200165 0.000036 BFGS: 61 10:38:18 -123.200165 0.000020 BFGS: 62 10:38:18 -123.200165 0.000017 BFGS: 63 10:38:18 -123.200165 0.000018 BFGS: 64 10:38:18 -123.200165 0.000028 BFGS: 65 10:38:18 -123.200165 0.000040 BFGS: 66 10:38:18 -123.200165 0.000040 BFGS: 67 10:38:18 -123.200165 0.000026 BFGS: 68 10:38:18 -123.200165 0.000010 BFGS: 69 10:38:18 -123.200165 0.000003 BFGS: 70 10:38:18 -123.200165 0.000002 BFGS: 71 10:38:18 -123.200165 0.000001 BFGS: 72 10:38:18 -123.200165 0.000000 BFGS: 73 10:38:18 -123.200165 0.000000 BFGS: 74 10:38:18 -123.200165 0.000000 BFGS: 75 10:38:18 -123.200165 0.000000 BFGS: 76 10:38:18 -123.200165 0.000000 BFGS: 77 10:38:18 -123.200165 0.000000 BFGS: 78 10:38:18 -123.200165 0.000000 BFGS: 79 10:38:18 -123.200165 0.000000 BFGS: 80 10:38:18 -123.200165 0.000000 BFGS: 81 10:38:18 -123.200165 0.000000 BFGS: 82 10:38:18 -123.200165 0.000000 BFGS: 83 10:38:18 -123.200165 0.000000 BFGS: 84 10:38:18 -123.200165 0.000000 BFGS: 85 10:38:18 -123.200165 0.000000 BFGS: 86 10:38:18 -123.200165 0.000000 BFGS: 87 10:38:18 -123.200165 0.000000 BFGS: 88 10:38:18 -123.200165 0.000000 BFGS: 89 10:38:18 -123.200165 0.000000 BFGS: 90 10:38:18 -123.200165 0.000000 BFGS: 91 10:38:18 -123.200165 0.000000 BFGS: 92 10:38:18 -123.200165 0.000000 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0.000000 BFGS: 1334 10:38:38 -123.200165 0.000000 BFGS: 1335 10:38:38 -123.200165 0.000000 BFGS: 1336 10:38:38 -123.200165 0.000000 Minimization converged after 1336 steps. Maximum force component: 9.939871738195993e-09 eV/Angstrom Maximum stress component: 1.7851629662165566e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 1.31535186e-42 3.74999179e-02] [0.00000000e+00 2.90645953e-35 1.87499917e-01] [3.57796833e-36 0.00000000e+00 3.87499918e-01] [5.01166972e-36 0.00000000e+00 4.87499918e-01] [0.00000000e+00 2.84861895e-36 5.87499919e-01] [4.74610579e-36 0.00000000e+00 6.87499919e-01] [0.00000000e+00 8.27254149e-36 8.87499919e-01] [3.33333333e-01 6.66666667e-01 8.74999176e-02] [3.33333333e-01 6.66666667e-01 9.87499918e-01] [3.33333333e-01 6.66666667e-01 8.37499919e-01] [3.33333333e-01 6.66666667e-01 7.37499919e-01] [3.33333333e-01 6.66666667e-01 5.37499919e-01] [3.33333333e-01 6.66666667e-01 2.37499917e-01] [3.33333333e-01 6.66666667e-01 3.37499917e-01] [6.66666667e-01 3.33333333e-01 7.87499919e-01] [6.66666667e-01 3.33333333e-01 1.37499917e-01] [6.66666667e-01 3.33333333e-01 2.87499917e-01] [6.66666667e-01 3.33333333e-01 4.37499918e-01] [6.66666667e-01 3.33333333e-01 6.37499919e-01] [6.66666667e-01 3.33333333e-01 9.37499919e-01] [0.00000000e+00 1.25934996e-36 8.49999919e-01] [1.03997580e-36 0.00000000e+00 6.49999919e-01] [0.00000000e+00 2.51751420e-36 5.49999919e-01] [1.09791663e-36 0.00000000e+00 4.49999918e-01] [0.00000000e+00 0.00000000e+00 3.49999917e-01] [0.00000000e+00 1.58695564e-37 1.49999917e-01] [0.00000000e+00 7.94759690e-37 9.99999918e-01] [3.33333333e-01 6.66666667e-01 9.49999918e-01] [3.33333333e-01 6.66666667e-01 4.99999178e-02] [3.33333333e-01 6.66666667e-01 7.99999919e-01] [3.33333333e-01 6.66666667e-01 1.99999917e-01] [3.33333333e-01 6.66666667e-01 6.99999919e-01] [3.33333333e-01 6.66666667e-01 2.99999917e-01] [3.33333333e-01 6.66666667e-01 4.99999918e-01] [6.66666667e-01 3.33333333e-01 3.99999918e-01] [6.66666667e-01 3.33333333e-01 5.99999919e-01] [6.66666667e-01 3.33333333e-01 2.49999917e-01] [6.66666667e-01 3.33333333e-01 7.49999919e-01] [6.66666667e-01 3.33333333e-01 9.99999175e-02] [6.66666667e-01 3.33333333e-01 8.99999919e-01]] cellpar = Cell([[3.822618442618057, 9.069102166395829e-19, 2.0583502638402443e-34], [-1.9113092213090286, 3.3104846802819217, 4.116700895730673e-34], [3.361445197420079e-33, 9.703653137097458e-33, 62.42309776537001]]) forces = [[ 1.79128153e-43 5.17098259e-43 3.32646630e-09] [ 4.48978126e-43 1.29608777e-42 8.33766543e-09] [ 3.14131664e-43 9.06819693e-43 5.83352409e-09] [ 2.11771459e-44 6.11331336e-44 3.93266281e-10] [-2.48012037e-43 -7.15948836e-43 -4.60566176e-09] [-5.35255944e-43 -1.54515029e-42 -9.93987174e-09] [-2.64972817e-43 -7.64910375e-43 -4.92062880e-09] [ 2.41241140e-29 -2.78561274e-29 5.39323456e-09] [-6.26445105e-44 -1.80839063e-43 -1.16332832e-09] [-4.35786017e-43 -1.25800544e-42 -8.09268382e-09] [ 3.21654853e-29 -2.78561274e-29 -9.11293291e-09] [-1.34059775e-43 -3.86997103e-43 -2.48953231e-09] [ 8.04137132e-30 1.37742381e-42 8.86088368e-09] [ 4.57762356e-43 1.32144565e-42 8.50079136e-09] [-2.41241140e-29 2.78561274e-29 -8.61438170e-09] [ 3.46673730e-43 1.00076052e-42 6.43784053e-09] [-3.21654853e-29 2.78561274e-29 9.12243771e-09] [ 1.58397174e-43 4.57253100e-43 2.94148550e-09] [-3.89181494e-43 -1.12346982e-42 -7.22722312e-09] [ 2.81447996e-29 -2.78561274e-29 -4.09750423e-09] [-3.94955199e-43 -1.14013706e-42 -7.33444264e-09] [-3.97825663e-43 -1.14842338e-42 -7.38774807e-09] [-2.40720830e-43 -6.94900943e-43 -4.47026176e-09] [ 8.50764562e-44 2.45594491e-43 1.57989663e-09] [ 3.59263717e-43 1.03710467e-42 6.67164057e-09] [ 4.30954239e-43 1.24405730e-42 8.00295617e-09] [ 4.93156266e-44 1.42361903e-43 9.15806743e-10] [-2.81447996e-29 2.78561274e-29 -1.60887866e-10] [ 1.41119260e-43 4.07376076e-43 2.62062919e-09] [-2.81447996e-29 2.78561274e-29 -7.79722208e-09] [ 4.94962788e-43 1.42883401e-42 9.19161512e-09] [-4.85015029e-43 -1.40011731e-42 -9.00688209e-09] [-4.02068566e-30 1.16513339e-42 7.49524882e-09] [-4.84610724e-44 -1.39895018e-43 -8.99937402e-10] [ 2.84664929e-43 8.21756587e-43 5.28631754e-09] [-3.75719017e-43 -1.08460701e-42 -6.97722068e-09] [ 5.34902787e-43 1.54413081e-42 9.93331350e-09] [-2.41241140e-29 2.78561274e-29 -9.78285728e-09] [ 3.21654853e-29 -2.78561274e-29 6.94621902e-09] [-1.99782819e-43 -5.76723125e-43 -3.71002998e-09]] stress = [ 9.92608416e-12 9.92608416e-12 -1.78516297e-11 2.61139227e-40 9.04612819e-41 2.38006261e-27] energy per atom = -3.080004130545882 =============================================== ==== 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', '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. 0.13749763] [0. 0. 0.28747631] [0. 0. 0.38749652] [0. 0. 0.98752149] [0. 0. 0.83749726] [0. 0. 0.53749968] [0. 0. 0.73747622] [0.33333333 0.66666667 0.63752295] [0.33333333 0.66666667 0.78752396] [0.33333333 0.66666667 0.4874978 ] [0.33333333 0.66666667 0.93747715] [0.33333333 0.66666667 0.03749661] [0.33333333 0.66666667 0.33752254] [0.33333333 0.66666667 0.18749894] [0.66666667 0.33333333 0.88749899] [0.66666667 0.33333333 0.68749852] [0.66666667 0.33333333 0.5874763 ] [0.66666667 0.33333333 0.43749856] [0.66666667 0.33333333 0.23749711] [0.66666667 0.33333333 0.08749716] [0. 0. 0.69999458] [0. 0. 0.24999886] [0. 0. 0.34999903] [0. 0. 0.09999802] [0. 0. 0.50000077] [0. 0. 0.80000522] [0. 0. 0.95000101] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.75000197] [0.33333333 0.66666667 0.5999992 ] [0.33333333 0.66666667 0.90000117] [0.33333333 0.66666667 0.44999968] [0.33333333 0.66666667 0.30000655] [0.33333333 0.66666667 0.15000526] [0.66666667 0.33333333 0.19999982] [0.66666667 0.33333333 0.40000583] [0.66666667 0.33333333 0.05000534] [0.66666667 0.33333333 0.55000091] [0.66666667 0.33333333 0.65000571] [0.66666667 0.33333333 0.84999615]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 62.0693]] ========================================= Step Time Energy fmax BFGS: 0 10:38:42 -123.129775 0.202811 BFGS: 1 10:38:43 -123.131552 0.198628 BFGS: 2 10:38:43 -123.154363 0.179329 BFGS: 3 10:38:43 -123.169377 0.205731 BFGS: 4 10:38:43 -123.181436 0.225578 BFGS: 5 10:38:43 -123.191432 0.191904 BFGS: 6 10:38:43 -123.197834 0.098944 BFGS: 7 10:38:43 -123.199073 0.048272 BFGS: 8 10:38:43 -123.199651 0.031040 BFGS: 9 10:38:43 -123.199836 0.024902 BFGS: 10 10:38:43 -123.200006 0.019856 BFGS: 11 10:38:43 -123.200089 0.014312 BFGS: 12 10:38:43 -123.200120 0.009195 BFGS: 13 10:38:43 -123.200130 0.007095 BFGS: 14 10:38:43 -123.200136 0.004026 BFGS: 15 10:38:43 -123.200140 0.004965 BFGS: 16 10:38:43 -123.200144 0.005420 BFGS: 17 10:38:43 -123.200146 0.003914 BFGS: 18 10:38:43 -123.200147 0.001624 BFGS: 19 10:38:43 -123.200148 0.001645 BFGS: 20 10:38:43 -123.200148 0.001737 BFGS: 21 10:38:44 -123.200149 0.001853 BFGS: 22 10:38:44 -123.200149 0.001951 BFGS: 23 10:38:44 -123.200150 0.001965 BFGS: 24 10:38:44 -123.200150 0.002016 BFGS: 25 10:38:44 -123.200151 0.001996 BFGS: 26 10:38:44 -123.200152 0.001563 BFGS: 27 10:38:44 -123.200153 0.002147 BFGS: 28 10:38:44 -123.200154 0.003665 BFGS: 29 10:38:44 -123.200156 0.004891 BFGS: 30 10:38:44 -123.200158 0.004819 BFGS: 31 10:38:44 -123.200160 0.003034 BFGS: 32 10:38:44 -123.200161 0.002249 BFGS: 33 10:38:44 -123.200162 0.002060 BFGS: 34 10:38:44 -123.200163 0.001555 BFGS: 35 10:38:44 -123.200164 0.001897 BFGS: 36 10:38:44 -123.200164 0.001492 BFGS: 37 10:38:44 -123.200165 0.000961 BFGS: 38 10:38:44 -123.200165 0.000640 BFGS: 39 10:38:44 -123.200165 0.000509 BFGS: 40 10:38:44 -123.200165 0.000569 BFGS: 41 10:38:44 -123.200165 0.000521 BFGS: 42 10:38:44 -123.200165 0.000447 BFGS: 43 10:38:44 -123.200165 0.000386 BFGS: 44 10:38:44 -123.200165 0.000318 BFGS: 45 10:38:44 -123.200165 0.000248 BFGS: 46 10:38:44 -123.200165 0.000234 BFGS: 47 10:38:44 -123.200165 0.000210 BFGS: 48 10:38:44 -123.200165 0.000149 BFGS: 49 10:38:44 -123.200165 0.000124 BFGS: 50 10:38:44 -123.200165 0.000070 BFGS: 51 10:38:45 -123.200165 0.000072 BFGS: 52 10:38:45 -123.200165 0.000078 BFGS: 53 10:38:45 -123.200165 0.000107 BFGS: 54 10:38:45 -123.200165 0.000127 BFGS: 55 10:38:45 -123.200165 0.000085 BFGS: 56 10:38:45 -123.200165 0.000033 BFGS: 57 10:38:45 -123.200165 0.000015 BFGS: 58 10:38:45 -123.200165 0.000009 BFGS: 59 10:38:45 -123.200165 0.000008 BFGS: 60 10:38:45 -123.200165 0.000011 BFGS: 61 10:38:45 -123.200165 0.000014 BFGS: 62 10:38:45 -123.200165 0.000014 BFGS: 63 10:38:45 -123.200165 0.000013 BFGS: 64 10:38:45 -123.200165 0.000013 BFGS: 65 10:38:45 -123.200165 0.000014 BFGS: 66 10:38:45 -123.200165 0.000016 BFGS: 67 10:38:45 -123.200165 0.000013 BFGS: 68 10:38:45 -123.200165 0.000006 BFGS: 69 10:38:45 -123.200165 0.000003 BFGS: 70 10:38:45 -123.200165 0.000002 BFGS: 71 10:38:45 -123.200165 0.000001 BFGS: 72 10:38:45 -123.200165 0.000000 BFGS: 73 10:38:45 -123.200165 0.000000 BFGS: 74 10:38:45 -123.200165 0.000000 BFGS: 75 10:38:45 -123.200165 0.000000 BFGS: 76 10:38:45 -123.200165 0.000000 BFGS: 77 10:38:45 -123.200165 0.000000 BFGS: 78 10:38:45 -123.200165 0.000000 BFGS: 79 10:38:45 -123.200165 0.000000 BFGS: 80 10:38:45 -123.200165 0.000000 BFGS: 81 10:38:45 -123.200165 0.000000 BFGS: 82 10:38:45 -123.200165 0.000000 BFGS: 83 10:38:45 -123.200165 0.000000 BFGS: 84 10:38:45 -123.200165 0.000000 BFGS: 85 10:38:45 -123.200165 0.000000 BFGS: 86 10:38:46 -123.200165 0.000000 BFGS: 87 10:38:46 -123.200165 0.000000 BFGS: 88 10:38:46 -123.200165 0.000000 BFGS: 89 10:38:46 -123.200165 0.000000 BFGS: 90 10:38:46 -123.200165 0.000000 BFGS: 91 10:38:46 -123.200165 0.000000 BFGS: 92 10:38:46 -123.200165 0.000000 BFGS: 93 10:38:46 -123.200165 0.000000 BFGS: 94 10:38:46 -123.200165 0.000000 BFGS: 95 10:38:46 -123.200165 0.000000 BFGS: 96 10:38:46 -123.200165 0.000000 BFGS: 97 10:38:46 -123.200165 0.000000 BFGS: 98 10:38:46 -123.200165 0.000000 BFGS: 99 10:38:46 -123.200165 0.000000 BFGS: 100 10:38:46 -123.200165 0.000000 BFGS: 101 10:38:46 -123.200165 0.000000 BFGS: 102 10:38:46 -123.200165 0.000000 BFGS: 103 10:38:46 -123.200165 0.000000 BFGS: 104 10:38:46 -123.200165 0.000000 BFGS: 105 10:38:46 -123.200165 0.000000 BFGS: 106 10:38:46 -123.200165 0.000000 BFGS: 107 10:38:46 -123.200165 0.000000 BFGS: 108 10:38:46 -123.200165 0.000000 BFGS: 109 10:38:46 -123.200165 0.000000 BFGS: 110 10:38:46 -123.200165 0.000000 BFGS: 111 10:38:46 -123.200165 0.000000 BFGS: 112 10:38:47 -123.200165 0.000000 BFGS: 113 10:38:47 -123.200165 0.000000 BFGS: 114 10:38:47 -123.200165 0.000000 BFGS: 115 10:38:47 -123.200165 0.000000 BFGS: 116 10:38:47 -123.200165 0.000000 BFGS: 117 10:38:47 -123.200165 0.000000 BFGS: 118 10:38:47 -123.200165 0.000000 BFGS: 119 10:38:47 -123.200165 0.000000 BFGS: 120 10:38:47 -123.200165 0.000000 BFGS: 121 10:38:47 -123.200165 0.000000 BFGS: 122 10:38:47 -123.200165 0.000000 BFGS: 123 10:38:47 -123.200165 0.000000 BFGS: 124 10:38:47 -123.200165 0.000000 BFGS: 125 10:38:47 -123.200165 0.000000 BFGS: 126 10:38:47 -123.200165 0.000000 BFGS: 127 10:38:47 -123.200165 0.000000 BFGS: 128 10:38:47 -123.200165 0.000000 BFGS: 129 10:38:47 -123.200165 0.000000 BFGS: 130 10:38:47 -123.200165 0.000000 BFGS: 131 10:38:47 -123.200165 0.000000 BFGS: 132 10:38:48 -123.200165 0.000000 BFGS: 133 10:38:48 -123.200165 0.000000 BFGS: 134 10:38:48 -123.200165 0.000000 BFGS: 135 10:38:48 -123.200165 0.000000 BFGS: 136 10:38:48 -123.200165 0.000000 BFGS: 137 10:38:48 -123.200165 0.000000 BFGS: 138 10:38:48 -123.200165 0.000000 BFGS: 139 10:38:48 -123.200165 0.000000 BFGS: 140 10:38:48 -123.200165 0.000000 BFGS: 141 10:38:48 -123.200165 0.000000 BFGS: 142 10:38:48 -123.200165 0.000000 BFGS: 143 10:38:48 -123.200165 0.000000 BFGS: 144 10:38:48 -123.200165 0.000000 BFGS: 145 10:38:48 -123.200165 0.000000 BFGS: 146 10:38:48 -123.200165 0.000000 BFGS: 147 10:38:48 -123.200165 0.000000 BFGS: 148 10:38:48 -123.200165 0.000000 BFGS: 149 10:38:48 -123.200165 0.000000 BFGS: 150 10:38:49 -123.200165 0.000000 BFGS: 151 10:38:49 -123.200165 0.000000 BFGS: 152 10:38:49 -123.200165 0.000000 BFGS: 153 10:38:49 -123.200165 0.000000 BFGS: 154 10:38:49 -123.200165 0.000000 BFGS: 155 10:38:49 -123.200165 0.000000 BFGS: 156 10:38:49 -123.200165 0.000000 BFGS: 157 10:38:49 -123.200165 0.000000 BFGS: 158 10:38:49 -123.200165 0.000000 BFGS: 159 10:38:49 -123.200165 0.000000 BFGS: 160 10:38:49 -123.200165 0.000000 BFGS: 161 10:38:49 -123.200165 0.000000 BFGS: 162 10:38:49 -123.200165 0.000000 BFGS: 163 10:38:49 -123.200165 0.000000 BFGS: 164 10:38:49 -123.200165 0.000000 BFGS: 165 10:38:49 -123.200165 0.000000 BFGS: 166 10:38:49 -123.200165 0.000000 BFGS: 167 10:38:49 -123.200165 0.000000 BFGS: 168 10:38:49 -123.200165 0.000000 BFGS: 169 10:38:50 -123.200165 0.000000 BFGS: 170 10:38:50 -123.200165 0.000000 BFGS: 171 10:38:50 -123.200165 0.000000 BFGS: 172 10:38:50 -123.200165 0.000000 BFGS: 173 10:38:50 -123.200165 0.000000 BFGS: 174 10:38:50 -123.200165 0.000000 BFGS: 175 10:38:50 -123.200165 0.000000 BFGS: 176 10:38:50 -123.200165 0.000000 BFGS: 177 10:38:50 -123.200165 0.000000 BFGS: 178 10:38:50 -123.200165 0.000000 BFGS: 179 10:38:50 -123.200165 0.000000 BFGS: 180 10:38:50 -123.200165 0.000000 BFGS: 181 10:38:50 -123.200165 0.000000 BFGS: 182 10:38:50 -123.200165 0.000000 BFGS: 183 10:38:50 -123.200165 0.000000 BFGS: 184 10:38:50 -123.200165 0.000000 BFGS: 185 10:38:50 -123.200165 0.000000 BFGS: 186 10:38:50 -123.200165 0.000000 BFGS: 187 10:38:51 -123.200165 0.000000 BFGS: 188 10:38:51 -123.200165 0.000000 BFGS: 189 10:38:51 -123.200165 0.000000 BFGS: 190 10:38:51 -123.200165 0.000000 BFGS: 191 10:38:51 -123.200165 0.000000 BFGS: 192 10:38:51 -123.200165 0.000000 BFGS: 193 10:38:51 -123.200165 0.000000 BFGS: 194 10:38:51 -123.200165 0.000000 BFGS: 195 10:38:51 -123.200165 0.000000 BFGS: 196 10:38:51 -123.200165 0.000000 BFGS: 197 10:38:51 -123.200165 0.000000 BFGS: 198 10:38:51 -123.200165 0.000000 BFGS: 199 10:38:51 -123.200165 0.000000 BFGS: 200 10:38:51 -123.200165 0.000000 BFGS: 201 10:38:51 -123.200165 0.000000 BFGS: 202 10:38:51 -123.200165 0.000000 BFGS: 203 10:38:51 -123.200165 0.000000 BFGS: 204 10:38:51 -123.200165 0.000000 BFGS: 205 10:38:51 -123.200165 0.000000 BFGS: 206 10:38:51 -123.200165 0.000000 BFGS: 207 10:38:51 -123.200165 0.000000 BFGS: 208 10:38:52 -123.200165 0.000000 BFGS: 209 10:38:52 -123.200165 0.000000 BFGS: 210 10:38:52 -123.200165 0.000000 BFGS: 211 10:38:52 -123.200165 0.000000 BFGS: 212 10:38:52 -123.200165 0.000000 BFGS: 213 10:38:52 -123.200165 0.000000 BFGS: 214 10:38:52 -123.200165 0.000000 BFGS: 215 10:38:52 -123.200165 0.000000 BFGS: 216 10:38:52 -123.200165 0.000000 BFGS: 217 10:38:52 -123.200165 0.000000 BFGS: 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693 10:39:10 -123.200165 0.000000 BFGS: 694 10:39:10 -123.200165 0.000000 BFGS: 695 10:39:10 -123.200165 0.000000 BFGS: 696 10:39:10 -123.200165 0.000000 BFGS: 697 10:39:10 -123.200165 0.000000 BFGS: 698 10:39:10 -123.200165 0.000000 BFGS: 699 10:39:10 -123.200165 0.000000 BFGS: 700 10:39:10 -123.200165 0.000000 BFGS: 701 10:39:10 -123.200165 0.000000 BFGS: 702 10:39:10 -123.200165 0.000000 BFGS: 703 10:39:10 -123.200165 0.000000 BFGS: 704 10:39:10 -123.200165 0.000000 BFGS: 705 10:39:10 -123.200165 0.000000 BFGS: 706 10:39:10 -123.200165 0.000000 BFGS: 707 10:39:10 -123.200165 0.000000 BFGS: 708 10:39:10 -123.200165 0.000000 BFGS: 709 10:39:10 -123.200165 0.000000 BFGS: 710 10:39:10 -123.200165 0.000000 BFGS: 711 10:39:10 -123.200165 0.000000 BFGS: 712 10:39:10 -123.200165 0.000000 BFGS: 713 10:39:10 -123.200165 0.000000 BFGS: 714 10:39:10 -123.200165 0.000000 BFGS: 715 10:39:10 -123.200165 0.000000 BFGS: 716 10:39:10 -123.200165 0.000000 BFGS: 717 10:39:10 -123.200165 0.000000 BFGS: 718 10:39:10 -123.200165 0.000000 BFGS: 719 10:39:10 -123.200165 0.000000 BFGS: 720 10:39:10 -123.200165 0.000000 BFGS: 721 10:39:10 -123.200165 0.000000 BFGS: 722 10:39:10 -123.200165 0.000000 BFGS: 723 10:39:10 -123.200165 0.000000 BFGS: 724 10:39:10 -123.200165 0.000000 BFGS: 725 10:39:10 -123.200165 0.000000 BFGS: 726 10:39:11 -123.200165 0.000000 BFGS: 727 10:39:11 -123.200165 0.000000 BFGS: 728 10:39:11 -123.200165 0.000000 BFGS: 729 10:39:11 -123.200165 0.000000 BFGS: 730 10:39:11 -123.200165 0.000000 BFGS: 731 10:39:11 -123.200165 0.000000 BFGS: 732 10:39:11 -123.200165 0.000000 BFGS: 733 10:39:11 -123.200165 0.000000 BFGS: 734 10:39:11 -123.200165 0.000000 BFGS: 735 10:39:11 -123.200165 0.000000 BFGS: 736 10:39:11 -123.200165 0.000000 BFGS: 737 10:39:11 -123.200165 0.000000 BFGS: 738 10:39:11 -123.200165 0.000000 BFGS: 739 10:39:11 -123.200165 0.000000 BFGS: 740 10:39:11 -123.200165 0.000000 BFGS: 741 10:39:11 -123.200165 0.000000 BFGS: 742 10:39:11 -123.200165 0.000000 BFGS: 743 10:39:11 -123.200165 0.000000 BFGS: 744 10:39:11 -123.200165 0.000000 BFGS: 745 10:39:12 -123.200165 0.000000 BFGS: 746 10:39:12 -123.200165 0.000000 BFGS: 747 10:39:12 -123.200165 0.000000 BFGS: 748 10:39:12 -123.200165 0.000000 BFGS: 749 10:39:12 -123.200165 0.000000 BFGS: 750 10:39:12 -123.200165 0.000000 BFGS: 751 10:39:12 -123.200165 0.000000 BFGS: 752 10:39:12 -123.200165 0.000000 BFGS: 753 10:39:12 -123.200165 0.000000 BFGS: 754 10:39:12 -123.200165 0.000000 BFGS: 755 10:39:12 -123.200165 0.000000 BFGS: 756 10:39:12 -123.200165 0.000000 BFGS: 757 10:39:12 -123.200165 0.000000 BFGS: 758 10:39:12 -123.200165 0.000000 BFGS: 759 10:39:12 -123.200165 0.000000 BFGS: 760 10:39:12 -123.200165 0.000000 BFGS: 761 10:39:12 -123.200165 0.000000 BFGS: 762 10:39:12 -123.200165 0.000000 BFGS: 763 10:39:12 -123.200165 0.000000 BFGS: 764 10:39:12 -123.200165 0.000000 BFGS: 765 10:39:12 -123.200165 0.000000 BFGS: 766 10:39:12 -123.200165 0.000000 BFGS: 767 10:39:13 -123.200165 0.000000 BFGS: 768 10:39:13 -123.200165 0.000000 BFGS: 769 10:39:13 -123.200165 0.000000 BFGS: 770 10:39:13 -123.200165 0.000000 BFGS: 771 10:39:13 -123.200165 0.000000 BFGS: 772 10:39:13 -123.200165 0.000000 BFGS: 773 10:39:13 -123.200165 0.000000 BFGS: 774 10:39:13 -123.200165 0.000000 BFGS: 775 10:39:13 -123.200165 0.000000 BFGS: 776 10:39:13 -123.200165 0.000000 BFGS: 777 10:39:13 -123.200165 0.000000 BFGS: 778 10:39:13 -123.200165 0.000000 BFGS: 779 10:39:13 -123.200165 0.000000 BFGS: 780 10:39:13 -123.200165 0.000000 BFGS: 781 10:39:13 -123.200165 0.000000 BFGS: 782 10:39:13 -123.200165 0.000000 BFGS: 783 10:39:13 -123.200165 0.000000 BFGS: 784 10:39:13 -123.200165 0.000000 BFGS: 785 10:39:13 -123.200165 0.000000 BFGS: 786 10:39:13 -123.200165 0.000000 BFGS: 787 10:39:13 -123.200165 0.000000 BFGS: 788 10:39:13 -123.200165 0.000000 BFGS: 789 10:39:13 -123.200165 0.000000 BFGS: 790 10:39:13 -123.200165 0.000000 BFGS: 791 10:39:13 -123.200165 0.000000 BFGS: 792 10:39:13 -123.200165 0.000000 BFGS: 793 10:39:14 -123.200165 0.000000 BFGS: 794 10:39:14 -123.200165 0.000000 BFGS: 795 10:39:14 -123.200165 