element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP48_156_8a8b8c_8a8b8c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48'] model type (only 'standard' supported at this time): standard number of parameter sets: 6 Parameter values for parameter set 0: ['3.7984', '19.611073', '0.072915763', '0.19791786', '0.36457926', '0.48959744', '0.98956311', '0.90623484', '0.61459728', '0.73958057', '0.95833323', '0.8749962', '0.70833323', '0.58333489', '0.45833432', '0.33333369', '0.16666935', '0.04166931', '0.65624853', '0.031266524', '0.15624985', '0.28126677', '0.40624967', '0.57290212', '0.86458035', '0.78123471', '0', '0.83332875', '0.12500045', '0.74999748', '0.25000136', '0.62500059', '0.37499967', '0.54167152', '0.94793594', '0.6979178', '0.11457947', '0.23956406', '0.82293567', '0.32291588', '0.4479017', '0.53124914', '0.49999968', '0.41666651', '0.66666951', '0.29166977', '0.20833254', '0.79166938', '0.083334156', '0.91666936'] Parameter values for parameter set 1: ['3.7985', '19.603528', '0.40624746', '0.7812499', '0.90627178', '0.65624857', '0.53124767', '0.28124833', '0.15624835', '0.031270018', '0.62500039', '0.50000149', '0.37500207', '0.25000137', '0.12500066', '0.74999985', '1.0285085e-06', '0.87500014', '0.072914616', '0.98955975', '0.82291818', '0.69791682', '0.57291583', '0.19791632', '0.44791523', '0.3229159', '0.95832967', '0.79166864', '0.041670317', '0.66666982', '0.16666997', '0.2916708', '0.54167021', '0.41667114', '0.3645786', '0.11457893', '0.23957932', '0.73958017', '0.4895783', '0.61457911', '0.94791609', '0.86456128', '0.45833684', '0.33333701', '0.5833359', '0.2083361', '0.70833542', '0.083334933', '0.83333096', '0.91666875'] Parameter values for parameter set 2: ['3.7985', '19.607608', '0.40627241', '0.82289784', '0.69791615', '0.90624866', '0.53124798', '0.28125017', '0.15624736', '0.031270303', '0.66667599', '0.49999955', '0.37500021', '0.24999936', '0.1250016', '0.79167056', '2.2341228e-06', '0.87500085', '0.072913403', '0.98955892', '0.86460376', '0.73957974', '0.19791571', '0.61460014', '0.32291818', '0.48957905', '0.95833142', '0.83333578', '0.7083353', '0.58333745', '0.45833361', '0.29166777', '0.16667009', '0.041671267', '0.78125037', '0.3645604', '0.11457773', '0.65624607', '0.94791742', '0.4479153', '0.23957991', '0.57289407', '0.6250026', '0.91666901', '0.74999925', '0.54166573', '0.083335031', '0.41666963', '0.33332989', '0.20833482'] Parameter values for parameter set 3: ['3.798', '19.611954', '0.031245962', '0.82294101', '0.69794124', '0.94789385', '0.57294066', '0.44794138', '0.32291673', '0.15624799', '0.54167532', '0.41667556', '0.2916749', '0.6666742', '0.12500022', '2.189229e-06', '0.79167419', '0.91666914', '0.90624878', '0.072915094', '0.73957835', '0.65622656', '0.19789327', '0.28124688', '0.48957808', '0.40622712', '0.37499469', '0.87499783', '0.70833525', '0.62499335', '0.45833576', '0.25000203', '0.16666592', '0.04166975', '0.5312264', '0.11457855', '0.8645781', '0.61457788', '0.9896027', '0.23960286', '0.36457992', '0.78122681', '0.58333651', '0.2083371', '0.4999939', '0.083335277', '0.74999275', '0.83333726', '0.33333383', '0.95833689'] Parameter values for parameter set 4: ['3.7987', '19.60497', '0.40624776', '0.7812493', '0.9062495', '0.65626633', '0.53124939', '0.28124802', '0.15624897', '0.031265919', '0.62500036', '0.50000034', '0.3750011', '0.25000113', '0.1250015', '0.74999963', '1.9656706e-06', '0.87500011', '0.072916088', '0.98956456', '0.86457942', '0.73957956', '0.19791667', '0.57291791', '0.32291571', '0.44791603', '0.95833315', '0.83333404', '0.70833305', '0.54166917', '0.4166704', '0.29167025', '0.16667062', '0.041670797', '0.82291713', '0.11457935', '0.69791642', '0.94791763', '0.61456501', '0.23957862', '0.48957885', '0.36457782', '0.58333215', '0.083335287', '0.66666867', '0.45833501', '0.79166909', '0.33333531', '0.91666956', '0.20833534'] Parameter values for parameter set 5: ['3.7984', '19.607308', '0.031273736', '0.7812468', '0.69789396', '0.90627439', '0.57291696', '0.44791478', '0.2812483', '0.15624833', '0.54167563', '0.41667704', '0.24999914', '0.66666995', '0.12500075', '1.6359349e-06', '0.75000124', '0.87500004', '0.989557', '0.82291647', '0.072914587', '0.65624961', '0.19791602', '0.53124833', '0.32289214', '0.40624518', '0.37500299', '0.95832776', '0.79166883', '0.62499875', '0.5000005', '0.29166448', '0.16666975', '0.041671799', '0.73960443', '0.36460291', '0.48957808', '0.23957941', '0.61458008', '0.94791538', '0.11457915', '0.86455732', '0.33333775', '0.45833696', '0.083335638', '0.5833352', '0.20833529', '0.70833691', '0.8333298', '0.9166688'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.07291576] [0. 0. 0.19791786] [0. 0. 0.36457926] [0. 0. 0.48959744] [0. 0. 0.98956311] [0. 0. 0.90623484] [0. 0. 0.61459728] [0. 0. 0.73958057] [0.33333333 0.66666667 0.65624853] [0.33333333 0.66666667 0.03126652] [0.33333333 0.66666667 0.15624985] [0.33333333 0.66666667 0.28126677] [0.33333333 0.66666667 0.40624967] [0.33333333 0.66666667 0.57290212] [0.33333333 0.66666667 0.86458035] [0.33333333 0.66666667 0.78123471] [0.66666667 0.33333333 0.94793594] [0.66666667 0.33333333 0.6979178 ] [0.66666667 0.33333333 0.11457947] [0.66666667 0.33333333 0.23956406] [0.66666667 0.33333333 0.82293567] [0.66666667 0.33333333 0.32291588] [0.66666667 0.33333333 0.4479017 ] [0.66666667 0.33333333 0.53124914] [0. 0. 0.95833323] [0. 0. 0.8749962 ] [0. 0. 0.70833323] [0. 0. 0.58333489] [0. 0. 0.45833432] [0. 0. 0.33333369] [0. 0. 0.16666935] [0. 0. 