0.000000 BFGS: 796 10:39:14 -123.200165 0.000000 BFGS: 797 10:39:14 -123.200165 0.000000 BFGS: 798 10:39:14 -123.200165 0.000000 BFGS: 799 10:39:14 -123.200165 0.000000 BFGS: 800 10:39:14 -123.200165 0.000000 BFGS: 801 10:39:14 -123.200165 0.000000 BFGS: 802 10:39:14 -123.200165 0.000000 BFGS: 803 10:39:14 -123.200165 0.000000 BFGS: 804 10:39:14 -123.200165 0.000000 BFGS: 805 10:39:14 -123.200165 0.000000 BFGS: 806 10:39:14 -123.200165 0.000000 BFGS: 807 10:39:14 -123.200165 0.000000 BFGS: 808 10:39:14 -123.200165 0.000000 BFGS: 809 10:39:14 -123.200165 0.000000 BFGS: 810 10:39:14 -123.200165 0.000000 BFGS: 811 10:39:14 -123.200165 0.000000 BFGS: 812 10:39:14 -123.200165 0.000000 BFGS: 813 10:39:14 -123.200165 0.000000 BFGS: 814 10:39:14 -123.200165 0.000000 BFGS: 815 10:39:14 -123.200165 0.000000 BFGS: 816 10:39:14 -123.200165 0.000000 BFGS: 817 10:39:14 -123.200165 0.000000 BFGS: 818 10:39:15 -123.200165 0.000000 Minimization converged after 818 steps. Maximum force component: 9.924976979158728e-09 eV/Angstrom Maximum stress component: 6.985116629714839e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 9.83883415e-40 1.37499920e-01] [6.81556661e-35 0.00000000e+00 2.87499919e-01] [5.43807717e-37 0.00000000e+00 3.87499919e-01] [1.59468847e-36 0.00000000e+00 9.87499921e-01] [4.83639468e-36 0.00000000e+00 8.37499920e-01] [0.00000000e+00 1.34001764e-36 5.37499919e-01] [2.83788618e-36 0.00000000e+00 7.37499920e-01] [3.33333333e-01 6.66666667e-01 6.37499919e-01] [3.33333333e-01 6.66666667e-01 7.87499920e-01] [3.33333333e-01 6.66666667e-01 4.87499918e-01] [3.33333333e-01 6.66666667e-01 9.37499921e-01] [3.33333333e-01 6.66666667e-01 3.74999207e-02] [3.33333333e-01 6.66666667e-01 3.37499919e-01] [3.33333333e-01 6.66666667e-01 1.87499920e-01] [6.66666667e-01 3.33333333e-01 8.87499921e-01] [6.66666667e-01 3.33333333e-01 6.87499919e-01] [6.66666667e-01 3.33333333e-01 5.87499919e-01] [6.66666667e-01 3.33333333e-01 4.37499919e-01] [6.66666667e-01 3.33333333e-01 2.37499920e-01] [6.66666667e-01 3.33333333e-01 8.74999205e-02] [4.84339525e-37 0.00000000e+00 6.99999920e-01] [0.00000000e+00 4.65675081e-37 2.49999919e-01] [2.95632079e-37 0.00000000e+00 3.49999919e-01] [0.00000000e+00 0.00000000e+00 9.99999204e-02] [2.86963804e-37 4.11577517e-37 4.99999919e-01] [1.14446926e-36 0.00000000e+00 7.99999920e-01] [0.00000000e+00 1.02011060e-37 9.49999921e-01] [3.33333333e-01 6.66666667e-01 9.99999921e-01] [3.33333333e-01 6.66666667e-01 7.49999920e-01] [3.33333333e-01 6.66666667e-01 5.99999919e-01] [3.33333333e-01 6.66666667e-01 8.99999921e-01] [3.33333333e-01 6.66666667e-01 4.49999919e-01] [3.33333333e-01 6.66666667e-01 2.99999919e-01] [3.33333333e-01 6.66666667e-01 1.49999920e-01] [6.66666667e-01 3.33333333e-01 1.99999920e-01] [6.66666667e-01 3.33333333e-01 3.99999919e-01] [6.66666667e-01 3.33333333e-01 4.99999206e-02] [6.66666667e-01 3.33333333e-01 5.49999919e-01] [6.66666667e-01 3.33333333e-01 6.49999919e-01] [6.66666667e-01 3.33333333e-01 8.49999920e-01]] cellpar = Cell([[3.8226184425441465, -2.0421866416427938e-18, 1.2552572168020882e-36], [-1.9113092212720733, 3.3104846802182752, 2.5104879272376185e-36], [2.0499196553858745e-35, 5.917677659261731e-35, 62.42309776789358]]) forces = [[ 1.20620570e-29 -1.39280637e-29 -5.44880560e-09] [-2.01034283e-30 2.97351857e-45 3.13550701e-09] [ 2.64864824e-45 7.64607847e-45 8.06552725e-09] [-3.15064617e-45 -9.09523864e-45 -9.59418548e-09] [-1.97738646e-45 -5.70828991e-45 -6.02143543e-09] [ 2.93673230e-45 8.47771524e-45 8.94278596e-09] [-2.01034283e-30 -3.54675630e-46 -3.75265354e-10] [ 1.82051762e-45 5.25544326e-45 5.54374651e-09] [-4.02068566e-30 -2.65251686e-45 -2.80029454e-09] [-1.40723998e-29 1.39280637e-29 9.53381357e-09] [-1.20620570e-29 1.39280637e-29 -9.56157848e-09] [-3.00704598e-45 -8.68069574e-45 -9.15690157e-09] [-4.02068566e-30 5.43120037e-45 5.72687947e-09] [-9.07248570e-46 -2.61903172e-45 -2.76270663e-09] [-2.62968568e-45 -7.59133762e-45 -8.00778342e-09] [ 1.06321842e-45 3.06928315e-45 3.23765797e-09] [ 2.59761788e-45 7.49876477e-45 7.91013221e-09] [ 2.97269788e-45 8.58154017e-45 9.05230652e-09] [ 2.04599552e-47 5.90634952e-47 6.23036020e-11] [-2.41541506e-45 -6.97278437e-45 -7.35529756e-09] [ 4.56524342e-46 1.31788770e-45 1.39018442e-09] [ 6.38816110e-46 1.84412487e-45 1.94528992e-09] [-2.01034283e-30 6.22145538e-45 6.56161923e-09] [-1.92875404e-45 -5.56789856e-45 -5.87334249e-09] [ 1.20620570e-29 -1.39280637e-29 9.72031385e-09] [-1.49558275e-45 -4.31742611e-45 -4.55427158e-09] [-3.25927519e-45 -9.40882728e-45 -9.92497698e-09] [-1.60827426e-29 1.39280637e-29 -9.05837776e-09] [ 2.01034283e-30 -2.24804151e-45 -2.37023171e-09] [ 2.20038209e-45 6.35203037e-45 6.70049023e-09] [-2.78235140e-45 -8.03205074e-45 -8.47267319e-09] [ 3.07124399e-45 8.86602161e-45 9.35239405e-09] [ 1.60580757e-45 4.63562147e-45 4.88992252e-09] [ 1.40723998e-29 -1.39280637e-29 -4.10302479e-09] [-1.74125851e-46 -5.02663924e-46 -5.30239075e-10] [ 2.84217181e-45 8.20473943e-45 8.65483524e-09] [-2.96102982e-45 -8.54785696e-45 -9.01677552e-09] [ 2.71016040e-45 7.82365084e-45 8.25284089e-09] [ 1.26715478e-45 3.65800363e-45 3.85867449e-09] [-2.47904421e-45 -7.15646806e-45 -7.54905777e-09]] stress = [ 5.86161488e-12 5.86161488e-12 -6.98511663e-12 6.23128189e-43 2.15857937e-43 -3.96908536e-28] energy per atom = -3.0800041305458765 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 8.7486885e-02] [3.3333333e-01 6.6666667e-01 2.3746596e-01] [3.3333333e-01 6.6666667e-01 3.3748771e-01] [3.3333333e-01 6.6666667e-01 5.3746748e-01] [3.3333333e-01 6.6666667e-01 9.8746565e-01] [3.3333333e-01 6.6666667e-01 6.3748903e-01] [3.3333333e-01 6.6666667e-01 7.8751691e-01] [0.0000000e+00 0.0000000e+00 7.3746690e-01] [0.0000000e+00 0.0000000e+00 2.8751603e-01] [0.0000000e+00 0.0000000e+00 4.3751600e-01] [0.0000000e+00 0.0000000e+00 1.3748937e-01] [0.0000000e+00 0.0000000e+00 5.8751498e-01] [0.0000000e+00 0.0000000e+00 9.3748901e-01] [0.0000000e+00 0.0000000e+00 8.3746548e-01] [6.6666667e-01 3.3333333e-01 3.7514933e-02] [6.6666667e-01 3.3333333e-01 1.8749073e-01] [6.6666667e-01 3.3333333e-01 6.8749185e-01] [6.6666667e-01 3.3333333e-01 3.8746641e-01] [6.6666667e-01 3.3333333e-01 4.8748766e-01] [6.6666667e-01 3.3333333e-01 8.8751480e-01] [3.3333333e-01 6.6666667e-01 9.5000415e-01] [3.3333333e-01 6.6666667e-01 7.5001008e-01] [3.3333333e-01 6.6666667e-01 6.0000631e-01] [3.3333333e-01 6.6666667e-01 5.0000556e-01] [3.3333333e-01 6.6666667e-01 3.0001498e-01] [3.3333333e-01 6.6666667e-01 2.0000447e-01] [3.3333333e-01 6.6666667e-01 5.0015853e-02] [0.0000000e+00 0.0000000e+00 9.0001585e-01] [0.0000000e+00 0.0000000e+00 8.0001062e-01] [0.0000000e+00 0.0000000e+00 1.0000567e-01] [0.0000000e+00 0.0000000e+00 2.5001131e-01] [0.0000000e+00 0.0000000e+00 7.0000301e-01] [0.0000000e+00 0.0000000e+00 4.0001581e-01] [0.0000000e+00 0.0000000e+00 5.5001488e-01] [6.6666667e-01 3.3333333e-01 4.5001004e-01] [6.6666667e-01 3.3333333e-01 3.5000360e-01] [6.6666667e-01 3.3333333e-01 6.5001095e-01] [6.6666667e-01 3.3333333e-01 1.5001307e-01] [6.6666667e-01 3.3333333e-01 8.5000810e-01] [6.6666667e-01 3.3333333e-01 1.1907801e-05]] spacegroup = 156 cell = [[3.7973, 0, 0], [-1.89865, 3.2885582657906, 0], [0, 0, 62.1062]] ========================================= Step Time Energy fmax BFGS: 0 10:39:19 -123.129646 0.204631 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0.000000 BFGS: 1125 10:39:47 -123.200165 0.000000 BFGS: 1126 10:39:47 -123.200165 0.000000 BFGS: 1127 10:39:47 -123.200165 0.000000 BFGS: 1128 10:39:47 -123.200165 0.000000 BFGS: 1129 10:39:47 -123.200165 0.000000 BFGS: 1130 10:39:47 -123.200165 0.000000 BFGS: 1131 10:39:47 -123.200165 0.000000 BFGS: 1132 10:39:47 -123.200165 0.000000 BFGS: 1133 10:39:47 -123.200165 0.000000 BFGS: 1134 10:39:47 -123.200165 0.000000 BFGS: 1135 10:39:47 -123.200165 0.000000 BFGS: 1136 10:39:47 -123.200165 0.000000 BFGS: 1137 10:39:47 -123.200165 0.000000 BFGS: 1138 10:39:47 -123.200165 0.000000 Minimization converged after 1138 steps. Maximum force component: 9.934000034763278e-09 eV/Angstrom Maximum stress component: 3.455743668992446e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 8.75000009e-02] [3.33333330e-01 6.66666670e-01 2.37500000e-01] [3.33333330e-01 6.66666670e-01 3.37499999e-01] [3.33333330e-01 6.66666670e-01 5.37499999e-01] [3.33333330e-01 6.66666670e-01 9.87500001e-01] [3.33333330e-01 6.66666670e-01 6.37499999e-01] [3.33333330e-01 6.66666670e-01 7.87500000e-01] [9.99999997e-01 3.33333329e-09 7.37500000e-01] [9.99999997e-01 3.33333329e-09 2.87500000e-01] [9.99999997e-01 3.33333329e-09 4.37499999e-01] [9.99999997e-01 3.33333329e-09 1.37500001e-01] [9.99999997e-01 3.33333329e-09 5.87499999e-01] [9.99999997e-01 3.33333329e-09 9.37500001e-01] [9.99999997e-01 3.33333329e-09 8.37500001e-01] [6.66666663e-01 3.33333337e-01 3.75000010e-02] [6.66666663e-01 3.33333337e-01 1.87500000e-01] [6.66666663e-01 3.33333337e-01 6.87500000e-01] [6.66666663e-01 3.33333337e-01 3.87499999e-01] [6.66666663e-01 3.33333337e-01 4.87499999e-01] [6.66666663e-01 3.33333337e-01 8.87500001e-01] [3.33333330e-01 6.66666670e-01 9.50000001e-01] [3.33333330e-01 6.66666670e-01 7.50000000e-01] [3.33333330e-01 6.66666670e-01 5.99999999e-01] [3.33333330e-01 6.66666670e-01 4.99999999e-01] [3.33333330e-01 6.66666670e-01 3.00000000e-01] [3.33333330e-01 6.66666670e-01 2.00000000e-01] [3.33333330e-01 6.66666670e-01 5.00000009e-02] [9.99999997e-01 3.33333329e-09 9.00000001e-01] [9.99999997e-01 3.33333329e-09 8.00000000e-01] [9.99999997e-01 3.33333329e-09 1.00000001e-01] [9.99999997e-01 3.33333329e-09 2.50000000e-01] [9.99999997e-01 3.33333329e-09 7.00000000e-01] [9.99999997e-01 3.33333329e-09 3.99999999e-01] [9.99999997e-01 3.33333329e-09 5.49999999e-01] [6.66666663e-01 3.33333337e-01 4.49999999e-01] [6.66666663e-01 3.33333337e-01 3.49999999e-01] [6.66666663e-01 3.33333337e-01 6.49999999e-01] [6.66666663e-01 3.33333337e-01 1.50000000e-01] [6.66666663e-01 3.33333337e-01 8.50000001e-01] [6.66666663e-01 3.33333337e-01 1.02647141e-09]] cellpar = Cell([[3.8226184425077125, -3.2926249952093947e-18, 7.254031150111387e-20], [-1.9113092212538563, 3.310484680186399, 1.450806230022277e-19], [1.1846363547093333e-18, 3.4197505914160663e-18, 62.42309776850303]]) forces = [[-1.50371617e-28 -4.34085468e-28 -7.92366544e-09] [-1.07703050e-29 -3.10911926e-29 -5.67529269e-10] [ 8.66096971e-29 2.50020660e-28 4.56380185e-09] [ 1.65691516e-28 4.78310207e-28 8.73093051e-09] [-1.96564178e-28 -5.44218466e-28 -9.93400003e-09] [ 1.17175724e-28 3.38257178e-28 6.17444469e-09] [-4.86996199e-29 -1.40583693e-28 -2.56617241e-09] [ 7.43399991e-30 2.14601092e-29 3.91726374e-10] [ 3.42704476e-29 9.89302608e-29 1.80584320e-09] [ 1.46677818e-28 4.23422390e-28 7.72902483e-09] [-1.17866517e-28 -3.40251325e-28 -6.21084526e-09] [ 1.37734986e-28 3.97606655e-28 7.25779218e-09] [-1.76361937e-28 -5.09113058e-28 -9.29319649e-09] [-8.81730621e-29 -2.54533706e-28 -4.64618163e-09] [-1.93356337e-28 -4.37461781e-28 -8.49377302e-09] [-4.06272529e-29 -2.37990662e-28 -3.83573254e-09] [ 6.35296917e-29 1.83394423e-28 3.34762659e-09] [ 1.26547953e-28 3.65312474e-28 6.66830393e-09] [ 1.94992244e-28 4.65397677e-28 9.00370645e-09] [-1.17126829e-28 -3.38116032e-28 -6.17186825e-09] [-1.53136875e-28 -4.42068079e-28 -8.06937762e-09] [ 3.30285376e-30 9.53451754e-30 1.74040213e-10] [ 1.32066255e-28 3.81242441e-28 6.95908474e-09] [ 1.82475876e-28 5.26762480e-28 9.61536372e-09] [ 6.35332791e-29 1.83404779e-28 3.34781562e-09] [-6.05145900e-29 -7.71941282e-29 -1.91755574e-09] [-1.61069090e-28 -4.64966413e-28 -8.48735692e-09] [-1.37223948e-28 -3.96131416e-28 -7.23086360e-09] [-7.10598325e-29 -2.05132067e-28 -3.74441900e-09] [-1.20943612e-28 -3.49134135e-28 -6.37298939e-09] [ 3.01202094e-29 8.69495550e-29 1.58715100e-09] [ 4.06550133e-29 1.17360914e-28 2.14227080e-09] [ 1.52855537e-28 4.41255928e-28 8.05455286e-09] [ 1.61256900e-28 4.65508574e-28 8.49725337e-09] [ 1.63573143e-28 4.72194990e-28 8.61930520e-09] [ 1.49684057e-28 3.11390769e-28 6.19251071e-09] [ 8.44681318e-29 2.43838493e-28 4.45095445e-09] [-7.53767455e-29 -2.17593922e-28 -3.97189394e-09] [-1.22711185e-28 -3.54236678e-28 -6.46612968e-09] [-2.10743168e-28 -4.87653238e-28 -9.40995275e-09]] stress = [-3.45574367e-12 -3.45574367e-12 -2.13565244e-12 1.10101659e-26 3.81403346e-27 2.02315419e-27] energy per atom = -3.0800041305458836 =============================================== ==== 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', '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. 0.13749806] [0. 0. 0.28747964] [0. 0. 0.3874973 ] [0. 0. 0.98751833] [0. 0. 0.53748009] [0. 0. 0.83749829] [0. 0. 0.63749823] [0.33333333 0.66666667 0.68748028] [0.33333333 0.66666667 0.78749757] [0.33333333 0.66666667 0.48749843] [0.33333333 0.66666667 0.9374794 ] [0.33333333 0.66666667 0.03749665] [0.33333333 0.66666667 0.33751992] [0.33333333 0.66666667 0.18749911] [0.66666667 0.33333333 0.88749863] [0.66666667 0.33333333 0.73751923] [0.66666667 0.33333333 0.58752005] [0.66666667 0.33333333 0.43749893] [0.66666667 0.33333333 0.23749804] [0.66666667 0.33333333 0.08749742] [0. 0. 0.95000064] [0. 0. 0.24999899] [0. 0. 0.3499977 ] [0. 0. 0.0999975 ] [0. 0. 0.49999871] [0. 0. 0.59999711] [0. 0. 0.80000396] [0.33333333 0.66666667 0.65000259] [0.33333333 0.66666667 0.75000195] [0.33333333 0.66666667 0.90000402] [0.33333333 0.66666667 0.44999807] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.30000571] [0.33333333 0.66666667 0.15000619] [0.66666667 0.33333333 0.19999864] [0.66666667 0.33333333 0.40000511] [0.66666667 0.33333333 0.05000484] [0.66666667 0.33333333 0.55000495] [0.66666667 0.33333333 0.69999969] [0.66666667 0.33333333 0.84999705]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 62.0716]] ========================================= Step Time Energy fmax BFGS: 0 10:39:51 -123.130497 0.201867 BFGS: 1 10:39:51 -123.132254 0.197640 BFGS: 2 10:39:51 -123.154780 0.179699 BFGS: 3 10:39:51 -123.169585 0.199005 BFGS: 4 10:39:51 -123.181623 0.217243 BFGS: 5 10:39:51 -123.191726 0.183172 BFGS: 6 10:39:51 -123.198239 0.091103 BFGS: 7 10:39:51 -123.199380 0.042566 BFGS: 8 10:39:51 -123.199825 0.024243 BFGS: 9 10:39:51 -123.199936 0.018489 BFGS: 10 10:39:51 -123.200039 0.018003 BFGS: 11 10:39:52 -123.200100 0.015081 BFGS: 12 10:39:52 -123.200130 0.008327 BFGS: 13 10:39:52 -123.200139 0.004612 BFGS: 14 10:39:52 -123.200142 0.002423 BFGS: 15 10:39:52 -123.200143 0.002190 BFGS: 16 10:39:52 -123.200144 0.002269 BFGS: 17 10:39:52 -123.200146 0.002035 BFGS: 18 10:39:52 -123.200147 0.001643 BFGS: 19 10:39:52 -123.200148 0.001649 BFGS: 20 10:39:52 -123.200148 0.001734 BFGS: 21 10:39:52 -123.200148 0.001831 BFGS: 22 10:39:52 -123.200149 0.001918 BFGS: 23 10:39:52 -123.200150 0.001921 BFGS: 24 10:39:52 -123.200150 0.001799 BFGS: 25 10:39:52 -123.200151 0.001745 BFGS: 26 10:39:53 -123.200152 0.001949 BFGS: 27 10:39:53 -123.200152 0.002122 BFGS: 28 10:39:53 -123.200154 0.003171 BFGS: 29 10:39:53 -123.200156 0.004079 BFGS: 30 10:39:53 -123.200159 0.003814 BFGS: 31 10:39:53 -123.200161 0.002244 BFGS: 32 10:39:53 -123.200163 0.002009 BFGS: 33 10:39:53 -123.200163 0.001770 BFGS: 34 10:39:53 -123.200164 0.001534 BFGS: 35 10:39:53 -123.200164 0.001279 BFGS: 36 10:39:53 -123.200165 0.000880 BFGS: 37 10:39:53 -123.200165 0.000655 BFGS: 38 10:39:53 -123.200165 0.000571 BFGS: 39 10:39:53 -123.200165 0.000493 BFGS: 40 10:39:53 -123.200165 0.000665 BFGS: 41 10:39:53 -123.200165 0.000698 BFGS: 42 10:39:53 -123.200165 0.000545 BFGS: 43 10:39:53 -123.200165 0.000243 BFGS: 44 10:39:53 -123.200165 0.000147 BFGS: 45 10:39:53 -123.200165 0.000117 BFGS: 46 10:39:53 -123.200165 0.000115 BFGS: 47 10:39:53 -123.200165 0.000141 BFGS: 48 10:39:53 -123.200165 0.000193 BFGS: 49 10:39:53 -123.200165 0.000200 BFGS: 50 10:39:53 -123.200165 0.000145 BFGS: 51 10:39:53 -123.200165 0.000071 BFGS: 52 10:39:53 -123.200165 0.000017 BFGS: 53 10:39:53 -123.200165 0.000009 BFGS: 54 10:39:53 -123.200165 0.000008 BFGS: 55 10:39:54 -123.200165 0.000006 BFGS: 56 10:39:54 -123.200165 0.000004 BFGS: 57 10:39:54 -123.200165 0.000002 BFGS: 58 10:39:54 -123.200165 0.000002 BFGS: 59 10:39:54 -123.200165 0.000001 BFGS: 60 10:39:54 -123.200165 0.000001 BFGS: 61 10:39:54 -123.200165 0.000001 BFGS: 62 10:39:54 -123.200165 0.000001 BFGS: 63 10:39:54 -123.200165 0.000001 BFGS: 64 10:39:54 -123.200165 0.000001 BFGS: 65 10:39:54 -123.200165 0.000001 BFGS: 66 10:39:54 -123.200165 0.000001 BFGS: 67 10:39:54 -123.200165 0.000000 BFGS: 68 10:39:54 -123.200165 0.000000 BFGS: 69 10:39:54 -123.200165 0.000000 BFGS: 70 10:39:54 -123.200165 0.000000 BFGS: 71 10:39:54 -123.200165 0.000000 BFGS: 72 10:39:54 -123.200165 0.000000 BFGS: 73 10:39:54 -123.200165 0.000000 BFGS: 74 10:39:54 -123.200165 0.000000 BFGS: 75 10:39:54 -123.200165 0.000000 BFGS: 76 10:39:54 -123.200165 0.000000 BFGS: 77 10:39:54 -123.200165 0.000000 BFGS: 78 10:39:54 -123.200165 0.000000 BFGS: 79 10:39:54 -123.200165 0.000000 BFGS: 80 10:39:54 -123.200165 0.000000 BFGS: 81 10:39:54 -123.200165 0.000000 BFGS: 82 10:39:54 -123.200165 0.000000 BFGS: 83 10:39:54 -123.200165 0.000000 BFGS: 84 10:39:54 -123.200165 0.000000 BFGS: 85 10:39:54 -123.200165 0.000000 BFGS: 86 10:39:54 -123.200165 0.000000 BFGS: 87 10:39:54 -123.200165 0.000000 BFGS: 88 10:39:55 -123.200165 0.000000 BFGS: 89 10:39:55 -123.200165 0.000000 BFGS: 90 10:39:55 -123.200165 0.000000 BFGS: 91 10:39:55 -123.200165 0.000000 BFGS: 92 10:39:55 -123.200165 0.000000 BFGS: 93 10:39:55 -123.200165 0.000000 BFGS: 94 10:39:55 -123.200165 0.000000 BFGS: 95 10:39:55 -123.200165 0.000000 BFGS: 96 10:39:55 -123.200165 0.000000 BFGS: 97 10:39:55 -123.200165 0.000000 BFGS: 98 10:39:55 -123.200165 0.000000 BFGS: 99 10:39:55 -123.200165 0.000000 BFGS: 100 10:39:55 -123.200165 0.000000 BFGS: 101 10:39:55 -123.200165 0.000000 BFGS: 102 10:39:55 -123.200165 0.000000 BFGS: 103 10:39:55 -123.200165 0.000000 BFGS: 104 10:39:55 -123.200165 0.000000 BFGS: 105 10:39:55 -123.200165 0.000000 BFGS: 106 10:39:55 -123.200165 0.000000 BFGS: 107 10:39:55 -123.200165 0.000000 BFGS: 108 10:39:55 -123.200165 0.000000 BFGS: 109 10:39:55 -123.200165 0.000000 BFGS: 110 10:39:55 -123.200165 0.000000 BFGS: 111 10:39:55 -123.200165 0.000000 BFGS: 112 10:39:55 -123.200165 0.000000 BFGS: 113 10:39:55 -123.200165 0.000000 BFGS: 114 10:39:55 -123.200165 0.000000 BFGS: 115 10:39:55 -123.200165 0.000000 BFGS: 116 10:39:55 -123.200165 0.000000 BFGS: 117 10:39:55 -123.200165 0.000000 BFGS: 118 10:39:55 -123.200165 0.000000 BFGS: 119 10:39:55 -123.200165 0.000000 BFGS: 120 10:39:55 -123.200165 0.000000 BFGS: 121 10:39:56 -123.200165 0.000000 BFGS: 122 10:39:56 -123.200165 0.000000 BFGS: 123 10:39:56 -123.200165 0.000000 BFGS: 124 10:39:56 -123.200165 0.000000 BFGS: 125 10:39:56 -123.200165 0.000000 BFGS: 126 10:39:56 -123.200165 0.000000 BFGS: 127 10:39:56 -123.200165 0.000000 BFGS: 128 10:39:56 -123.200165 0.000000 BFGS: 129 10:39:56 -123.200165 0.000000 BFGS: 130 10:39:56 -123.200165 0.000000 BFGS: 131 10:39:56 -123.200165 0.000000 BFGS: 132 10:39:56 -123.200165 0.000000 BFGS: 133 10:39:56 -123.200165 0.000000 BFGS: 134 10:39:56 -123.200165 0.000000 BFGS: 135 10:39:56 -123.200165 0.000000 BFGS: 136 10:39:56 -123.200165 0.000000 BFGS: 137 10:39:56 -123.200165 0.000000 BFGS: 138 10:39:56 -123.200165 0.000000 BFGS: 139 10:39:56 -123.200165 0.000000 BFGS: 140 10:39:56 -123.200165 0.000000 BFGS: 141 10:39:56 -123.200165 0.000000 BFGS: 142 10:39:56 -123.200165 0.000000 BFGS: 143 10:39:56 -123.200165 0.000000 BFGS: 144 10:39:56 -123.200165 0.000000 BFGS: 145 10:39:56 -123.200165 0.000000 BFGS: 146 10:39:56 -123.200165 0.000000 BFGS: 147 10:39:56 -123.200165 0.000000 BFGS: 148 10:39:56 -123.200165 0.000000 BFGS: 149 10:39:56 -123.200165 0.000000 BFGS: 150 10:39:56 -123.200165 0.000000 BFGS: 151 10:39:56 -123.200165 0.000000 BFGS: 152 10:39:56 -123.200165 0.000000 BFGS: 153 10:39:56 -123.200165 0.000000 BFGS: 154 10:39:57 -123.200165 0.000000 BFGS: 155 10:39:57 -123.200165 0.000000 BFGS: 156 10:39:57 -123.200165 0.000000 BFGS: 157 10:39:57 -123.200165 0.000000 BFGS: 158 10:39:57 -123.200165 0.000000 BFGS: 159 10:39:57 -123.200165 0.000000 