0.04166931] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.83332875] [0.33333333 0.66666667 0.12500045] [0.33333333 0.66666667 0.74999748] [0.33333333 0.66666667 0.25000136] [0.33333333 0.66666667 0.62500059] [0.33333333 0.66666667 0.37499967] [0.33333333 0.66666667 0.54167152] [0.66666667 0.33333333 0.49999968] [0.66666667 0.33333333 0.41666651] [0.66666667 0.33333333 0.66666951] [0.66666667 0.33333333 0.29166977] [0.66666667 0.33333333 0.20833254] [0.66666667 0.33333333 0.79166938] [0.66666667 0.33333333 0.08333416] [0.66666667 0.33333333 0.91666936]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 74.4907]] ========================================= Step Time Energy fmax BFGS: 0 14:52:09 -147.756624 0.202788 BFGS: 1 14:52:10 -147.758442 0.198557 BFGS: 2 14:52:10 -147.779507 0.195778 BFGS: 3 14:52:10 -147.793780 0.239346 BFGS: 4 14:52:10 -147.807830 0.258579 BFGS: 5 14:52:10 -147.821494 0.228769 BFGS: 6 14:52:10 -147.832722 0.158239 BFGS: 7 14:52:10 -147.838334 0.075987 BFGS: 8 14:52:10 -147.838986 0.063966 BFGS: 9 14:52:10 -147.839635 0.036044 BFGS: 10 14:52:10 -147.839863 0.032244 BFGS: 11 14:52:10 -147.840066 0.021144 BFGS: 12 14:52:10 -147.840132 0.012995 BFGS: 13 14:52:10 -147.840153 0.007005 BFGS: 14 14:52:10 -147.840160 0.004537 BFGS: 15 14:52:10 -147.840163 0.003235 BFGS: 16 14:52:10 -147.840165 0.002520 BFGS: 17 14:52:10 -147.840168 0.002270 BFGS: 18 14:52:10 -147.840169 0.002044 BFGS: 19 14:52:10 -147.840170 0.001967 BFGS: 20 14:52:10 -147.840170 0.001988 BFGS: 21 14:52:10 -147.840171 0.002054 BFGS: 22 14:52:10 -147.840172 0.002123 BFGS: 23 14:52:10 -147.840173 0.002132 BFGS: 24 14:52:10 -147.840173 0.002058 BFGS: 25 14:52:10 -147.840174 0.001939 BFGS: 26 14:52:10 -147.840175 0.001936 BFGS: 27 14:52:10 -147.840176 0.002309 BFGS: 28 14:52:10 -147.840178 0.003313 BFGS: 29 14:52:10 -147.840180 0.004667 BFGS: 30 14:52:10 -147.840184 0.004972 BFGS: 31 14:52:10 -147.840188 0.003542 BFGS: 32 14:52:10 -147.840190 0.002348 BFGS: 33 14:52:10 -147.840192 0.002416 BFGS: 34 14:52:10 -147.840193 0.002172 BFGS: 35 14:52:10 -147.840195 0.002134 BFGS: 36 14:52:10 -147.840196 0.001758 BFGS: 37 14:52:10 -147.840197 0.001367 BFGS: 38 14:52:10 -147.840197 0.000929 BFGS: 39 14:52:10 -147.840197 0.000739 BFGS: 40 14:52:11 -147.840198 0.000900 BFGS: 41 14:52:11 -147.840198 0.001068 BFGS: 42 14:52:11 -147.840198 0.000814 BFGS: 43 14:52:11 -147.840198 0.000569 BFGS: 44 14:52:11 -147.840198 0.000548 BFGS: 45 14:52:11 -147.840198 0.000404 BFGS: 46 14:52:11 -147.840198 0.000389 BFGS: 47 14:52:11 -147.840198 0.000292 BFGS: 48 14:52:11 -147.840198 0.000196 BFGS: 49 14:52:11 -147.840198 0.000184 BFGS: 50 14:52:11 -147.840198 0.000154 BFGS: 51 14:52:11 -147.840198 0.000164 BFGS: 52 14:52:11 -147.840198 0.000143 BFGS: 53 14:52:11 -147.840198 0.000150 BFGS: 54 14:52:11 -147.840198 0.000125 BFGS: 55 14:52:11 -147.840198 0.000096 BFGS: 56 14:52:11 -147.840198 0.000086 BFGS: 57 14:52:11 -147.840198 0.000094 BFGS: 58 14:52:11 -147.840198 0.000078 BFGS: 59 14:52:11 -147.840198 0.000069 BFGS: 60 14:52:11 -147.840198 0.000046 BFGS: 61 14:52:11 -147.840198 0.000059 BFGS: 62 14:52:11 -147.840198 0.000064 BFGS: 63 14:52:11 -147.840198 0.000056 BFGS: 64 14:52:11 -147.840198 0.000052 BFGS: 65 14:52:11 -147.840198 0.000038 BFGS: 66 14:52:11 -147.840198 0.000045 BFGS: 67 14:52:11 -147.840198 0.000042 BFGS: 68 14:52:11 -147.840198 0.000040 BFGS: 69 14:52:11 -147.840198 0.000041 BFGS: 70 14:52:12 -147.840198 0.000038 BFGS: 71 14:52:12 -147.840198 0.000027 BFGS: 72 14:52:12 -147.840198 0.000015 BFGS: 73 14:52:12 -147.840198 0.000010 BFGS: 74 14:52:12 -147.840198 0.000013 BFGS: 75 14:52:12 -147.840198 0.000016 BFGS: 76 14:52:12 -147.840198 0.000021 BFGS: 77 14:52:12 -147.840198 0.000027 BFGS: 78 14:52:12 -147.840198 0.000027 BFGS: 79 14:52:12 -147.840198 0.000018 BFGS: 80 14:52:12 -147.840198 0.000008 BFGS: 81 14:52:12 -147.840198 0.000004 BFGS: 82 14:52:12 -147.840198 0.000002 BFGS: 83 14:52:12 -147.840198 0.000002 BFGS: 84 14:52:12 -147.840198 0.000001 BFGS: 85 14:52:12 -147.840198 0.000001 BFGS: 86 14:52:13 -147.840198 0.000001 BFGS: 87 14:52:13 -147.840198 0.000000 BFGS: 88 14:52:13 -147.840198 0.000000 BFGS: 89 14:52:13 -147.840198 0.000000 BFGS: 90 14:52:13 -147.840198 0.000000 BFGS: 91 14:52:13 -147.840198 0.000000 BFGS: 92 14:52:13 -147.840198 0.000000 BFGS: 93 14:52:13 -147.840198 0.000000 BFGS: 94 14:52:13 -147.840198 0.000000 BFGS: 95 14:52:13 -147.840198 0.000000 BFGS: 96 14:52:13 -147.840198 0.000000 BFGS: 97 14:52:13 -147.840198 0.000000 BFGS: 98 14:52:13 -147.840198 0.000000 BFGS: 99 14:52:13 -147.840198 0.000000 BFGS: 100 14:52:13 -147.840198 0.000000 BFGS: 101 14:52:13 -147.840198 0.000000 BFGS: 102 14:52:13 -147.840198 0.000000 BFGS: 103 14:52:13 -147.840198 0.000000 BFGS: 104 14:52:13 -147.840198 0.000000 BFGS: 105 14:52:13 -147.840198 0.000000 BFGS: 106 14:52:13 -147.840198 0.000000 BFGS: 107 14:52:13 -147.840198 0.000000 BFGS: 108 14:52:13 -147.840198 0.000000 BFGS: 109 14:52:13 -147.840198 0.000000 BFGS: 110 14:52:13 -147.840198 0.000000 BFGS: 111 14:52:13 -147.840198 0.000000 BFGS: 112 14:52:14 -147.840198 0.000000 BFGS: 113 14:52:14 -147.840198 0.000000 BFGS: 114 14:52:14 -147.840198 0.000000 BFGS: 115 14:52:14 -147.840198 0.000000 BFGS: 116 14:52:14 -147.840198 0.000000 BFGS: 117 14:52:14 -147.840198 0.000000 BFGS: 118 14:52:14 -147.840198 0.000000 BFGS: 119 14:52:14 -147.840198 0.000000 BFGS: 120 14:52:14 -147.840198 0.000000 BFGS: 121 14:52:14 -147.840198 0.000000 BFGS: 122 14:52:14 -147.840198 0.000000 BFGS: 123 14:52:14 -147.840198 0.000000 BFGS: 124 14:52:14 -147.840198 0.000000 BFGS: 125 14:52:14 -147.840198 0.000000 BFGS: 126 14:52:14 -147.840198 0.000000 BFGS: 127 14:52:14 -147.840198 0.000000 BFGS: 128 14:52:14 -147.840198 0.000000 BFGS: 129 14:52:14 -147.840198 0.000000 BFGS: 130 14:52:15 -147.840198 0.000000 BFGS: 131 14:52:15 -147.840198 0.000000 BFGS: 132 14:52:15 -147.840198 0.000000 BFGS: 133 14:52:15 -147.840198 0.000000 BFGS: 134 14:52:15 -147.840198 0.000000 BFGS: 135 14:52:15 -147.840198 0.000000 BFGS: 136 14:52:15 -147.840198 0.000000 BFGS: 137 14:52:15 -147.840198 0.000000 BFGS: 138 14:52:15 -147.840198 0.000000 BFGS: 139 14:52:15 -147.840198 0.000000 BFGS: 140 14:52:15 -147.840198 0.000000 BFGS: 141 14:52:15 -147.840198 0.000000 BFGS: 142 14:52:15 -147.840198 0.000000 BFGS: 143 14:52:15 -147.840198 0.000000 BFGS: 144 14:52:15 -147.840198 0.000000 BFGS: 145 14:52:15 -147.840198 0.000000 BFGS: 146 14:52:16 -147.840198 0.000000 BFGS: 147 14:52:16 -147.840198 0.000000 BFGS: 148 14:52:16 -147.840198 0.000000 BFGS: 149 14:52:16 -147.840198 0.000000 BFGS: 150 14:52:16 -147.840198 0.000000 BFGS: 151 14:52:16 -147.840198 0.000000 BFGS: 152 14:52:16 -147.840198 0.000000 BFGS: 153 14:52:16 -147.840198 0.000000 BFGS: 154 14:52:16 -147.840198 0.000000 BFGS: 155 14:52:16 -147.840198 0.000000 BFGS: 156 14:52:16 -147.840198 0.000000 BFGS: 157 14:52:16 -147.840198 0.000000 BFGS: 158 14:52:16 -147.840198 0.000000 BFGS: 159 14:52:17 -147.840198 0.000000 BFGS: 160 14:52:17 -147.840198 0.000000 BFGS: 161 14:52:17 -147.840198 0.000000 BFGS: 162 14:52:17 -147.840198 0.000000 BFGS: 163 14:52:17 -147.840198 0.000000 BFGS: 164 14:52:17 -147.840198 0.000000 BFGS: 165 14:52:17 -147.840198 0.000000 BFGS: 166 14:52:17 -147.840198 0.000000 BFGS: 167 14:52:17 -147.840198 0.000000 BFGS: 168 14:52:17 -147.840198 0.000000 BFGS: 169 14:52:17 -147.840198 0.000000 BFGS: 170 14:52:17 -147.840198 0.000000 BFGS: 171 14:52:17 -147.840198 0.000000 BFGS: 172 14:52:17 -147.840198 0.000000 BFGS: 173 14:52:17 -147.840198 0.000000 BFGS: 174 14:52:17 -147.840198 0.000000 BFGS: 175 14:52:17 -147.840198 0.000000 BFGS: 176 14:52:17 -147.840198 0.000000 BFGS: 177 14:52:18 -147.840198 0.000000 BFGS: 178 14:52:18 -147.840198 0.000000 BFGS: 179 14:52:18 -147.840198 0.000000 BFGS: 180 14:52:18 -147.840198 0.000000 BFGS: 181 14:52:18 -147.840198 0.000000 BFGS: 182 14:52:18 -147.840198 0.000000 BFGS: 183 14:52:18 -147.840198 0.000000 BFGS: 184 14:52:18 -147.840198 0.000000 BFGS: 185 14:52:18 -147.840198 0.000000 BFGS: 186 14:52:18 -147.840198 0.000000 BFGS: 187 14:52:18 -147.840198 0.000000 BFGS: 188 14:52:18 -147.840198 0.000000 BFGS: 189 14:52:18 -147.840198 0.000000 BFGS: 190 14:52:18 -147.840198 0.000000 BFGS: 191 14:52:18 -147.840198 0.000000 BFGS: 192 14:52:18 -147.840198 0.000000 BFGS: 193 14:52:18 -147.840198 0.000000 BFGS: 194 14:52:18 -147.840198 0.000000 BFGS: 195 14:52:18 -147.840198 0.000000 BFGS: 196 14:52:18 -147.840198 0.000000 BFGS: 197 14:52:19 -147.840198 0.000000 BFGS: 198 14:52:19 -147.840198 0.000000 BFGS: 199 14:52:19 -147.840198 0.000000 BFGS: 200 14:52:19 -147.840198 0.000000 BFGS: 201 14:52:19 -147.840198 0.000000 BFGS: 202 14:52:19 -147.840198 0.000000 BFGS: 203 14:52:19 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1806 14:53:50 -147.840198 0.000000 BFGS: 1807 14:53:50 -147.840198 0.000000 BFGS: 1808 14:53:50 -147.840198 0.000000 BFGS: 1809 14:53:50 -147.840198 0.000000 BFGS: 1810 14:53:50 -147.840198 0.000000 BFGS: 1811 14:53:50 -147.840198 0.000000 BFGS: 1812 14:53:50 -147.840198 0.000000 BFGS: 1813 14:53:50 -147.840198 0.000000 BFGS: 1814 14:53:50 -147.840198 0.000000 BFGS: 1815 14:53:51 -147.840198 0.000000 BFGS: 1816 14:53:51 -147.840198 0.000000 BFGS: 1817 14:53:51 -147.840198 0.000000 BFGS: 1818 14:53:51 -147.840198 0.000000 BFGS: 1819 14:53:51 -147.840198 0.000000 BFGS: 1820 14:53:51 -147.840198 0.000000 BFGS: 1821 14:53:51 -147.840198 0.000000 BFGS: 1822 14:53:51 -147.840198 0.000000 BFGS: 1823 14:53:51 -147.840198 0.000000 BFGS: 1824 14:53:51 -147.840198 0.000000 BFGS: 1825 14:53:51 -147.840198 0.000000 BFGS: 1826 14:53:51 -147.840198 0.000000 BFGS: 1827 14:53:51 -147.840198 0.000000 BFGS: 1828 14:53:51 -147.840198 0.000000 BFGS: 1829 14:53:51 -147.840198 0.000000 BFGS: 1830 14:53:51 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0.000000 BFGS: 1855 14:53:52 -147.840198 0.000000 BFGS: 1856 14:53:53 -147.840198 0.000000 BFGS: 1857 14:53:53 -147.840198 0.000000 BFGS: 1858 14:53:53 -147.840198 0.000000 BFGS: 1859 14:53:53 -147.840198 0.000000 BFGS: 1860 14:53:53 -147.840198 0.000000 BFGS: 1861 14:53:53 -147.840198 0.000000 BFGS: 1862 14:53:53 -147.840198 0.000000 BFGS: 1863 14:53:53 -147.840198 0.000000 BFGS: 1864 14:53:53 -147.840198 0.000000 BFGS: 1865 14:53:53 -147.840198 0.000000 BFGS: 1866 14:53:53 -147.840198 0.000000 BFGS: 1867 14:53:53 -147.840198 0.000000 BFGS: 1868 14:53:53 -147.840198 0.000000 BFGS: 1869 14:53:53 -147.840198 0.000000 BFGS: 1870 14:53:53 -147.840198 0.000000 BFGS: 1871 14:53:53 -147.840198 0.000000 BFGS: 1872 14:53:53 -147.840198 0.000000 BFGS: 1873 14:53:53 -147.840198 0.000000 BFGS: 1874 14:53:53 -147.840198 0.000000 BFGS: 1875 14:53:54 -147.840198 0.000000 BFGS: 1876 14:53:54 -147.840198 0.000000 BFGS: 1877 14:53:54 -147.840198 0.000000 BFGS: 1878 14:53:54 -147.840198 0.000000 BFGS: 1879 14:53:54 -147.840198 0.000000 BFGS: 1880 14:53:54 -147.840198 0.000000 BFGS: 1881 14:53:54 -147.840198 0.000000 BFGS: 1882 14:53:54 -147.840198 0.000000 BFGS: 1883 14:53:54 -147.840198 0.000000 BFGS: 1884 14:53:54 -147.840198 0.000000 BFGS: 1885 14:53:54 -147.840198 0.000000 BFGS: 1886 14:53:54 -147.840198 0.000000 BFGS: 1887 14:53:54 -147.840198 0.000000 BFGS: 1888 14:53:54 -147.840198 0.000000 BFGS: 1889 14:53:54 -147.840198 0.000000 BFGS: 1890 14:53:55 -147.840198 0.000000 BFGS: 1891 14:53:55 -147.840198 0.000000 BFGS: 1892 14:53:55 -147.840198 0.000000 BFGS: 1893 14:53:55 -147.840198 0.000000 BFGS: 1894 14:53:55 -147.840198 0.000000 BFGS: 1895 14:53:55 -147.840198 0.000000 BFGS: 1896 14:53:55 -147.840198 0.000000 BFGS: 1897 14:53:55 -147.840198 0.000000 BFGS: 1898 14:53:55 -147.840198 0.000000 BFGS: 1899 14:53:55 -147.840198 0.000000 BFGS: 1900 14:53:55 -147.840198 0.000000 BFGS: 1901 14:53:55 -147.840198 0.000000 BFGS: 1902 14:53:55 -147.840198 0.000000 BFGS: 1903 14:53:55 -147.840198 0.000000 BFGS: 1904 14:53:55 -147.840198 0.000000 BFGS: 1905 14:53:55 -147.840198 0.000000 BFGS: 1906 14:53:55 -147.840198 0.000000 BFGS: 1907 14:53:55 -147.840198 0.000000 BFGS: 1908 14:53:55 -147.840198 0.000000 BFGS: 1909 14:53:55 -147.840198 0.000000 BFGS: 1910 14:53:55 -147.840198 0.000000 BFGS: 1911 14:53:56 -147.840198 0.000000 BFGS: 1912 14:53:56 -147.840198 0.000000 BFGS: 1913 14:53:56 -147.840198 0.000000 BFGS: 1914 14:53:56 -147.840198 0.000000 BFGS: 1915 14:53:56 -147.840198 0.000000 BFGS: 1916 14:53:56 -147.840198 0.000000 BFGS: 1917 14:53:56 -147.840198 0.000000 BFGS: 1918 14:53:56 -147.840198 0.000000 BFGS: 1919 14:53:56 -147.840198 0.000000 BFGS: 1920 14:53:56 -147.840198 0.000000 BFGS: 1921 14:53:56 -147.840198 0.000000 BFGS: 1922 14:53:56 -147.840198 0.000000 BFGS: 1923 14:53:56 -147.840198 0.000000 BFGS: 1924 14:53:56 -147.840198 0.000000 BFGS: 1925 14:53:56 -147.840198 0.000000 BFGS: 1926 14:53:56 -147.840198 0.000000 BFGS: 1927 14:53:56 -147.840198 0.000000 BFGS: 1928 14:53:56 -147.840198 0.000000 BFGS: 1929 14:53:56 -147.840198 0.000000 BFGS: 1930 14:53:56 -147.840198 0.000000 BFGS: 1931 14:53:56 -147.840198 0.000000 BFGS: 1932 14:53:57 -147.840198 0.000000 BFGS: 1933 14:53:57 -147.840198 0.000000 BFGS: 1934 14:53:57 -147.840198 0.000000 BFGS: 1935 14:53:57 -147.840198 0.000000 BFGS: 1936 14:53:57 -147.840198 0.000000 BFGS: 1937 14:53:57 -147.840198 0.000000 BFGS: 1938 14:53:57 -147.840198 0.000000 BFGS: 1939 14:53:57 -147.840198 0.000000 BFGS: 1940 14:53:57 -147.840198 0.000000 BFGS: 1941 14:53:57 -147.840198 0.000000 BFGS: 1942 14:53:57 -147.840198 0.000000 BFGS: 1943 14:53:57 -147.840198 0.000000 BFGS: 1944 14:53:57 -147.840198 0.000000 BFGS: 1945 14:53:57 -147.840198 0.000000 BFGS: 1946 14:53:57 -147.840198 0.000000 BFGS: 1947 14:53:57 -147.840198 0.000000 BFGS: 1948 14:53:57 -147.840198 0.000000 BFGS: 1949 14:53:57 -147.840198 0.000000 BFGS: 1950 14:53:57 -147.840198 0.000000 BFGS: 1951 14:53:57 -147.840198 0.000000 BFGS: 1952 14:53:57 -147.840198 0.000000 BFGS: 1953 14:53:58 -147.840198 0.000000 BFGS: 1954 14:53:58 -147.840198 0.000000 BFGS: 1955 14:53:58 -147.840198 0.000000 BFGS: 1956 14:53:58 -147.840198 0.000000 BFGS: 1957 14:53:58 -147.840198 0.000000 BFGS: 1958 14:53:58 -147.840198 0.000000 BFGS: 1959 14:53:58 -147.840198 0.000000 BFGS: 1960 14:53:58 -147.840198 0.000000 BFGS: 1961 14:53:58 -147.840198 0.000000 BFGS: 1962 14:53:58 -147.840198 0.000000 BFGS: 1963 14:53:58 -147.840198 0.000000 BFGS: 1964 14:53:58 -147.840198 0.000000 BFGS: 1965 14:53:58 -147.840198 0.000000 BFGS: 1966 14:53:58 -147.840198 0.000000 BFGS: 1967 14:53:58 -147.840198 0.000000 BFGS: 1968 14:53:58 -147.840198 0.000000 BFGS: 1969 14:53:58 -147.840198 0.000000 BFGS: 1970 14:53:58 -147.840198 0.000000 BFGS: 1971 14:53:58 -147.840198 0.000000 BFGS: 1972 14:53:58 -147.840198 0.000000 BFGS: 1973 14:53:58 -147.840198 0.000000 BFGS: 1974 14:53:58 -147.840198 0.000000 BFGS: 1975 14:53:58 -147.840198 0.000000 BFGS: 1976 14:53:58 -147.840198 0.000000 BFGS: 1977 14:53:58 -147.840198 0.000000 BFGS: 1978 14:53:59 -147.840198 0.000000 BFGS: 1979 14:53:59 -147.840198 0.000000 BFGS: 1980 14:53:59 -147.840198 0.000000 BFGS: 1981 14:53:59 -147.840198 0.000000 BFGS: 1982 14:53:59 -147.840198 0.000000 BFGS: 1983 14:53:59 -147.840198 0.000000 BFGS: 1984 14:53:59 -147.840198 0.000000 BFGS: 1985 14:53:59 -147.840198 0.000000 BFGS: 1986 14:53:59 -147.840198 0.000000 BFGS: 1987 14:53:59 -147.840198 0.000000 BFGS: 1988 14:53:59 -147.840198 0.000000 BFGS: 1989 14:53:59 -147.840198 0.000000 BFGS: 1990 14:53:59 -147.840198 0.000000 BFGS: 1991 14:53:59 -147.840198 0.000000 BFGS: 1992 14:53:59 -147.840198 0.000000 BFGS: 1993 14:53:59 -147.840198 0.000000 BFGS: 1994 14:53:59 -147.840198 0.000000 BFGS: 1995 14:53:59 -147.840198 0.000000 BFGS: 1996 14:53:59 -147.840198 0.000000 BFGS: 1997 14:53:59 -147.840198 0.000000 BFGS: 1998 14:53:59 -147.840198 0.000000 BFGS: 1999 14:53:59 -147.840198 0.000000 BFGS: 2000 14:53:59 -147.840198 0.000000 BFGS: 2001 14:54:00 -147.840198 0.000000 BFGS: 2002 14:54:00 -147.840198 0.000000 BFGS: 2003 14:54:00 -147.840198 0.000000 BFGS: 2004 14:54:00 -147.840198 0.000000 BFGS: 2005 14:54:00 -147.840198 0.000000 BFGS: 2006 14:54:00 -147.840198 0.000000 BFGS: 2007 14:54:00 -147.840198 0.000000 BFGS: 2008 14:54:00 -147.840198 0.000000 BFGS: 2009 14:54:00 -147.840198 0.000000 BFGS: 2010 14:54:00 -147.840198 0.000000 BFGS: 2011 14:54:00 -147.840198 0.000000 BFGS: 2012 14:54:00 -147.840198 0.000000 BFGS: 2013 14:54:00 -147.840198 0.000000 BFGS: 2014 14:54:00 -147.840198 0.000000 BFGS: 2015 14:54:00 -147.840198 0.000000 BFGS: 2016 14:54:00 -147.840198 0.000000 BFGS: 2017 14:54:00 -147.840198 0.000000 BFGS: 2018 14:54:00 -147.840198 0.000000 BFGS: 2019 14:54:00 -147.840198 0.000000 BFGS: 2020 14:54:00 -147.840198 0.000000 BFGS: 2021 14:54:00 -147.840198 0.000000 BFGS: 2022 14:54:00 -147.840198 0.000000 BFGS: 2023 14:54:00 -147.840198 0.000000 BFGS: 2024 14:54:01 -147.840198 0.000000 BFGS: 2025 14:54:01 -147.840198 0.000000 BFGS: 2026 14:54:01 -147.840198 0.000000 BFGS: 2027 14:54:01 -147.840198 0.000000 BFGS: 2028 14:54:01 -147.840198 0.000000 BFGS: 2029 14:54:01 -147.840198 0.000000 BFGS: 2030 14:54:01 -147.840198 0.000000 BFGS: 2031 14:54:01 -147.840198 0.000000 BFGS: 2032 14:54:01 -147.840198 0.000000 BFGS: 2033 14:54:01 -147.840198 0.000000 BFGS: 2034 14:54:01 -147.840198 0.000000 BFGS: 2035 14:54:01 -147.840198 0.000000 BFGS: 2036 14:54:01 -147.840198 0.000000 BFGS: 2037 14:54:01 -147.840198 0.000000 BFGS: 2038 14:54:01 -147.840198 0.000000 Minimization converged after 2038 steps. Maximum force component: 9.932869020345958e-09 eV/Angstrom Maximum stress component: 2.919689869203883e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.24358563e-41 0.00000000e+00 7.29166514e-02] [4.67381452e-37 0.00000000e+00 1.97916652e-01] [4.63123358e-36 0.00000000e+00 3.64583319e-01] [0.00000000e+00 9.41677349e-37 4.89583318e-01] [5.22597209e-36 0.00000000e+00 9.89583318e-01] [2.63828649e-36 0.00000000e+00 9.06249984e-01] [0.00000000e+00 1.68115378e-35 6.14583317e-01] [0.00000000e+00 7.59933756e-36 7.39583317e-01] [3.33333333e-01 6.66666667e-01 6.56249984e-01] [3.33333333e-01 6.66666667e-01 3.12499845e-02] [3.33333333e-01 6.66666667e-01 1.56249985e-01] [3.33333333e-01 6.66666667e-01 2.81249986e-01] [3.33333333e-01 6.66666667e-01 4.06249985e-01] [3.33333333e-01 6.66666667e-01 5.72916651e-01] [3.33333333e-01 6.66666667e-01 8.64583317e-01] [3.33333333e-01 6.66666667e-01 7.81249983e-01] [6.66666667e-01 3.33333333e-01 9.47916651e-01] [6.66666667e-01 3.33333333e-01 6.97916650e-01] [6.66666667e-01 3.33333333e-01 1.14583318e-01] [6.66666667e-01 3.33333333e-01 2.39583319e-01] [6.66666667e-01 3.33333333e-01 8.22916650e-01] [6.66666667e-01 3.33333333e-01 3.22916652e-01] [6.66666667e-01 3.33333333e-01 4.47916652e-01] [6.66666667e-01 3.33333333e-01 5.31249984e-01] [0.00000000e+00 0.00000000e+00 9.58333317e-01] [0.00000000e+00 8.63133895e-36 8.74999984e-01] [0.00000000e+00 1.82704423e-36 7.08333317e-01] [8.68406248e-38 0.00000000e+00 5.83333317e-01] [0.00000000e+00 2.69104665e-37 4.58333318e-01] [0.00000000e+00 6.52572512e-37 3.33333319e-01] [0.00000000e+00 1.06684291e-36 1.66666652e-01] [7.83431399e-37 0.00000000e+00 4.16666513e-02] [3.33333333e-01 6.66666667e-01 9.99999984e-01] [3.33333333e-01 6.66666667e-01 8.33333317e-01] [3.33333333e-01 6.66666667e-01 1.24999985e-01] [3.33333333e-01 6.66666667e-01 7.49999983e-01] [3.33333333e-01 6.66666667e-01 2.49999986e-01] [3.33333333e-01 6.66666667e-01 6.24999984e-01] [3.33333333e-01 6.66666667e-01 3.74999985e-01] [3.33333333e-01 6.66666667e-01 5.41666651e-01] [6.66666667e-01 3.33333333e-01 4.99999985e-01] [6.66666667e-01 3.33333333e-01 4.16666652e-01] [6.66666667e-01 3.33333333e-01 6.66666650e-01] [6.66666667e-01 3.33333333e-01 2.91666652e-01] [6.66666667e-01 3.33333333e-01 2.08333319e-01] [6.66666667e-01 3.33333333e-01 7.91666650e-01] [6.66666667e-01 3.33333333e-01 