BFGS: 160 10:39:57 -123.200165 0.000000 BFGS: 161 10:39:57 -123.200165 0.000000 BFGS: 162 10:39:57 -123.200165 0.000000 BFGS: 163 10:39:57 -123.200165 0.000000 BFGS: 164 10:39:57 -123.200165 0.000000 BFGS: 165 10:39:57 -123.200165 0.000000 BFGS: 166 10:39:57 -123.200165 0.000000 BFGS: 167 10:39:57 -123.200165 0.000000 BFGS: 168 10:39:57 -123.200165 0.000000 BFGS: 169 10:39:57 -123.200165 0.000000 BFGS: 170 10:39:57 -123.200165 0.000000 BFGS: 171 10:39:57 -123.200165 0.000000 BFGS: 172 10:39:57 -123.200165 0.000000 BFGS: 173 10:39:57 -123.200165 0.000000 BFGS: 174 10:39:57 -123.200165 0.000000 BFGS: 175 10:39:57 -123.200165 0.000000 BFGS: 176 10:39:57 -123.200165 0.000000 BFGS: 177 10:39:57 -123.200165 0.000000 BFGS: 178 10:39:57 -123.200165 0.000000 BFGS: 179 10:39:57 -123.200165 0.000000 BFGS: 180 10:39:57 -123.200165 0.000000 BFGS: 181 10:39:57 -123.200165 0.000000 BFGS: 182 10:39:57 -123.200165 0.000000 BFGS: 183 10:39:57 -123.200165 0.000000 BFGS: 184 10:39:57 -123.200165 0.000000 BFGS: 185 10:39:57 -123.200165 0.000000 BFGS: 186 10:39:57 -123.200165 0.000000 BFGS: 187 10:39:57 -123.200165 0.000000 BFGS: 188 10:39:58 -123.200165 0.000000 BFGS: 189 10:39:58 -123.200165 0.000000 BFGS: 190 10:39:58 -123.200165 0.000000 BFGS: 191 10:39:58 -123.200165 0.000000 BFGS: 192 10:39:58 -123.200165 0.000000 BFGS: 193 10:39:58 -123.200165 0.000000 BFGS: 194 10:39:58 -123.200165 0.000000 BFGS: 195 10:39:58 -123.200165 0.000000 BFGS: 196 10:39:58 -123.200165 0.000000 BFGS: 197 10:39:58 -123.200165 0.000000 BFGS: 198 10:39:58 -123.200165 0.000000 BFGS: 199 10:39:58 -123.200165 0.000000 BFGS: 200 10:39:58 -123.200165 0.000000 BFGS: 201 10:39:58 -123.200165 0.000000 BFGS: 202 10:39:58 -123.200165 0.000000 BFGS: 203 10:39:58 -123.200165 0.000000 BFGS: 204 10:39:58 -123.200165 0.000000 BFGS: 205 10:39:58 -123.200165 0.000000 BFGS: 206 10:39:58 -123.200165 0.000000 BFGS: 207 10:39:58 -123.200165 0.000000 BFGS: 208 10:39:58 -123.200165 0.000000 BFGS: 209 10:39:58 -123.200165 0.000000 BFGS: 210 10:39:58 -123.200165 0.000000 BFGS: 211 10:39:58 -123.200165 0.000000 BFGS: 212 10:39:58 -123.200165 0.000000 BFGS: 213 10:39:58 -123.200165 0.000000 BFGS: 214 10:39:58 -123.200165 0.000000 BFGS: 215 10:39:58 -123.200165 0.000000 BFGS: 216 10:39:58 -123.200165 0.000000 BFGS: 217 10:39:58 -123.200165 0.000000 BFGS: 218 10:39:58 -123.200165 0.000000 BFGS: 219 10:39:58 -123.200165 0.000000 BFGS: 220 10:39:58 -123.200165 0.000000 BFGS: 221 10:39:58 -123.200165 0.000000 BFGS: 222 10:39:59 -123.200165 0.000000 BFGS: 223 10:39:59 -123.200165 0.000000 BFGS: 224 10:39:59 -123.200165 0.000000 BFGS: 225 10:39:59 -123.200165 0.000000 BFGS: 226 10:39:59 -123.200165 0.000000 BFGS: 227 10:39:59 -123.200165 0.000000 BFGS: 228 10:39:59 -123.200165 0.000000 BFGS: 229 10:39:59 -123.200165 0.000000 BFGS: 230 10:39:59 -123.200165 0.000000 BFGS: 231 10:39:59 -123.200165 0.000000 BFGS: 232 10:39:59 -123.200165 0.000000 BFGS: 233 10:39:59 -123.200165 0.000000 BFGS: 234 10:39:59 -123.200165 0.000000 BFGS: 235 10:39:59 -123.200165 0.000000 BFGS: 236 10:39:59 -123.200165 0.000000 BFGS: 237 10:39:59 -123.200165 0.000000 BFGS: 238 10:39:59 -123.200165 0.000000 BFGS: 239 10:39:59 -123.200165 0.000000 BFGS: 240 10:39:59 -123.200165 0.000000 BFGS: 241 10:39:59 -123.200165 0.000000 BFGS: 242 10:39:59 -123.200165 0.000000 BFGS: 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693 10:40:05 -123.200165 0.000000 BFGS: 694 10:40:05 -123.200165 0.000000 BFGS: 695 10:40:05 -123.200165 0.000000 BFGS: 696 10:40:05 -123.200165 0.000000 BFGS: 697 10:40:05 -123.200165 0.000000 BFGS: 698 10:40:05 -123.200165 0.000000 BFGS: 699 10:40:05 -123.200165 0.000000 BFGS: 700 10:40:05 -123.200165 0.000000 BFGS: 701 10:40:05 -123.200165 0.000000 BFGS: 702 10:40:05 -123.200165 0.000000 BFGS: 703 10:40:05 -123.200165 0.000000 BFGS: 704 10:40:05 -123.200165 0.000000 BFGS: 705 10:40:06 -123.200165 0.000000 BFGS: 706 10:40:06 -123.200165 0.000000 BFGS: 707 10:40:06 -123.200165 0.000000 BFGS: 708 10:40:06 -123.200165 0.000000 BFGS: 709 10:40:06 -123.200165 0.000000 BFGS: 710 10:40:06 -123.200165 0.000000 BFGS: 711 10:40:06 -123.200165 0.000000 BFGS: 712 10:40:06 -123.200165 0.000000 BFGS: 713 10:40:06 -123.200165 0.000000 BFGS: 714 10:40:06 -123.200165 0.000000 BFGS: 715 10:40:06 -123.200165 0.000000 BFGS: 716 10:40:06 -123.200165 0.000000 BFGS: 717 10:40:06 -123.200165 0.000000 BFGS: 718 10:40:06 -123.200165 0.000000 BFGS: 719 10:40:06 -123.200165 0.000000 BFGS: 720 10:40:06 -123.200165 0.000000 BFGS: 721 10:40:06 -123.200165 0.000000 BFGS: 722 10:40:06 -123.200165 0.000000 BFGS: 723 10:40:06 -123.200165 0.000000 BFGS: 724 10:40:06 -123.200165 0.000000 BFGS: 725 10:40:06 -123.200165 0.000000 BFGS: 726 10:40:06 -123.200165 0.000000 BFGS: 727 10:40:06 -123.200165 0.000000 BFGS: 728 10:40:06 -123.200165 0.000000 BFGS: 729 10:40:06 -123.200165 0.000000 BFGS: 730 10:40:06 -123.200165 0.000000 BFGS: 731 10:40:06 -123.200165 0.000000 BFGS: 732 10:40:06 -123.200165 0.000000 BFGS: 733 10:40:06 -123.200165 0.000000 BFGS: 734 10:40:06 -123.200165 0.000000 BFGS: 735 10:40:06 -123.200165 0.000000 BFGS: 736 10:40:06 -123.200165 0.000000 BFGS: 737 10:40:06 -123.200165 0.000000 BFGS: 738 10:40:06 -123.200165 0.000000 BFGS: 739 10:40:06 -123.200165 0.000000 BFGS: 740 10:40:06 -123.200165 0.000000 BFGS: 741 10:40:06 -123.200165 0.000000 BFGS: 742 10:40:06 -123.200165 0.000000 BFGS: 743 10:40:06 -123.200165 0.000000 BFGS: 744 10:40:06 -123.200165 0.000000 BFGS: 745 10:40:06 -123.200165 0.000000 BFGS: 746 10:40:06 -123.200165 0.000000 BFGS: 747 10:40:06 -123.200165 0.000000 BFGS: 748 10:40:06 -123.200165 0.000000 BFGS: 749 10:40:06 -123.200165 0.000000 BFGS: 750 10:40:06 -123.200165 0.000000 BFGS: 751 10:40:06 -123.200165 0.000000 BFGS: 752 10:40:06 -123.200165 0.000000 BFGS: 753 10:40:06 -123.200165 0.000000 BFGS: 754 10:40:06 -123.200165 0.000000 BFGS: 755 10:40:06 -123.200165 0.000000 BFGS: 756 10:40:06 -123.200165 0.000000 BFGS: 757 10:40:06 -123.200165 0.000000 BFGS: 758 10:40:06 -123.200165 0.000000 BFGS: 759 10:40:06 -123.200165 0.000000 BFGS: 760 10:40:06 -123.200165 0.000000 BFGS: 761 10:40:06 -123.200165 0.000000 BFGS: 762 10:40:06 -123.200165 0.000000 BFGS: 763 10:40:06 -123.200165 0.000000 BFGS: 764 10:40:06 -123.200165 0.000000 BFGS: 765 10:40:06 -123.200165 0.000000 BFGS: 766 10:40:06 -123.200165 0.000000 BFGS: 767 10:40:06 -123.200165 0.000000 BFGS: 768 10:40:06 -123.200165 0.000000 BFGS: 769 10:40:06 -123.200165 0.000000 BFGS: 770 10:40:06 -123.200165 0.000000 BFGS: 771 10:40:06 -123.200165 0.000000 BFGS: 772 10:40:06 -123.200165 0.000000 BFGS: 773 10:40:06 -123.200165 0.000000 BFGS: 774 10:40:06 -123.200165 0.000000 BFGS: 775 10:40:06 -123.200165 0.000000 BFGS: 776 10:40:06 -123.200165 0.000000 BFGS: 777 10:40:06 -123.200165 0.000000 BFGS: 778 10:40:06 -123.200165 0.000000 BFGS: 779 10:40:06 -123.200165 0.000000 BFGS: 780 10:40:06 -123.200165 0.000000 BFGS: 781 10:40:06 -123.200165 0.000000 BFGS: 782 10:40:06 -123.200165 0.000000 BFGS: 783 10:40:06 -123.200165 0.000000 BFGS: 784 10:40:06 -123.200165 0.000000 BFGS: 785 10:40:06 -123.200165 0.000000 BFGS: 786 10:40:06 -123.200165 0.000000 BFGS: 787 10:40:06 -123.200165 0.000000 BFGS: 788 10:40:06 -123.200165 0.000000 BFGS: 789 10:40:06 -123.200165 0.000000 BFGS: 790 10:40:06 -123.200165 0.000000 BFGS: 791 10:40:06 -123.200165 0.000000 BFGS: 792 10:40:06 -123.200165 0.000000 BFGS: 793 10:40:06 -123.200165 0.000000 BFGS: 794 10:40:06 -123.200165 0.000000 BFGS: 795 10:40:06 -123.200165 0.000000 BFGS: 796 10:40:06 -123.200165 0.000000 BFGS: 797 10:40:06 -123.200165 0.000000 BFGS: 798 10:40:06 -123.200165 0.000000 BFGS: 799 10:40:06 -123.200165 0.000000 BFGS: 800 10:40:07 -123.200165 0.000000 BFGS: 801 10:40:07 -123.200165 0.000000 BFGS: 802 10:40:07 -123.200165 0.000000 BFGS: 803 10:40:07 -123.200165 0.000000 BFGS: 804 10:40:07 -123.200165 0.000000 BFGS: 805 10:40:07 -123.200165 0.000000 BFGS: 806 10:40:07 -123.200165 0.000000 BFGS: 807 10:40:07 -123.200165 0.000000 BFGS: 808 10:40:07 -123.200165 0.000000 BFGS: 809 10:40:07 -123.200165 0.000000 BFGS: 810 10:40:07 -123.200165 0.000000 BFGS: 811 10:40:07 -123.200165 0.000000 BFGS: 812 10:40:07 -123.200165 0.000000 BFGS: 813 10:40:07 -123.200165 0.000000 BFGS: 814 10:40:07 -123.200165 0.000000 BFGS: 815 10:40:07 -123.200165 0.000000 BFGS: 816 10:40:07 -123.200165 0.000000 BFGS: 817 10:40:07 -123.200165 0.000000 BFGS: 818 10:40:07 -123.200165 0.000000 BFGS: 819 10:40:07 -123.200165 0.000000 BFGS: 820 10:40:07 -123.200165 0.000000 BFGS: 821 10:40:07 -123.200165 0.000000 BFGS: 822 10:40:07 -123.200165 0.000000 BFGS: 823 10:40:07 -123.200165 0.000000 BFGS: 824 10:40:07 -123.200165 0.000000 BFGS: 825 10:40:07 -123.200165 0.000000 BFGS: 826 10:40:07 -123.200165 0.000000 BFGS: 827 10:40:07 -123.200165 0.000000 BFGS: 828 10:40:07 -123.200165 0.000000 BFGS: 829 10:40:07 -123.200165 0.000000 BFGS: 830 10:40:07 -123.200165 0.000000 BFGS: 831 10:40:07 -123.200165 0.000000 BFGS: 832 10:40:07 -123.200165 0.000000 BFGS: 833 10:40:07 -123.200165 0.000000 BFGS: 834 10:40:07 -123.200165 0.000000 BFGS: 835 10:40:07 -123.200165 0.000000 BFGS: 836 10:40:07 -123.200165 0.000000 Minimization converged after 836 steps. Maximum force component: 9.92875148070338e-09 eV/Angstrom Maximum stress component: 9.808210920257728e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.39154938e-41 1.37499925e-01] [3.89049770e-36 0.00000000e+00 2.87499924e-01] [0.00000000e+00 3.62281179e-36 3.87499924e-01] [0.00000000e+00 7.90581175e-36 9.87499926e-01] [1.17402642e-36 0.00000000e+00 5.37499925e-01] [1.11806847e-36 0.00000000e+00 8.37499927e-01] [0.00000000e+00 8.50262768e-36 6.37499926e-01] [3.33333333e-01 6.66666667e-01 6.87499926e-01] [3.33333333e-01 6.66666667e-01 7.87499927e-01] [3.33333333e-01 6.66666667e-01 4.87499925e-01] [3.33333333e-01 6.66666667e-01 9.37499926e-01] [3.33333333e-01 6.66666667e-01 3.74999259e-02] [3.33333333e-01 6.66666667e-01 3.37499924e-01] [3.33333333e-01 6.66666667e-01 1.87499925e-01] [6.66666667e-01 3.33333333e-01 8.87499927e-01] [6.66666667e-01 3.33333333e-01 7.37499926e-01] [6.66666667e-01 3.33333333e-01 5.87499925e-01] [6.66666667e-01 3.33333333e-01 4.37499925e-01] [6.66666667e-01 3.33333333e-01 2.37499925e-01] [6.66666667e-01 3.33333333e-01 8.74999256e-02] [1.76914985e-37 0.00000000e+00 9.49999926e-01] [5.26162866e-37 0.00000000e+00 2.49999925e-01] [0.00000000e+00 3.94091369e-36 3.49999924e-01] [1.70921112e-37 0.00000000e+00 9.99999254e-02] [1.18525139e-36 0.00000000e+00 4.99999925e-01] [2.19158046e-36 0.00000000e+00 5.99999926e-01] [0.00000000e+00 2.96994799e-37 7.99999927e-01] [3.33333333e-01 6.66666667e-01 6.49999926e-01] [3.33333333e-01 6.66666667e-01 7.49999926e-01] [3.33333333e-01 6.66666667e-01 8.99999927e-01] [3.33333333e-01 6.66666667e-01 4.49999925e-01] [3.33333333e-01 6.66666667e-01 9.99999926e-01] [3.33333333e-01 6.66666667e-01 2.99999924e-01] [3.33333333e-01 6.66666667e-01 1.49999925e-01] [6.66666667e-01 3.33333333e-01 1.99999925e-01] [6.66666667e-01 3.33333333e-01 3.99999924e-01] [6.66666667e-01 3.33333333e-01 4.99999257e-02] [6.66666667e-01 3.33333333e-01 5.49999925e-01] [6.66666667e-01 3.33333333e-01 6.99999926e-01] [6.66666667e-01 3.33333333e-01 8.49999927e-01]] cellpar = Cell([[3.822618442533746, 1.596172663915979e-19, -1.2259253907803744e-44], [-1.911309221266873, 3.3104846802092167, -2.1601813730927229e-41], [-2.001920426490902e-43, 9.241153984133205e-40, 62.42309776786306]]) forces = [[-7.03909364e-54 3.24934735e-50 2.19490258e-09] [-2.64054045e-53 1.21891163e-49 8.23362968e-09] [-8.04137132e-30 6.96403184e-30 9.67143488e-09] [ 2.02601294e-53 -9.35236852e-50 -6.31743412e-09] [-1.42374318e-53 6.57220426e-50 4.43946015e-09] [-8.04137132e-30 6.96403184e-30 -9.77488040e-09] [ 8.59281219e-54 -3.96656628e-50 -2.67937700e-09] [ 1.64608018e-53 -7.59854400e-50 -5.13274268e-09] [ 3.13485223e-53 -1.44709309e-49 -9.77497329e-09] [ 1.60827426e-29 -1.39280637e-29 6.23480273e-09] [ 2.57704059e-53 -1.18959918e-49 -8.03562692e-09] [ 9.48555280e-54 -4.37866825e-50 -2.95774788e-09] [-3.12538680e-53 1.44272371e-49 9.74545857e-09] [-1.71806624e-53 7.93084206e-50 5.35720680e-09] [ 2.81838683e-53 -1.30100809e-49 -8.78818329e-09] [ 2.35414134e-53 -1.08670566e-49 -7.34059121e-09] [-8.04137132e-30 6.96403184e-30 2.87054007e-10] [-2.60699821e-53 1.20342805e-49 8.12903961e-09] [-8.04137132e-30 6.96403184e-30 7.78299032e-09] [ 2.86180831e-54 -1.32105207e-50 -8.92357845e-10] [ 1.60827426e-29 -1.39280637e-29 -7.41326234e-09] [-2.46227597e-53 1.13662217e-49 7.67777240e-09] [-3.18416918e-53 1.46985851e-49 9.92875148e-09] [-8.04137132e-30 6.96403184e-30 1.07249054e-09] [ 1.60827426e-29 -1.39280637e-29 5.13334859e-09] [ 4.33848588e-54 -2.00270778e-50 -1.35280966e-09] [ 3.04432526e-53 -1.40530453e-49 -9.49269565e-09] [ 1.47794695e-53 -6.82241672e-50 -4.60847624e-09] [ 2.88430408e-53 -1.33143644e-49 -8.99372388e-09] [ 2.71938639e-53 -1.25530805e-49 -8.47948400e-09] [-2.11489951e-53 9.76268175e-50 6.59459672e-09] [ 1.31197674e-53 -6.05627422e-50 -4.09095442e-09] [-3.06877507e-53 1.41659092e-49 9.56893410e-09] [-1.18996852e-53 5.49306666e-50 3.71051319e-09] [-2.17210016e-53 1.00267282e-49 6.77295756e-09] [-2.87707897e-53 1.32810123e-49 8.97119483e-09] [ 4.58096540e-54 -2.11463983e-50 -1.42841867e-09] [-8.04137132e-30 6.96403184e-30 1.96041897e-09] [ 1.98502535e-53 -9.16316387e-50 -6.18962821e-09] [ 3.11837369e-53 -1.43948636e-49 -9.72359055e-09]] stress = [ 2.91189738e-12 2.91189738e-12 -9.80821092e-12 3.18113638e-34 2.26920105e-50 1.48515998e-27] energy per atom = -3.080004130545888 =============================================== ==== 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', '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. 0.03749688] [0. 0. 0.18747737] [0. 0. 0.28749802] [0. 0. 0.43752473] [0. 0. 0.63747711] [0. 0. 0.93747757] [0. 0. 0.73749754] [0.33333333 0.66666667 0.08749763] [0.33333333 0.66666667 0.88749784] [0.33333333 0.66666667 0.78747823] [0.33333333 0.66666667 0.23752159] [0.33333333 0.66666667 0.38747776] [0.33333333 0.66666667 0.48747595] [0.33333333 0.66666667 0.58749741] [0.66666667 0.33333333 0.53752408] [0.66666667 0.33333333 0.98752116] [0.66666667 0.33333333 0.13749821] [0.66666667 0.33333333 0.6875239 ] [0.66666667 0.33333333 0.33749902] [0.66666667 0.33333333 0.83752288] [0. 0. 0.90000099] [0. 0. 0.69999988] [0. 0. 0.59999431] [0. 0. 0.40000501] [0. 0. 0.25000192] [0. 0. 0.15000174] [0. 0. 0. ] [0.33333333 0.66666667 0.05000456] [0.33333333 0.66666667 0.20000046] [0.33333333 0.66666667 0.34999293] [0.33333333 0.66666667 0.44999605] [0.33333333 0.66666667 0.84999774] [0.33333333 0.66666667 0.55000474] [0.33333333 0.66666667 0.74999707] [0.66666667 0.33333333 0.95000079] [0.66666667 0.33333333 0.80000559] [0.66666667 0.33333333 0.65000657] [0.66666667 0.33333333 0.50000105] [0.66666667 0.33333333 0.30000342] [0.66666667 0.33333333 0.09999716]] spacegroup = 156 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 62.0809]] ========================================= Step Time Energy fmax BFGS: 0 10:40:11 -123.130237 0.204242 BFGS: 1 10:40:11 -123.132091 0.199115 BFGS: 2 10:40:11 -123.151657 0.196605 BFGS: 3 10:40:11 -123.162857 0.206647 BFGS: 4 10:40:11 -123.177381 0.211709 BFGS: 5 10:40:12 -123.190008 0.172097 BFGS: 6 10:40:12 -123.197680 0.094468 BFGS: 7 10:40:12 -123.198749 0.067407 BFGS: 8 10:40:12 -123.199358 0.051221 BFGS: 9 10:40:12 -123.199717 0.030789 BFGS: 10 10:40:12 -123.199944 0.025733 BFGS: 11 10:40:12 -123.200060 0.018235 BFGS: 12 10:40:12 -123.200102 0.010680 BFGS: 13 10:40:12 -123.200116 0.007367 BFGS: 14 10:40:12 -123.200122 0.005188 BFGS: 15 10:40:12 -123.200126 0.003835 BFGS: 16 10:40:12 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1066 10:40:29 -123.200165 0.000000 BFGS: 1067 10:40:29 -123.200165 0.000000 BFGS: 1068 10:40:29 -123.200165 0.000000 BFGS: 1069 10:40:29 -123.200165 0.000000 BFGS: 1070 10:40:29 -123.200165 0.000000 BFGS: 1071 10:40:29 -123.200165 0.000000 BFGS: 1072 10:40:29 -123.200165 0.000000 BFGS: 1073 10:40:29 -123.200165 0.000000 BFGS: 1074 10:40:29 -123.200165 0.000000 BFGS: 1075 10:40:29 -123.200165 0.000000 BFGS: 1076 10:40:29 -123.200165 0.000000 BFGS: 1077 10:40:29 -123.200165 0.000000 BFGS: 1078 10:40:29 -123.200165 0.000000 BFGS: 1079 10:40:29 -123.200165 0.000000 BFGS: 1080 10:40:29 -123.200165 0.000000 Minimization converged after 1080 steps. Maximum force component: 9.941274276004107e-09 eV/Angstrom Maximum stress component: 1.354582404173931e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[2.39160094e-43 0.00000000e+00 3.74999211e-02] [0.00000000e+00 4.88779122e-37 1.87499920e-01] [1.12019852e-35 0.00000000e+00 2.87499920e-01] [0.00000000e+00 6.91524687e-35 4.37499921e-01] [1.07155070e-35 0.00000000e+00 6.37499923e-01] [4.81890695e-36 0.00000000e+00 9.37499922e-01] [4.01037193e-36 0.00000000e+00 7.37499923e-01] [3.33333333e-01 6.66666667e-01 8.74999208e-02] [3.33333333e-01 6.66666667e-01 8.87499922e-01] [3.33333333e-01 6.66666667e-01 7.87499923e-01] [3.33333333e-01 6.66666667e-01 2.37499920e-01] [3.33333333e-01 6.66666667e-01 3.87499921e-01] [3.33333333e-01 6.66666667e-01 4.87499922e-01] [3.33333333e-01 6.66666667e-01 5.87499922e-01] [6.66666667e-01 3.33333333e-01 5.37499922e-01] [6.66666667e-01 3.33333333e-01 9.87499921e-01] [6.66666667e-01 3.33333333e-01 1.37499921e-01] [6.66666667e-01 3.33333333e-01 6.87499923e-01] [6.66666667e-01 3.33333333e-01 3.37499921e-01] [6.66666667e-01 3.33333333e-01 8.37499922e-01] [0.00000000e+00 2.46539157e-36 8.99999922e-01] [0.00000000e+00 4.55086975e-36 6.99999923e-01] [0.00000000e+00 2.10289941e-36 5.99999922e-01] [3.67954220e-38 0.00000000e+00 3.99999921e-01] [5.47445249e-37 0.00000000e+00 2.49999920e-01] [1.01358828e-36 0.00000000e+00 1.49999920e-01] [0.00000000e+00 8.79076155e-38 9.99999921e-01] [3.33333333e-01 6.66666667e-01 4.99999209e-02] [3.33333333e-01 6.66666667e-01 1.99999920e-01] [3.33333333e-01 6.66666667e-01 3.49999921e-01] [3.33333333e-01 6.66666667e-01 4.49999921e-01] [3.33333333e-01 6.66666667e-01 8.49999922e-01] [3.33333333e-01 6.66666667e-01 5.49999922e-01] [3.33333333e-01 6.66666667e-01 7.49999923e-01] [6.66666667e-01 3.33333333e-01 9.49999922e-01] [6.66666667e-01 3.33333333e-01 7.99999922e-01] [6.66666667e-01 3.33333333e-01 6.49999923e-01] [6.66666667e-01 3.33333333e-01 4.99999922e-01] [6.66666667e-01 3.33333333e-01 2.99999921e-01] [6.66666667e-01 3.33333333e-01 9.99999206e-02]] cellpar = Cell([[3.8226184425673693, -1.4677935775698696e-18, 3.500569629960528e-33], [-1.9113092212836846, 3.3104846802384316, 7.001139134399118e-33], [5.716635311598563e-32, 1.6502503503804981e-31, 62.42309776663592]]) forces = [[-2.81447996e-29 2.78561274e-29 4.43057448e-09] [ 8.04137132e-30 2.62812805e-41 9.94127428e-09] [ 1.60827426e-29 -1.39280637e-29 9.59440054e-09] [-8.04137132e-30 8.06579712e-42 3.05100283e-09] [-8.21451933e-42 -2.37132731e-41 -8.96988728e-09] [-2.58798959e-42 -7.47088190e-42 -2.82596874e-09] [ 2.81447996e-29 -2.78561274e-29 -8.80228705e-09] [ 4.86996232e-42 1.40583693e-41 5.31778079e-09] [ 2.41241140e-29 -2.78561274e-29 -3.89118652e-09] [-8.33714844e-42 -2.40672728e-41 -9.10379276e-09] [ 4.02068566e-30 2.20691575e-41 8.34797747e-09] [-2.81447996e-29 2.78561274e-29 4.01198287e-09] [-9.55802631e-43 -2.75916433e-42 -1.04369367e-09] [ 3.21654853e-29 -2.78561274e-29 -6.05216316e-09] [-4.39344107e-42 -1.26827710e-41 -4.79744091e-09] [ 2.81432844e-43 8.12426583e-43 3.07312063e-10] [ 7.87623084e-42 2.27367184e-41 8.60049139e-09] [-9.00621343e-42 -2.59986969e-41 -9.83438178e-09] [ 6.76541145e-42 1.95300592e-41 7.38752636e-09] [-6.71288832e-42 -1.93784380e-41 -7.33017345e-09] [-2.81447996e-29 2.78561274e-29 -3.13725834e-09] [-8.30447112e-42 -2.39729415e-41 -9.06811060e-09] [ 2.81447996e-29 -2.78561274e-29 -7.96163994e-09] [ 2.41241140e-29 -2.78561274e-29 3.75153596e-09] [ 2.41241140e-29 -2.78561274e-29 9.39302498e-09] [ 9.09729707e-42 2.62616327e-41 9.93384103e-09] [ 3.05186484e-42 8.80997429e-42 3.33249974e-09] [-2.81447996e-29 2.78561274e-29 4.90037558e-09] [ 8.18001590e-42 2.36136702e-41 8.93221107e-09] [ 4.85327085e-42 1.40101851e-41 5.29955444e-09] [ 2.81447996e-29 -2.78561274e-29 6.67533737e-10] [-4.66464020e-42 -1.34656554e-41 -5.09357823e-09] [-4.62459732e-42 -1.33500616e-41 -5.04985320e-09] [ 8.04137132e-30 -2.26804088e-41 -8.57919034e-09] [-7.28144650e-43 -2.10197240e-42 -7.95101353e-10] [-7.50791421e-42 -2.16734799e-41 -8.19830612e-09] [-8.73967696e-42 -2.52292724e-41 -9.54333589e-09] [-2.84505510e-42 -8.21296604e-42 -3.10667277e-09] [ 7.99332684e-42 2.30747454e-41 8.72835498e-09] [ 6.64383274e-42 1.91790917e-41 7.25476785e-09]] stress = [ 3.28596134e-12 3.28596134e-12 -1.35458240e-11 3.36988884e-39 1.16736374e-39 -2.35212261e-28] energy per atom = -3.080004130545884 =============================================== ==== 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', '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. 