8.33333182e-02] [6.66666667e-01 3.33333333e-01 9.16666650e-01]] cellpar = Cell([[3.822618442578021, -4.985017438045893e-18, -5.205730437498454e-32], [-1.9113092212890106, 3.310484680247117, -1.0411460865435567e-31], [-1.0201309685887404e-30, -2.9448644529828102e-30, 74.90771732280864]]) forces = [[-2.31500382e-41 -6.68284041e-41 1.69989597e-09] [ 6.28798842e-41 1.81518591e-40 -4.61723910e-09] [ 1.08028064e-40 3.11850161e-40 -7.93244785e-09] [ 4.07285497e-41 1.17573196e-40 -2.99067746e-09] [-1.84936246e-41 -5.33864957e-41 1.35797779e-09] [-7.31325880e-41 -2.11115597e-40 5.37009012e-09] [-8.02711173e-41 -2.31722756e-40 5.89426882e-09] [-1.31285756e-40 -3.78989335e-40 9.64024879e-09] [ 5.62895992e-29 -5.57122548e-29 7.20383034e-09] [ 1.79808277e-41 5.19061787e-41 -1.32032337e-09] [ 1.03083270e-40 2.97575770e-40 -7.56935404e-09] [-4.82482279e-29 5.57122548e-29 -6.23857595e-09] [ 8.04137132e-30 9.92049772e-41 -2.52345033e-09] [ 4.23068489e-42 1.22129353e-41 -3.10657119e-10] [-1.14990880e-40 -3.31950079e-40 8.44372400e-09] [ 1.60827426e-29 -3.74122277e-40 9.51644623e-09] [-6.59293015e-41 -1.90321500e-40 4.84115631e-09] [-5.40192496e-41 -1.55940142e-40 3.96660704e-09] [-5.62895992e-29 5.57122548e-29 -4.20421116e-09] [ 8.04137132e-30 3.51247936e-40 -8.93459862e-09] [-1.60827426e-29 -2.78243450e-40 7.07760361e-09] [ 6.95221157e-41 2.00693062e-40 -5.10497490e-09] [ 5.09398928e-41 1.47050805e-40 -3.74049138e-09] [-8.04137132e-30 -1.02569301e-40 2.60902772e-09] [-8.25664361e-41 -2.38348771e-40 6.06281296e-09] [-3.87279133e-41 -1.11797856e-40 2.84377170e-09] [-1.10679351e-40 -3.19503766e-40 8.12713052e-09] [-1.99950652e-41 -5.77207816e-41 1.46822784e-09] [ 5.17420313e-41 1.49366379e-40 -3.79939202e-09] [ 1.35270806e-40 3.90493182e-40 -9.93286902e-09] [ 6.15001353e-41 1.77535599e-40 -4.51592481e-09] [ 4.59287573e-41 1.32584902e-40 -3.37252615e-09] [ 2.89693147e-41 8.36272084e-41 -2.12720259e-09] [-1.60827426e-29 -3.71821528e-40 9.45792376e-09] [ 8.04137132e-30 2.71073082e-40 -6.89521264e-09] [-1.08389592e-40 -3.12893803e-40 7.95899468e-09] [-4.82482279e-29 5.57122548e-29 -9.01058493e-09] [-6.80106102e-41 -1.96329721e-40 4.99398579e-09] [ 7.65947950e-41 2.21110128e-40 -5.62431827e-09] [-1.60827426e-29 -3.99847475e-41 1.01708170e-09] [ 1.80705041e-41 5.21650521e-41 -1.32690826e-09] [-4.82482279e-29 5.57122548e-29 -2.91396568e-09] [-6.43309706e-29 5.57122548e-29 4.54912761e-09] [-1.60827426e-29 2.11657735e-40 -5.38387978e-09] [ 1.16611383e-40 3.36628067e-40 -8.56271672e-09] [ 6.43309706e-29 -5.57122548e-29 4.76508764e-09] [ 3.24498694e-41 9.36747044e-41 -2.38277802e-09] [-3.36412490e-41 -9.71139210e-41 2.47026043e-09]] stress = [ 2.91968987e-11 2.91968987e-11 -1.70302720e-12 -1.30934949e-38 -4.53571970e-39 7.09729905e-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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.40624746] [0. 0. 0.7812499 ] [0. 0. 0.90627178] [0. 0. 0.65624857] [0. 0. 0.53124767] [0. 0. 0.28124833] [0. 0. 0.15624835] [0. 0. 0.03127002] [0.33333333 0.66666667 0.07291462] [0.33333333 0.66666667 0.98955975] [0.33333333 0.66666667 0.82291818] [0.33333333 0.66666667 0.69791682] [0.33333333 0.66666667 0.57291583] [0.33333333 0.66666667 0.19791632] [0.33333333 0.66666667 0.44791523] [0.33333333 0.66666667 0.3229159 ] [0.66666667 0.33333333 0.3645786 ] [0.66666667 0.33333333 0.11457893] [0.66666667 0.33333333 0.23957932] [0.66666667 0.33333333 0.73958017] [0.66666667 0.33333333 0.4895783 ] [0.66666667 0.33333333 0.61457911] [0.66666667 0.33333333 0.94791609] [0.66666667 0.33333333 0.86456128] [0. 0. 0.62500039] [0. 0. 0.50000149] [0. 0. 0.37500207] [0. 0. 0.25000137] [0. 0. 0.12500066] [0. 0. 0.74999985] [0. 0. 0. ] [0. 0. 0.87500014] [0.33333333 0.66666667 0.95832967] [0.33333333 0.66666667 0.79166864] [0.33333333 0.66666667 0.04167032] [0.33333333 0.66666667 0.66666982] [0.33333333 0.66666667 0.16666997] [0.33333333 0.66666667 0.2916708 ] [0.33333333 0.66666667 0.54167021] [0.33333333 0.66666667 0.41667114] [0.66666667 0.33333333 0.45833684] [0.66666667 0.33333333 0.33333701] [0.66666667 0.33333333 0.5833359 ] [0.66666667 0.33333333 0.2083361 ] [0.66666667 0.33333333 0.70833542] [0.66666667 0.33333333 0.08333493] [0.66666667 0.33333333 0.83333096] [0.66666667 0.33333333 0.91666875]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 74.464]] ========================================= Step Time Energy fmax BFGS: 0 14:54:06 -147.753945 0.202415 BFGS: 1 14:54:06 -147.755700 0.199776 BFGS: 2 14:54:06 -147.781629 0.167882 BFGS: 3 14:54:06 -147.801359 0.180972 BFGS: 4 14:54:06 -147.816511 0.214534 BFGS: 5 14:54:06 -147.827749 0.212322 BFGS: 6 14:54:06 -147.835229 0.176314 BFGS: 7 14:54:07 -147.838742 0.101153 BFGS: 8 14:54:07 -147.839305 0.065196 BFGS: 9 14:54:07 -147.839830 0.030650 BFGS: 10 14:54:07 -147.839952 0.034161 BFGS: 11 14:54:07 -147.840075 0.027724 BFGS: 12 14:54:07 -147.840148 0.014870 BFGS: 13 14:54:07 -147.840177 0.007996 BFGS: 14 14:54:07 -147.840182 0.005962 BFGS: 15 14:54:07 -147.840185 0.003630 BFGS: 16 14:54:07 -147.840188 0.002873 BFGS: 17 14:54:08 -147.840189 0.003057 BFGS: 18 14:54:08 -147.840190 0.002080 BFGS: 19 14:54:08 -147.840191 0.000985 BFGS: 20 14:54:08 -147.840191 0.000988 BFGS: 21 14:54:08 -147.840191 0.000968 BFGS: 22 14:54:08 -147.840191 0.001097 BFGS: 23 14:54:08 -147.840191 0.001117 BFGS: 24 14:54:08 -147.840192 0.001140 BFGS: 25 14:54:08 -147.840192 0.001085 BFGS: 26 14:54:08 -147.840192 0.000991 BFGS: 27 14:54:08 -147.840192 0.000873 BFGS: 28 14:54:08 -147.840192 0.001435 BFGS: 29 14:54:08 -147.840193 0.002075 BFGS: 30 14:54:08 -147.840193 0.002282 BFGS: 31 14:54:08 -147.840194 0.001736 BFGS: 32 14:54:08 -147.840195 0.001754 BFGS: 33 14:54:09 -147.840195 0.001659 BFGS: 34 14:54:09 -147.840196 0.001532 BFGS: 35 14:54:09 -147.840197 0.001881 BFGS: 36 14:54:09 -147.840197 0.001476 BFGS: 37 14:54:09 -147.840198 0.000989 BFGS: 38 14:54:09 -147.840198 0.000990 BFGS: 39 14:54:09 -147.840198 0.000847 BFGS: 40 14:54:09 -147.840198 0.000744 BFGS: 41 14:54:09 -147.840198 0.000603 BFGS: 42 14:54:09 -147.840198 0.000401 BFGS: 43 14:54:09 -147.840198 0.000300 BFGS: 44 14:54:09 -147.840198 0.000276 BFGS: 45 14:54:09 -147.840198 0.000226 BFGS: 46 14:54:09 -147.840198 0.000171 BFGS: 47 14:54:09 -147.840198 0.000153 BFGS: 48 14:54:09 -147.840198 0.000105 BFGS: 49 14:54:09 -147.840198 