0.03751956] [0. 0. 0.18749888] [0. 0. 0.33748011] [0. 0. 0.43749878] [0. 0. 0.6374792 ] [0. 0. 0.73749644] [0. 0. 0.88749778] [0.33333333 0.66666667 0.08749627] [0.33333333 0.66666667 0.98747806] [0.33333333 0.66666667 0.83749744] [0.33333333 0.66666667 0.68752014] [0.33333333 0.66666667 0.2374979 ] [0.33333333 0.66666667 0.53752134] [0.33333333 0.66666667 0.38752055] [0.66666667 0.33333333 0.48747946] [0.66666667 0.33333333 0.28749945] [0.66666667 0.33333333 0.5874976 ] [0.66666667 0.33333333 0.93749882] [0.66666667 0.33333333 0.137498 ] [0.66666667 0.33333333 0.78749853] [0. 0. 0.84999746] [0. 0. 0.69999932] [0. 0. 0.59999415] [0. 0. 0.40000536] [0. 0. 0.30000231] [0. 0. 0.15000642] [0. 0. 0. ] [0.33333333 0.66666667 0.94999688] [0.33333333 0.66666667 0.80000472] [0.33333333 0.66666667 0.65000661] [0.33333333 0.66666667 0.50000168] [0.33333333 0.66666667 0.34999796] [0.33333333 0.66666667 0.19999933] [0.33333333 0.66666667 0.05000523] [0.66666667 0.33333333 0.25000142] [0.66666667 0.33333333 0.44999571] [0.66666667 0.33333333 0.09999724] [0.66666667 0.33333333 0.55000389] [0.66666667 0.33333333 0.75000112] [0.66666667 0.33333333 0.90000598]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 62.0712]] ========================================= Step Time Energy fmax BFGS: 0 10:40:33 -123.130457 0.201913 BFGS: 1 10:40:33 -123.132205 0.197694 BFGS: 2 10:40:33 -123.155089 0.179593 BFGS: 3 10:40:33 -123.170411 0.207339 BFGS: 4 10:40:33 -123.182530 0.228317 BFGS: 5 10:40:33 -123.192253 0.194100 BFGS: 6 10:40:33 -123.198123 0.099302 BFGS: 7 10:40:33 -123.199172 0.049665 BFGS: 8 10:40:33 -123.199660 0.029743 BFGS: 9 10:40:34 -123.199826 0.023222 BFGS: 10 10:40:34 -123.200004 0.017832 BFGS: 11 10:40:34 -123.200097 0.014428 BFGS: 12 10:40:34 -123.200129 0.007805 BFGS: 13 10:40:34 -123.200137 0.004864 BFGS: 14 10:40:34 -123.200140 0.003212 BFGS: 15 10:40:34 -123.200143 0.002652 BFGS: 16 10:40:34 -123.200145 0.002759 BFGS: 17 10:40:34 -123.200147 0.002312 BFGS: 18 10:40:34 -123.200148 0.001722 BFGS: 19 10:40:34 -123.200148 0.001683 BFGS: 20 10:40:34 -123.200148 0.001726 BFGS: 21 10:40:34 -123.200149 0.001798 BFGS: 22 10:40:34 -123.200149 0.001871 BFGS: 23 10:40:34 -123.200150 0.001899 BFGS: 24 10:40:34 -123.200151 0.002521 BFGS: 25 10:40:34 -123.200152 0.003031 BFGS: 26 10:40:34 -123.200153 0.002843 BFGS: 27 10:40:34 -123.200155 0.002609 BFGS: 28 10:40:34 -123.200157 0.002958 BFGS: 29 10:40:34 -123.200160 0.003983 BFGS: 30 10:40:34 -123.200162 0.003442 BFGS: 31 10:40:34 -123.200164 0.001622 BFGS: 32 10:40:34 -123.200164 0.001039 BFGS: 33 10:40:34 -123.200165 0.000873 BFGS: 34 10:40:34 -123.200165 0.000775 BFGS: 35 10:40:34 -123.200165 0.000693 BFGS: 36 10:40:34 -123.200165 0.000528 BFGS: 37 10:40:34 -123.200165 0.000439 BFGS: 38 10:40:34 -123.200165 0.000385 BFGS: 39 10:40:34 -123.200165 0.000358 BFGS: 40 10:40:34 -123.200165 0.000345 BFGS: 41 10:40:34 -123.200165 0.000344 BFGS: 42 10:40:34 -123.200165 0.000308 BFGS: 43 10:40:34 -123.200165 0.000184 BFGS: 44 10:40:34 -123.200165 0.000115 BFGS: 45 10:40:34 -123.200165 0.000113 BFGS: 46 10:40:34 -123.200165 0.000123 BFGS: 47 10:40:34 -123.200165 0.000129 BFGS: 48 10:40:34 -123.200165 0.000154 BFGS: 49 10:40:34 -123.200165 0.000124 BFGS: 50 10:40:34 -123.200165 0.000066 BFGS: 51 10:40:35 -123.200165 0.000037 BFGS: 52 10:40:35 -123.200165 0.000029 BFGS: 53 10:40:35 -123.200165 0.000028 BFGS: 54 10:40:35 -123.200165 0.000039 BFGS: 55 10:40:35 -123.200165 0.000040 BFGS: 56 10:40:35 -123.200165 0.000038 BFGS: 57 10:40:35 -123.200165 0.000023 BFGS: 58 10:40:35 -123.200165 0.000012 BFGS: 59 10:40:35 -123.200165 0.000014 BFGS: 60 10:40:35 -123.200165 0.000020 BFGS: 61 10:40:35 -123.200165 0.000025 BFGS: 62 10:40:35 -123.200165 0.000028 BFGS: 63 10:40:35 -123.200165 0.000022 BFGS: 64 10:40:35 -123.200165 0.000011 BFGS: 65 10:40:35 -123.200165 0.000006 BFGS: 66 10:40:35 -123.200165 0.000005 BFGS: 67 10:40:35 -123.200165 0.000004 BFGS: 68 10:40:35 -123.200165 0.000002 BFGS: 69 10:40:35 -123.200165 0.000002 BFGS: 70 10:40:35 -123.200165 0.000001 BFGS: 71 10:40:35 -123.200165 0.000001 BFGS: 72 10:40:35 -123.200165 0.000001 BFGS: 73 10:40:35 -123.200165 0.000001 BFGS: 74 10:40:35 -123.200165 0.000000 BFGS: 75 10:40:35 -123.200165 0.000000 BFGS: 76 10:40:35 -123.200165 0.000000 BFGS: 77 10:40:35 -123.200165 0.000000 BFGS: 78 10:40:35 -123.200165 0.000000 BFGS: 79 10:40:35 -123.200165 0.000000 BFGS: 80 10:40:35 -123.200165 0.000000 BFGS: 81 10:40:35 -123.200165 0.000000 BFGS: 82 10:40:35 -123.200165 0.000000 BFGS: 83 10:40:35 -123.200165 0.000000 BFGS: 84 10:40:35 -123.200165 0.000000 BFGS: 85 10:40:36 -123.200165 0.000000 BFGS: 86 10:40:36 -123.200165 0.000000 BFGS: 87 10:40:36 -123.200165 0.000000 BFGS: 88 10:40:36 -123.200165 0.000000 BFGS: 89 10:40:36 -123.200165 0.000000 BFGS: 90 10:40:36 -123.200165 0.000000 BFGS: 91 10:40:36 -123.200165 0.000000 BFGS: 92 10:40:36 -123.200165 0.000000 BFGS: 93 10:40:36 -123.200165 0.000000 BFGS: 94 10:40:36 -123.200165 0.000000 BFGS: 95 10:40:36 -123.200165 0.000000 BFGS: 96 10:40:36 -123.200165 0.000000 BFGS: 97 10:40:36 -123.200165 0.000000 BFGS: 98 10:40:36 -123.200165 0.000000 BFGS: 99 10:40:36 -123.200165 0.000000 BFGS: 100 10:40:36 -123.200165 0.000000 BFGS: 101 10:40:36 -123.200165 0.000000 BFGS: 102 10:40:36 -123.200165 0.000000 BFGS: 103 10:40:36 -123.200165 0.000000 BFGS: 104 10:40:36 -123.200165 0.000000 BFGS: 105 10:40:36 -123.200165 0.000000 BFGS: 106 10:40:36 -123.200165 0.000000 BFGS: 107 10:40:36 -123.200165 0.000000 BFGS: 108 10:40:36 -123.200165 0.000000 BFGS: 109 10:40:36 -123.200165 0.000000 BFGS: 110 10:40:36 -123.200165 0.000000 BFGS: 111 10:40:36 -123.200165 0.000000 BFGS: 112 10:40:36 -123.200165 0.000000 BFGS: 113 10:40:36 -123.200165 0.000000 BFGS: 114 10:40:36 -123.200165 0.000000 BFGS: 115 10:40:36 -123.200165 0.000000 BFGS: 116 10:40:36 -123.200165 0.000000 BFGS: 117 10:40:36 -123.200165 0.000000 BFGS: 118 10:40:36 -123.200165 0.000000 BFGS: 119 10:40:36 -123.200165 0.000000 BFGS: 120 10:40:36 -123.200165 0.000000 BFGS: 121 10:40:36 -123.200165 0.000000 BFGS: 122 10:40:36 -123.200165 0.000000 BFGS: 123 10:40:36 -123.200165 0.000000 BFGS: 124 10:40:36 -123.200165 0.000000 BFGS: 125 10:40:36 -123.200165 0.000000 BFGS: 126 10:40:36 -123.200165 0.000000 BFGS: 127 10:40:36 -123.200165 0.000000 BFGS: 128 10:40:36 -123.200165 0.000000 BFGS: 129 10:40:36 -123.200165 0.000000 BFGS: 130 10:40:36 -123.200165 0.000000 BFGS: 131 10:40:36 -123.200165 0.000000 BFGS: 132 10:40:36 -123.200165 0.000000 BFGS: 133 10:40:36 -123.200165 0.000000 BFGS: 134 10:40:36 -123.200165 0.000000 BFGS: 135 10:40:36 -123.200165 0.000000 BFGS: 136 10:40:36 -123.200165 0.000000 BFGS: 137 10:40:36 -123.200165 0.000000 BFGS: 138 10:40:36 -123.200165 0.000000 BFGS: 139 10:40:36 -123.200165 0.000000 BFGS: 140 10:40:36 -123.200165 0.000000 BFGS: 141 10:40:36 -123.200165 0.000000 BFGS: 142 10:40:36 -123.200165 0.000000 BFGS: 143 10:40:36 -123.200165 0.000000 BFGS: 144 10:40:36 -123.200165 0.000000 BFGS: 145 10:40:37 -123.200165 0.000000 BFGS: 146 10:40:37 -123.200165 0.000000 BFGS: 147 10:40:37 -123.200165 0.000000 BFGS: 148 10:40:37 -123.200165 0.000000 BFGS: 149 10:40:37 -123.200165 0.000000 BFGS: 150 10:40:37 -123.200165 0.000000 BFGS: 151 10:40:37 -123.200165 0.000000 BFGS: 152 10:40:37 -123.200165 0.000000 BFGS: 153 10:40:37 -123.200165 0.000000 BFGS: 154 10:40:37 -123.200165 0.000000 BFGS: 155 10:40:37 -123.200165 0.000000 BFGS: 156 10:40:37 -123.200165 0.000000 BFGS: 157 10:40:37 -123.200165 0.000000 BFGS: 158 10:40:37 -123.200165 0.000000 BFGS: 159 10:40:37 -123.200165 0.000000 BFGS: 160 10:40:37 -123.200165 0.000000 BFGS: 161 10:40:37 -123.200165 0.000000 BFGS: 162 10:40:37 -123.200165 0.000000 BFGS: 163 10:40:37 -123.200165 0.000000 BFGS: 164 10:40:37 -123.200165 0.000000 BFGS: 165 10:40:37 -123.200165 0.000000 BFGS: 166 10:40:37 -123.200165 0.000000 BFGS: 167 10:40:37 -123.200165 0.000000 BFGS: 168 10:40:37 -123.200165 0.000000 BFGS: 169 10:40:37 -123.200165 0.000000 BFGS: 170 10:40:37 -123.200165 0.000000 BFGS: 171 10:40:37 -123.200165 0.000000 BFGS: 172 10:40:37 -123.200165 0.000000 BFGS: 173 10:40:37 -123.200165 0.000000 BFGS: 174 10:40:37 -123.200165 0.000000 BFGS: 175 10:40:37 -123.200165 0.000000 BFGS: 176 10:40:37 -123.200165 0.000000 BFGS: 177 10:40:37 -123.200165 0.000000 BFGS: 178 10:40:37 -123.200165 0.000000 BFGS: 179 10:40:37 -123.200165 0.000000 BFGS: 180 10:40:37 -123.200165 0.000000 BFGS: 181 10:40:37 -123.200165 0.000000 BFGS: 182 10:40:37 -123.200165 0.000000 BFGS: 183 10:40:37 -123.200165 0.000000 BFGS: 184 10:40:37 -123.200165 0.000000 BFGS: 185 10:40:37 -123.200165 0.000000 BFGS: 186 10:40:37 -123.200165 0.000000 BFGS: 187 10:40:37 -123.200165 0.000000 BFGS: 188 10:40:37 -123.200165 0.000000 BFGS: 189 10:40:37 -123.200165 0.000000 BFGS: 190 10:40:37 -123.200165 0.000000 BFGS: 191 10:40:37 -123.200165 0.000000 BFGS: 192 10:40:37 -123.200165 0.000000 BFGS: 193 10:40:37 -123.200165 0.000000 BFGS: 194 10:40:38 -123.200165 0.000000 BFGS: 195 10:40:38 -123.200165 0.000000 BFGS: 196 10:40:38 -123.200165 0.000000 BFGS: 197 10:40:38 -123.200165 0.000000 BFGS: 198 10:40:38 -123.200165 0.000000 BFGS: 199 10:40:38 -123.200165 0.000000 BFGS: 200 10:40:38 -123.200165 0.000000 BFGS: 201 