0.000084 BFGS: 50 14:54:09 -147.840198 0.000080 BFGS: 51 14:54:09 -147.840198 0.000067 BFGS: 52 14:54:09 -147.840198 0.000072 BFGS: 53 14:54:09 -147.840198 0.000061 BFGS: 54 14:54:10 -147.840198 0.000044 BFGS: 55 14:54:10 -147.840198 0.000043 BFGS: 56 14:54:10 -147.840198 0.000043 BFGS: 57 14:54:10 -147.840198 0.000046 BFGS: 58 14:54:10 -147.840198 0.000060 BFGS: 59 14:54:10 -147.840198 0.000079 BFGS: 60 14:54:10 -147.840198 0.000090 BFGS: 61 14:54:10 -147.840198 0.000065 BFGS: 62 14:54:10 -147.840198 0.000028 BFGS: 63 14:54:10 -147.840198 0.000017 BFGS: 64 14:54:10 -147.840198 0.000014 BFGS: 65 14:54:10 -147.840198 0.000010 BFGS: 66 14:54:10 -147.840198 0.000014 BFGS: 67 14:54:10 -147.840198 0.000021 BFGS: 68 14:54:10 -147.840198 0.000024 BFGS: 69 14:54:10 -147.840198 0.000017 BFGS: 70 14:54:10 -147.840198 0.000009 BFGS: 71 14:54:10 -147.840198 0.000004 BFGS: 72 14:54:10 -147.840198 0.000003 BFGS: 73 14:54:10 -147.840198 0.000004 BFGS: 74 14:54:10 -147.840198 0.000005 BFGS: 75 14:54:10 -147.840198 0.000006 BFGS: 76 14:54:11 -147.840198 0.000005 BFGS: 77 14:54:11 -147.840198 0.000004 BFGS: 78 14:54:11 -147.840198 0.000002 BFGS: 79 14:54:11 -147.840198 0.000003 BFGS: 80 14:54:11 -147.840198 0.000003 BFGS: 81 14:54:11 -147.840198 0.000003 BFGS: 82 14:54:11 -147.840198 0.000002 BFGS: 83 14:54:11 -147.840198 0.000001 BFGS: 84 14:54:11 -147.840198 0.000001 BFGS: 85 14:54:11 -147.840198 0.000001 BFGS: 86 14:54:11 -147.840198 0.000001 BFGS: 87 14:54:11 -147.840198 0.000001 BFGS: 88 14:54:11 -147.840198 0.000001 BFGS: 89 14:54:11 -147.840198 0.000001 BFGS: 90 14:54:11 -147.840198 0.000001 BFGS: 91 14:54:11 -147.840198 0.000001 BFGS: 92 14:54:11 -147.840198 0.000001 BFGS: 93 14:54:11 -147.840198 0.000001 BFGS: 94 14:54:11 -147.840198 0.000001 BFGS: 95 14:54:11 -147.840198 0.000001 BFGS: 96 14:54:11 -147.840198 0.000001 BFGS: 97 14:54:11 -147.840198 0.000001 BFGS: 98 14:54:11 -147.840198 0.000001 BFGS: 99 14:54:11 -147.840198 0.000001 BFGS: 100 14:54:12 -147.840198 0.000001 BFGS: 101 14:54:12 -147.840198 0.000001 BFGS: 102 14:54:12 -147.840198 0.000001 BFGS: 103 14:54:12 -147.840198 0.000001 BFGS: 104 14:54:12 -147.840198 0.000001 BFGS: 105 14:54:12 -147.840198 0.000001 BFGS: 106 14:54:12 -147.840198 0.000001 BFGS: 107 14:54:12 -147.840198 0.000001 BFGS: 108 14:54:12 -147.840198 0.000001 BFGS: 109 14:54:12 -147.840198 0.000001 BFGS: 110 14:54:12 -147.840198 0.000001 BFGS: 111 14:54:12 -147.840198 0.000001 BFGS: 112 14:54:12 -147.840198 0.000001 BFGS: 113 14:54:12 -147.840198 0.000001 BFGS: 114 14:54:12 -147.840198 0.000001 BFGS: 115 14:54:12 -147.840198 0.000001 BFGS: 116 14:54:12 -147.840198 0.000001 BFGS: 117 14:54:12 -147.840198 0.000001 BFGS: 118 14:54:12 -147.840198 0.000001 BFGS: 119 14:54:12 -147.840198 0.000001 BFGS: 120 14:54:12 -147.840198 0.000001 BFGS: 121 14:54:12 -147.840198 0.000001 BFGS: 122 14:54:12 -147.840198 0.000001 BFGS: 123 14:54:12 -147.840198 0.000001 BFGS: 124 14:54:13 -147.840198 0.000001 BFGS: 125 14:54:13 -147.840198 0.000001 BFGS: 126 14:54:13 -147.840198 0.000001 BFGS: 127 14:54:13 -147.840198 0.000001 BFGS: 128 14:54:13 -147.840198 0.000001 BFGS: 129 14:54:13 -147.840198 0.000001 BFGS: 130 14:54:13 -147.840198 0.000001 BFGS: 131 14:54:13 -147.840198 0.000001 BFGS: 132 14:54:13 -147.840198 0.000001 BFGS: 133 14:54:13 -147.840198 0.000001 BFGS: 134 14:54:13 -147.840198 0.000001 BFGS: 135 14:54:13 -147.840198 0.000001 BFGS: 136 14:54:13 -147.840198 0.000001 BFGS: 137 14:54:13 -147.840198 0.000001 BFGS: 138 14:54:13 -147.840198 0.000001 BFGS: 139 14:54:13 -147.840198 0.000001 BFGS: 140 14:54:13 -147.840198 0.000001 BFGS: 141 14:54:13 -147.840198 0.000001 BFGS: 142 14:54:13 -147.840198 0.000001 BFGS: 143 14:54:13 -147.840198 0.000001 BFGS: 144 14:54:13 -147.840198 0.000001 BFGS: 145 14:54:13 -147.840198 0.000001 BFGS: 146 14:54:13 -147.840198 0.000001 BFGS: 147 14:54:14 -147.840198 0.000001 BFGS: 148 14:54:14 -147.840198 0.000001 BFGS: 149 14:54:14 -147.840198 0.000001 BFGS: 150 14:54:14 -147.840198 0.000001 BFGS: 151 14:54:14 -147.840198 0.000001 BFGS: 152 14:54:14 -147.840198 0.000001 BFGS: 153 14:54:14 -147.840198 0.000001 BFGS: 154 14:54:14 -147.840198 0.000001 BFGS: 155 14:54:14 -147.840198 0.000001 BFGS: 156 14:54:14 -147.840198 0.000001 BFGS: 157 14:54:14 -147.840198 0.000001 BFGS: 158 14:54:14 -147.840198 0.000001 BFGS: 159 14:54:14 -147.840198 0.000001 BFGS: 160 14:54:14 -147.840198 0.000001 BFGS: 161 14:54:14 -147.840198 0.000001 BFGS: 162 14:54:14 -147.840198 0.000001 BFGS: 163 14:54:14 -147.840198 0.000001 BFGS: 164 14:54:14 -147.840198 0.000001 BFGS: 165 14:54:14 -147.840198 0.000001 BFGS: 166 14:54:14 -147.840198 0.000001 BFGS: 167 14:54:14 -147.840198 0.000001 BFGS: 168 14:54:15 -147.840198 0.000001 BFGS: 169 14:54:15 -147.840198 0.000001 BFGS: 170 14:54:15 -147.840198 0.000001 BFGS: 171 14:54:15 -147.840198 0.000001 BFGS: 172 14:54:15 -147.840198 0.000001 BFGS: 173 14:54:15 -147.840198 0.000001 BFGS: 174 14:54:15 -147.840198 0.000001 BFGS: 175 14:54:15 -147.840198 0.000001 BFGS: 176 14:54:15 -147.840198 0.000001 BFGS: 177 14:54:15 -147.840198 0.000001 BFGS: 178 14:54:15 -147.840198 0.000001 BFGS: 179 14:54:15 -147.840198 0.000001 BFGS: 180 14:54:15 -147.840198 0.000001 BFGS: 181 14:54:15 -147.840198 0.000001 BFGS: 182 14:54:15 -147.840198 0.000001 BFGS: 183 14:54:15 -147.840198 0.000001 BFGS: 184 14:54:15 -147.840198 0.000001 BFGS: 185 14:54:15 -147.840198 0.000001 BFGS: 186 14:54:15 -147.840198 0.000001 BFGS: 187 14:54:15 -147.840198 0.000001 BFGS: 188 14:54:15 -147.840198 0.000001 BFGS: 189 14:54:15 -147.840198 0.000001 BFGS: 190 14:54:15 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0.000000 BFGS: 2402 14:55:38 -147.840198 0.000000 BFGS: 2403 14:55:38 -147.840198 0.000000 BFGS: 2404 14:55:38 -147.840198 0.000000 BFGS: 2405 14:55:38 -147.840198 0.000000 BFGS: 2406 14:55:38 -147.840198 0.000000 BFGS: 2407 14:55:38 -147.840198 0.000000 BFGS: 2408 14:55:38 -147.840198 0.000000 BFGS: 2409 14:55:38 -147.840198 0.000000 BFGS: 2410 14:55:38 -147.840198 0.000000 BFGS: 2411 14:55:38 -147.840198 0.000000 BFGS: 2412 14:55:39 -147.840198 0.000000 BFGS: 2413 14:55:39 -147.840198 0.000000 BFGS: 2414 14:55:39 -147.840198 0.000000 BFGS: 2415 14:55:39 -147.840198 0.000000 BFGS: 2416 14:55:39 -147.840198 0.000000 BFGS: 2417 14:55:39 -147.840198 0.000000 BFGS: 2418 14:55:39 -147.840198 0.000000 BFGS: 2419 14:55:39 -147.840198 0.000000 BFGS: 2420 14:55:39 -147.840198 0.000000 Minimization converged after 2420 steps. Maximum force component: 9.935546899098036e-09 eV/Angstrom Maximum stress component: 1.054026856747124e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[5.05930088e-41 1.18730628e-38 4.06249979e-01] [6.33685976e-35 1.01220634e-36 7.81249978e-01] [0.00000000e+00 6.37865316e-35 9.06249978e-01] [8.03105737e-37 0.00000000e+00 6.56249978e-01] [7.20461182e-37 0.00000000e+00 5.31249979e-01] [1.14951105e-36 0.00000000e+00 2.81249979e-01] [1.47170643e-37 3.92143960e-37 1.56249979e-01] [1.92309914e-36 0.00000000e+00 3.12499787e-02] [3.33333333e-01 6.66666667e-01 7.29166456e-02] [3.33333333e-01 6.66666667e-01 9.89583312e-01] [3.33333333e-01 6.66666667e-01 8.22916645e-01] [3.33333333e-01 6.66666667e-01 6.97916645e-01] [3.33333333e-01 6.66666667e-01 5.72916645e-01] [3.33333333e-01 6.66666667e-01 1.97916646e-01] [3.33333333e-01 6.66666667e-01 4.47916646e-01] [3.33333333e-01 6.66666667e-01 3.22916646e-01] [6.66666667e-01 3.33333333e-01 3.64583313e-01] [6.66666667e-01 3.33333333e-01 1.14583312e-01] [6.66666667e-01 3.33333333e-01 2.39583313e-01] [6.66666667e-01 3.33333333e-01 7.39583311e-01] [6.66666667e-01 3.33333333e-01 4.89583312e-01] [6.66666667e-01 3.33333333e-01 6.14583311e-01] [6.66666667e-01 3.33333333e-01 9.47916645e-01] [6.66666667e-01 3.33333333e-01 8.64583311e-01] [0.00000000e+00 4.48624231e-37 6.24999978e-01] [1.52256222e-37 0.00000000e+00 4.99999979e-01] [2.10047692e-37 0.00000000e+00 3.74999979e-01] [0.00000000e+00 2.76792162e-36 2.49999979e-01] [2.69792328e-37 0.00000000e+00 1.24999979e-01] [0.00000000e+00 3.99689458e-37 7.49999978e-01] [0.00000000e+00 4.13711915e-37 9.99999979e-01] [0.00000000e+00 2.26764402e-36 8.74999978e-01] [3.33333333e-01 6.66666667e-01 9.58333312e-01] [3.33333333e-01 6.66666667e-01 7.91666645e-01] [3.33333333e-01 6.66666667e-01 4.16666455e-02] [3.33333333e-01 6.66666667e-01 6.66666645e-01] [3.33333333e-01 6.66666667e-01 1.66666646e-01] [3.33333333e-01 6.66666667e-01 2.91666646e-01] [3.33333333e-01 6.66666667e-01 5.41666645e-01] [3.33333333e-01 6.66666667e-01 4.16666646e-01] [6.66666667e-01 3.33333333e-01 4.58333312e-01] [6.66666667e-01 3.33333333e-01 3.33333313e-01] [6.66666667e-01 3.33333333e-01 5.83333312e-01] [6.66666667e-01 3.33333333e-01 2.08333313e-01] [6.66666667e-01 3.33333333e-01 7.08333311e-01] [6.66666667e-01 3.33333333e-01 8.33333124e-02] [6.66666667e-01 3.33333333e-01 8.33333311e-01] [6.66666667e-01 3.33333333e-01 9.16666645e-01]] cellpar = Cell([[3.8226184426507195, 6.840377346906745e-19, -7.058950527093332e-26], [-1.9113092213253597, 3.3104846803108887, -1.4117901054186436e-25], [-1.3832924836824434e-24, -3.99322143911074e-24, 74.90771731716616]]) forces = [[-6.43309165e-29 5.57124108e-29 -2.92741678e-09] [-8.04140502e-30 -9.72953307e-35 1.82513573e-09] [-4.70048589e-35 -1.35691340e-34 2.54539566e-09] [-1.60827975e-29 -1.58490049e-34 2.97307023e-09] [ 4.82482393e-29 -5.57122218e-29 -6.18315843e-10] [-5.62895393e-29 5.57124278e-29 -3.24624932e-09] [-6.43307871e-29 5.57127844e-29 -9.93554690e-09] [-4.82481800e-29 5.57123930e-29 -2.59321892e-09] [-1.17549522e-36 -3.39336241e-36 6.36551306e-11] [ 8.04139189e-30 5.93918767e-35 -1.11411550e-09] [-1.02099150e-34 -2.94734858e-34 5.52884827e-09] [-1.37002569e-34 -3.95492351e-34 7.41892972e-09] [-1.14891229e-34 -3.31662410e-34 6.22156183e-09] [ 1.40803808e-34 4.06465582e-34 -7.62477348e-09] [ 6.49161714e-35 1.87396845e-34 -3.51532468e-09] [ 8.89332989e-36 2.56728320e-35 -4.81589432e-10] [ 6.60612374e-35 1.90702366e-34 -3.57733202e-09] [ 1.08690653e-34 3.13762888e-34 -5.88578972e-09] [ 9.18265405e-35 2.65080389e-34 -4.97256844e-09] [-8.18428492e-35 -2.36259955e-34 4.43193401e-09] [ 1.11834657e-34 3.22838846e-34 -6.05604307e-09] [-5.66455071e-35 -1.63521494e-34 3.06745369e-09] [-5.68011127e-35 -1.63970689e-34 3.07588001e-09] [-6.37006506e-35 -1.83887939e-34 3.44950210e-09] [-1.15440312e-34 -3.33247477e-34 6.25129564e-09] [ 6.05233466e-35 1.74715852e-34 -3.27744551e-09] [ 1.05760426e-34 3.05304053e-34 -5.72711283e-09] [ 1.17913138e-34 3.40385910e-34 -6.38520350e-09] [ 1.34194733e-34 3.87386825e-34 -7.26688044e-09] [-8.21856471e-35 -2.37249527e-34 4.45049712e-09] [ 4.82481926e-29 -5.57123568e-29 1.91368683e-09] [-3.95818015e-35 -1.14262819e-34 2.14342406e-09] [-8.44188008e-35 -2.43696087e-34 4.57142632e-09] [-1.42563307e-34 -4.11544818e-34 7.72005344e-09] [-1.60827375e-29 1.49239237e-35 -2.79953685e-10] [ 4.82481198e-29 -5.57125669e-29 5.85501899e-09] [-4.82481371e-29 5.57125168e-29 -4.91605771e-09] [ 2.03505688e-35 5.87470318e-35 -1.10201904e-09] [-1.08574121e-35 -3.13426490e-35 5.87947933e-10] [ 6.43310805e-29 -5.57119373e-29 -5.95552738e-09] [ 2.98858804e-35 8.62731054e-35 -1.61837291e-09] [-2.68743371e-35 -7.75795289e-35 1.45529255e-09] [-1.25681340e-34 -3.62810776e-34 6.80586526e-09] [ 1.11725956e-34 3.22525054e-34 -6.05015672e-09] [-8.88132932e-35 -2.56381894e-34 4.80939580e-09] [ 5.81416545e-35 1.67840499e-34 -3.14847270e-09] [-1.24205035e-34 -3.58549053e-34 6.72592079e-09] [-8.09631274e-35 -2.33720417e-34 4.38429554e-09]] stress = [ 6.44322813e-12 6.44322813e-12 -1.05402686e-11 -1.09895643e-31 -3.80689674e-32 -7.99714456e-28] energy per atom = -3.080004130545865 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.40627241] [0. 0. 0.82289784] [0. 0. 0.69791615] [0. 0. 0.90624866] [0. 0. 0.53124798] [0. 0. 0.28125017] [0. 0. 0.15624736] [0. 0. 0.0312703 ] [0.33333333 0.66666667 0.0729134 ] [0.33333333 0.66666667 0.98955892] [0.33333333 0.66666667 0.86460376] [0.33333333 0.66666667 0.73957974] [0.33333333 0.66666667 0.19791571] [0.33333333 0.66666667 0.61460014] [0.33333333 0.66666667 0.32291818] [0.33333333 0.66666667 0.48957905] [0.66666667 0.33333333 0.78125037] [0.66666667 0.33333333 0.3645604 ] [0.66666667 0.33333333 0.11457773] [0.66666667 0.33333333 0.65624607] [0.66666667 0.33333333 0.94791742] [0.66666667 0.33333333 0.4479153 ] [0.66666667 0.33333333 0.23957991] [0.66666667 0.33333333 0.57289407] [0. 0. 0.66667599] [0. 0. 0.49999955] [0. 0. 0.37500021] [0. 0. 0.24999936] [0. 0. 0.1250016 ] [0. 0. 0.79167056] [0. 0. 0. ] [0. 0. 