10:40:38 -123.200165 0.000000 BFGS: 202 10:40:38 -123.200165 0.000000 BFGS: 203 10:40:38 -123.200165 0.000000 BFGS: 204 10:40:38 -123.200165 0.000000 BFGS: 205 10:40:38 -123.200165 0.000000 BFGS: 206 10:40:38 -123.200165 0.000000 BFGS: 207 10:40:38 -123.200165 0.000000 BFGS: 208 10:40:38 -123.200165 0.000000 BFGS: 209 10:40:38 -123.200165 0.000000 BFGS: 210 10:40:38 -123.200165 0.000000 BFGS: 211 10:40:38 -123.200165 0.000000 BFGS: 212 10:40:38 -123.200165 0.000000 BFGS: 213 10:40:38 -123.200165 0.000000 BFGS: 214 10:40:38 -123.200165 0.000000 BFGS: 215 10:40:38 -123.200165 0.000000 BFGS: 216 10:40:38 -123.200165 0.000000 BFGS: 217 10:40:39 -123.200165 0.000000 BFGS: 218 10:40:39 -123.200165 0.000000 BFGS: 219 10:40:39 -123.200165 0.000000 BFGS: 220 10:40:39 -123.200165 0.000000 BFGS: 221 10:40:39 -123.200165 0.000000 BFGS: 222 10:40:39 -123.200165 0.000000 BFGS: 223 10:40:39 -123.200165 0.000000 BFGS: 224 10:40:39 -123.200165 0.000000 BFGS: 225 10:40:39 -123.200165 0.000000 BFGS: 226 10:40:39 -123.200165 0.000000 BFGS: 227 10:40:39 -123.200165 0.000000 BFGS: 228 10:40:39 -123.200165 0.000000 BFGS: 229 10:40:39 -123.200165 0.000000 BFGS: 230 10:40:39 -123.200165 0.000000 BFGS: 231 10:40:39 -123.200165 0.000000 BFGS: 232 10:40:39 -123.200165 0.000000 BFGS: 233 10:40:39 -123.200165 0.000000 BFGS: 234 10:40:39 -123.200165 0.000000 BFGS: 235 10:40:39 -123.200165 0.000000 BFGS: 236 10:40:39 -123.200165 0.000000 BFGS: 237 10:40:39 -123.200165 0.000000 BFGS: 238 10:40:39 -123.200165 0.000000 BFGS: 239 10:40:39 -123.200165 0.000000 BFGS: 240 10:40:39 -123.200165 0.000000 BFGS: 241 10:40:39 -123.200165 0.000000 BFGS: 242 10:40:39 -123.200165 0.000000 BFGS: 243 10:40:39 -123.200165 0.000000 BFGS: 244 10:40:39 -123.200165 0.000000 BFGS: 245 10:40:39 -123.200165 0.000000 BFGS: 246 10:40:39 -123.200165 0.000000 BFGS: 247 10:40:39 -123.200165 0.000000 BFGS: 248 10:40:39 -123.200165 0.000000 BFGS: 249 10:40:39 -123.200165 0.000000 BFGS: 250 10:40:39 -123.200165 0.000000 BFGS: 251 10:40:39 -123.200165 0.000000 BFGS: 252 10:40:40 -123.200165 0.000000 BFGS: 253 10:40:40 -123.200165 0.000000 BFGS: 254 10:40:40 -123.200165 0.000000 BFGS: 255 10:40:40 -123.200165 0.000000 BFGS: 256 10:40:40 -123.200165 0.000000 BFGS: 257 10:40:40 -123.200165 0.000000 BFGS: 258 10:40:40 -123.200165 0.000000 BFGS: 259 10:40:40 -123.200165 0.000000 BFGS: 260 10:40:40 -123.200165 0.000000 BFGS: 261 10:40:40 -123.200165 0.000000 BFGS: 262 10:40:40 -123.200165 0.000000 BFGS: 263 10:40:40 -123.200165 0.000000 BFGS: 264 10:40:40 -123.200165 0.000000 BFGS: 265 10:40:40 -123.200165 0.000000 BFGS: 266 10:40:40 -123.200165 0.000000 BFGS: 267 10:40:40 -123.200165 0.000000 BFGS: 268 10:40:40 -123.200165 0.000000 BFGS: 269 10:40:40 -123.200165 0.000000 BFGS: 270 10:40:40 -123.200165 0.000000 BFGS: 271 10:40:40 -123.200165 0.000000 BFGS: 272 10:40:40 -123.200165 0.000000 BFGS: 273 10:40:40 -123.200165 0.000000 BFGS: 274 10:40:40 -123.200165 0.000000 BFGS: 275 10:40:40 -123.200165 0.000000 BFGS: 276 10:40:40 -123.200165 0.000000 BFGS: 277 10:40:40 -123.200165 0.000000 BFGS: 278 10:40:40 -123.200165 0.000000 BFGS: 279 10:40:41 -123.200165 0.000000 BFGS: 280 10:40:41 -123.200165 0.000000 BFGS: 281 10:40:41 -123.200165 0.000000 BFGS: 282 10:40:41 -123.200165 0.000000 BFGS: 283 10:40:41 -123.200165 0.000000 BFGS: 284 10:40:41 -123.200165 0.000000 BFGS: 285 10:40:41 -123.200165 0.000000 BFGS: 286 10:40:41 -123.200165 0.000000 BFGS: 287 10:40:41 -123.200165 0.000000 BFGS: 288 10:40:41 -123.200165 0.000000 BFGS: 289 10:40:41 -123.200165 0.000000 BFGS: 290 10:40:41 -123.200165 0.000000 BFGS: 291 10:40:41 -123.200165 0.000000 BFGS: 292 10:40:41 -123.200165 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0.000000 BFGS: 743 10:40:55 -123.200165 0.000000 BFGS: 744 10:40:55 -123.200165 0.000000 BFGS: 745 10:40:55 -123.200165 0.000000 BFGS: 746 10:40:55 -123.200165 0.000000 BFGS: 747 10:40:55 -123.200165 0.000000 BFGS: 748 10:40:55 -123.200165 0.000000 BFGS: 749 10:40:55 -123.200165 0.000000 BFGS: 750 10:40:55 -123.200165 0.000000 BFGS: 751 10:40:55 -123.200165 0.000000 BFGS: 752 10:40:55 -123.200165 0.000000 BFGS: 753 10:40:55 -123.200165 0.000000 BFGS: 754 10:40:55 -123.200165 0.000000 BFGS: 755 10:40:55 -123.200165 0.000000 BFGS: 756 10:40:55 -123.200165 0.000000 BFGS: 757 10:40:55 -123.200165 0.000000 BFGS: 758 10:40:56 -123.200165 0.000000 BFGS: 759 10:40:56 -123.200165 0.000000 BFGS: 760 10:40:56 -123.200165 0.000000 BFGS: 761 10:40:56 -123.200165 0.000000 BFGS: 762 10:40:56 -123.200165 0.000000 BFGS: 763 10:40:56 -123.200165 0.000000 BFGS: 764 10:40:56 -123.200165 0.000000 BFGS: 765 10:40:56 -123.200165 0.000000 BFGS: 766 10:40:56 -123.200165 0.000000 BFGS: 767 10:40:56 -123.200165 0.000000 BFGS: 768 10:40:56 -123.200165 0.000000 BFGS: 769 10:40:56 -123.200165 0.000000 BFGS: 770 10:40:56 -123.200165 0.000000 BFGS: 771 10:40:56 -123.200165 0.000000 BFGS: 772 10:40:56 -123.200165 0.000000 BFGS: 773 10:40:56 -123.200165 0.000000 BFGS: 774 10:40:56 -123.200165 0.000000 BFGS: 775 10:40:56 -123.200165 0.000000 BFGS: 776 10:40:56 -123.200165 0.000000 BFGS: 777 10:40:56 -123.200165 0.000000 BFGS: 778 10:40:56 -123.200165 0.000000 BFGS: 779 10:40:56 -123.200165 0.000000 BFGS: 780 10:40:56 -123.200165 0.000000 BFGS: 781 10:40:56 -123.200165 0.000000 BFGS: 782 10:40:56 -123.200165 0.000000 BFGS: 783 10:40:56 -123.200165 0.000000 BFGS: 784 10:40:56 -123.200165 0.000000 BFGS: 785 10:40:56 -123.200165 0.000000 BFGS: 786 10:40:56 -123.200165 0.000000 BFGS: 787 10:40:56 -123.200165 0.000000 Minimization converged after 787 steps. Maximum force component: 9.938616617188867e-09 eV/Angstrom Maximum stress component: 1.0695488946544742e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.92240443e-50 0.00000000e+00 3.74999270e-02] [0.00000000e+00 8.15866500e-36 1.87499927e-01] [4.96523761e-37 0.00000000e+00 3.37499927e-01] [0.00000000e+00 1.39121641e-36 4.37499928e-01] [0.00000000e+00 4.01332502e-36 6.37499929e-01] [0.00000000e+00 1.30042889e-37 7.37499929e-01] [0.00000000e+00 1.85587867e-36 8.87499928e-01] [3.33333333e-01 6.66666667e-01 8.74999268e-02] [3.33333333e-01 6.66666667e-01 9.87499927e-01] [3.33333333e-01 6.66666667e-01 8.37499928e-01] [3.33333333e-01 6.66666667e-01 6.87499929e-01] [3.33333333e-01 6.66666667e-01 2.37499927e-01] [3.33333333e-01 6.66666667e-01 5.37499928e-01] [3.33333333e-01 6.66666667e-01 3.87499927e-01] [6.66666667e-01 3.33333333e-01 4.87499928e-01] [6.66666667e-01 3.33333333e-01 2.87499927e-01] [6.66666667e-01 3.33333333e-01 5.87499929e-01] [6.66666667e-01 3.33333333e-01 9.37499928e-01] [6.66666667e-01 3.33333333e-01 1.37499927e-01] [6.66666667e-01 3.33333333e-01 7.87499929e-01] [0.00000000e+00 2.10795371e-36 8.49999928e-01] [1.05352122e-37 1.18156889e-37 6.99999929e-01] [4.19991944e-38 0.00000000e+00 5.99999929e-01] [6.82605590e-38 1.76331806e-37 3.99999928e-01] [3.46984160e-37 0.00000000e+00 2.99999927e-01] [0.00000000e+00 1.74090876e-36 1.49999927e-01] [1.42408036e-37 0.00000000e+00 9.99999927e-01] [3.33333333e-01 6.66666667e-01 9.49999927e-01] [3.33333333e-01 6.66666667e-01 7.99999928e-01] [3.33333333e-01 6.66666667e-01 6.49999929e-01] [3.33333333e-01 6.66666667e-01 4.99999928e-01] [3.33333333e-01 6.66666667e-01 3.49999927e-01] [3.33333333e-01 6.66666667e-01 1.99999927e-01] [3.33333333e-01 6.66666667e-01 4.99999268e-02] [6.66666667e-01 3.33333333e-01 2.49999927e-01] [6.66666667e-01 3.33333333e-01 4.49999928e-01] [6.66666667e-01 3.33333333e-01 9.99999267e-02] [6.66666667e-01 3.33333333e-01 5.49999929e-01] [6.66666667e-01 3.33333333e-01 7.49999929e-01] [6.66666667e-01 3.33333333e-01 8.99999928e-01]] cellpar = Cell([[3.822618442550133, -1.696309122509816e-18, 1.1794400628738273e-35], [-1.9113092212750664, 3.310484680223437, 2.3588707868301175e-35], [1.9260969175285815e-34, 5.559783655918914e-34, 62.423097767454856]]) forces = [[-4.02068566e-30 5.47816331e-44 6.15046929e-09] [ 1.20620570e-29 -1.39280637e-29 9.93861662e-09] [-1.60827426e-29 1.39280637e-29 5.09042883e-09] [-3.07507985e-45 -8.87638548e-45 -9.96606186e-10] [-1.20620570e-29 1.39280637e-29 -9.69304341e-09] [-2.82126569e-44 -8.14373707e-44 -9.14347260e-09] [ 8.04137132e-30 -6.96403184e-30 -1.83703312e-09] [ 2.48316150e-44 7.16778090e-44 8.04770681e-09] [-1.40723998e-29 1.39280637e-29 4.14165866e-09] [-4.02068566e-30 -4.04959009e-44 -4.54692325e-09] [-4.02068566e-30 -8.11541253e-44 -9.11187123e-09] [ 2.60900026e-44 7.53102134e-44 8.45553911e-09] [-2.00800114e-44 -5.79620465e-44 -6.50775411e-09] [-1.60827426e-29 1.39280637e-29 2.04815678e-09] [-1.11389094e-44 -3.21530686e-44 -3.61002203e-09] [ 2.26652014e-44 6.54243382e-44 7.34559132e-09] [-8.04137132e-30 6.96403184e-30 -7.98315302e-09] [ 2.44255558e-45 7.05056972e-45 7.91610664e-10] [ 8.04137132e-30 -6.96403184e-30 8.95654745e-09] [-2.25907168e-44 -6.52093345e-44 -7.32145154e-09] [-9.42721973e-45 -2.72121832e-44 -3.05527854e-09] [-2.80778045e-44 -8.10481119e-44 -9.09976813e-09] [-8.04137132e-30 6.96403184e-30 -9.20515308e-09] [ 4.02068566e-30 2.62431810e-45 2.94848597e-10] [ 1.90003187e-44 5.48454548e-44 6.15783526e-09] [ 2.96728840e-44 8.56523957e-44 9.61671928e-09] [ 1.72388477e-44 4.97608727e-44 5.58695808e-09] [ 8.17433981e-45 2.35956771e-44 2.64923124e-09] [-1.68559798e-44 -4.86557038e-44 -5.46287399e-09] [-1.60827426e-29 1.39280637e-29 -9.51674761e-09] [-1.64626988e-44 -4.75204766e-44 -5.33541508e-09] [-1.60827426e-29 1.39280637e-29 3.26672975e-09] [-1.60827426e-29 1.39280637e-29 9.01200030e-09] [ 1.20620570e-29 -1.39280637e-29 7.47080055e-09] [ 2.32791776e-44 6.71966139e-44 7.54457558e-09] [-8.10383091e-45 -2.33921493e-44 -2.62637993e-09] [ 2.68370575e-44 7.74666282e-44 8.69765301e-09] [-2.31631458e-44 -6.68616820e-44 -7.50697072e-09] [-2.49368573e-44 -7.19815967e-44 -8.08181491e-09] [-1.91904464e-45 -5.53942688e-45 -6.21945398e-10]] stress = [ 4.85400947e-12 4.85400947e-12 -1.06954889e-11 8.96494456e-42 3.10554789e-42 -1.20994623e-27] energy per atom = -3.080004130545886 =============================================== 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