0.87500085] [0.33333333 0.66666667 0.95833142] [0.33333333 0.66666667 0.83333578] [0.33333333 0.66666667 0.7083353 ] [0.33333333 0.66666667 0.58333745] [0.33333333 0.66666667 0.45833361] [0.33333333 0.66666667 0.29166777] [0.33333333 0.66666667 0.16667009] [0.33333333 0.66666667 0.04167127] [0.66666667 0.33333333 0.6250026 ] [0.66666667 0.33333333 0.91666901] [0.66666667 0.33333333 0.74999925] [0.66666667 0.33333333 0.54166573] [0.66666667 0.33333333 0.08333503] [0.66666667 0.33333333 0.41666963] [0.66666667 0.33333333 0.33332989] [0.66666667 0.33333333 0.20833482]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 74.4795]] ========================================= Step Time Energy fmax BFGS: 0 14:55:42 -147.755807 0.201789 BFGS: 1 14:55:43 -147.757580 0.198462 BFGS: 2 14:55:43 -147.781312 0.179037 BFGS: 3 14:55:43 -147.797757 0.220482 BFGS: 4 14:55:43 -147.811149 0.255935 BFGS: 5 14:55:43 -147.822653 0.245790 BFGS: 6 14:55:43 -147.831950 0.193237 BFGS: 7 14:55:43 -147.837654 0.090784 BFGS: 8 14:55:43 -147.838780 0.054213 BFGS: 9 14:55:43 -147.839598 0.032608 BFGS: 10 14:55:44 -147.839843 0.025238 BFGS: 11 14:55:44 -147.840052 0.018600 BFGS: 12 14:55:44 -147.840133 0.010412 BFGS: 13 14:55:44 -147.840157 0.009161 BFGS: 14 14:55:44 -147.840164 0.006564 BFGS: 15 14:55:44 -147.840169 0.003195 BFGS: 16 14:55:44 -147.840174 0.005112 BFGS: 17 14:55:44 -147.840177 0.005247 BFGS: 18 14:55:44 -147.840179 0.003522 BFGS: 19 14:55:44 -147.840180 0.001393 BFGS: 20 14:55:44 -147.840181 0.001501 BFGS: 21 14:55:44 -147.840181 0.001558 BFGS: 22 14:55:44 -147.840182 0.001751 BFGS: 23 14:55:44 -147.840182 0.001812 BFGS: 24 14:55:44 -147.840183 0.001763 BFGS: 25 14:55:44 -147.840183 0.001608 BFGS: 26 14:55:44 -147.840184 0.001445 BFGS: 27 14:55:44 -147.840184 0.001299 BFGS: 28 14:55:44 -147.840184 0.001846 BFGS: 29 14:55:44 -147.840185 0.002303 BFGS: 30 14:55:44 -147.840186 0.002036 BFGS: 31 14:55:44 -147.840187 0.001878 BFGS: 32 14:55:44 -147.840188 0.002151 BFGS: 33 14:55:44 -147.840189 0.002288 BFGS: 34 14:55:44 -147.840190 0.002167 BFGS: 35 14:55:44 -147.840192 0.002579 BFGS: 36 14:55:44 -147.840193 0.002424 BFGS: 37 14:55:44 -147.840195 0.001934 BFGS: 38 14:55:44 -147.840196 0.001759 BFGS: 39 14:55:44 -147.840196 0.001751 BFGS: 40 14:55:44 -147.840197 0.001611 BFGS: 41 14:55:44 -147.840197 0.001197 BFGS: 42 14:55:44 -147.840198 0.000788 BFGS: 43 14:55:44 -147.840198 0.000687 BFGS: 44 14:55:44 -147.840198 0.000544 BFGS: 45 14:55:44 -147.840198 0.000566 BFGS: 46 14:55:44 -147.840198 0.000520 BFGS: 47 14:55:44 -147.840198 0.000531 BFGS: 48 14:55:44 -147.840198 0.000351 BFGS: 49 14:55:45 -147.840198 0.000285 BFGS: 50 14:55:45 -147.840198 0.000262 BFGS: 51 14:55:45 -147.840198 0.000228 BFGS: 52 14:55:45 -147.840198 0.000240 BFGS: 53 14:55:45 -147.840198 0.000177 BFGS: 54 14:55:45 -147.840198 0.000143 BFGS: 55 14:55:45 -147.840198 0.000108 BFGS: 56 14:55:45 -147.840198 0.000082 BFGS: 57 14:55:45 -147.840198 0.000083 BFGS: 58 14:55:45 -147.840198 0.000079 BFGS: 59 14:55:45 -147.840198 0.000056 BFGS: 60 14:55:45 -147.840198 0.000046 BFGS: 61 14:55:45 -147.840198 0.000046 BFGS: 62 14:55:45 -147.840198 0.000034 BFGS: 63 14:55:45 -147.840198 0.000040 BFGS: 64 14:55:45 -147.840198 0.000050 BFGS: 65 14:55:45 -147.840198 0.000051 BFGS: 66 14:55:45 -147.840198 0.000036 BFGS: 67 14:55:45 -147.840198 0.000046 BFGS: 68 14:55:45 -147.840198 0.000053 BFGS: 69 14:55:45 -147.840198 0.000061 BFGS: 70 14:55:45 -147.840198 0.000078 BFGS: 71 14:55:45 -147.840198 0.000061 BFGS: 72 14:55:45 -147.840198 0.000025 BFGS: 73 14:55:45 -147.840198 0.000011 BFGS: 74 14:55:45 -147.840198 0.000007 BFGS: 75 14:55:45 -147.840198 0.000006 BFGS: 76 14:55:45 -147.840198 0.000006 BFGS: 77 14:55:45 -147.840198 0.000009 BFGS: 78 14:55:45 -147.840198 0.000013 BFGS: 79 14:55:45 -147.840198 0.000016 BFGS: 80 14:55:45 -147.840198 0.000013 BFGS: 81 14:55:45 -147.840198 0.000007 BFGS: 82 14:55:45 -147.840198 0.000002 BFGS: 83 14:55:45 -147.840198 0.000001 BFGS: 84 14:55:45 -147.840198 0.000001 BFGS: 85 14:55:45 -147.840198 0.000001 BFGS: 86 14:55:45 -147.840198 0.000001 BFGS: 87 14:55:45 -147.840198 0.000001 BFGS: 88 14:55:45 -147.840198 0.000001 BFGS: 89 14:55:45 -147.840198 0.000001 BFGS: 90 14:55:45 -147.840198 0.000001 BFGS: 91 14:55:45 -147.840198 0.000001 BFGS: 92 14:55:45 -147.840198 0.000001 BFGS: 93 14:55:45 -147.840198 0.000001 BFGS: 94 14:55:45 -147.840198 0.000001 BFGS: 95 14:55:45 -147.840198 0.000001 BFGS: 96 14:55:45 -147.840198 0.000001 BFGS: 97 14:55:45 -147.840198 0.000001 BFGS: 98 14:55:45 -147.840198 0.000001 BFGS: 99 14:55:46 -147.840198 0.000001 BFGS: 100 14:55:46 -147.840198 0.000001 BFGS: 101 14:55:46 -147.840198 0.000001 BFGS: 102 14:55:46 -147.840198 0.000001 BFGS: 103 14:55:46 -147.840198 0.000001 BFGS: 104 14:55:46 -147.840198 0.000001 BFGS: 105 14:55:46 -147.840198 0.000001 BFGS: 106 14:55:46 -147.840198 0.000001 BFGS: 107 14:55:46 -147.840198 0.000001 BFGS: 108 14:55:46 -147.840198 0.000001 BFGS: 109 14:55:46 -147.840198 0.000001 BFGS: 110 14:55:46 -147.840198 0.000001 BFGS: 111 14:55:46 -147.840198 0.000001 BFGS: 112 14:55:46 -147.840198 0.000001 BFGS: 113 14:55:46 -147.840198 0.000001 BFGS: 114 14:55:46 -147.840198 0.000001 BFGS: 115 14:55:46 -147.840198 0.000001 BFGS: 116 14:55:46 -147.840198 0.000001 BFGS: 117 14:55:46 -147.840198 0.000001 BFGS: 118 14:55:46 -147.840198 0.000001 BFGS: 119 14:55:46 -147.840198 0.000001 BFGS: 120 14:55:46 -147.840198 0.000001 BFGS: 121 14:55:46 -147.840198 0.000001 BFGS: 122 14:55:46 -147.840198 0.000001 BFGS: 123 14:55:46 -147.840198 0.000001 BFGS: 124 14:55:46 -147.840198 0.000001 BFGS: 125 14:55:46 -147.840198 0.000001 BFGS: 126 14:55:46 -147.840198 0.000001 BFGS: 127 14:55:46 -147.840198 0.000001 BFGS: 128 14:55:46 -147.840198 0.000001 BFGS: 129 14:55:46 -147.840198 0.000001 BFGS: 130 14:55:46 -147.840198 0.000001 BFGS: 131 14:55:46 -147.840198 0.000001 BFGS: 132 14:55:46 -147.840198 0.000001 BFGS: 133 14:55:46 -147.840198 0.000001 BFGS: 134 14:55:46 -147.840198 0.000001 BFGS: 135 14:55:46 -147.840198 0.000001 BFGS: 136 14:55:46 -147.840198 0.000001 BFGS: 137 14:55:46 -147.840198 0.000001 BFGS: 138 14:55:46 -147.840198 0.000001 BFGS: 139 14:55:47 -147.840198 0.000001 BFGS: 140 14:55:47 -147.840198 0.000001 BFGS: 141 14:55:47 -147.840198 0.000001 BFGS: 142 14:55:47 -147.840198 0.000001 BFGS: 143 14:55:47 -147.840198 0.000001 BFGS: 144 14:55:47 -147.840198 0.000001 BFGS: 145 14:55:47 -147.840198 0.000001 BFGS: 146 14:55:47 -147.840198 0.000001 BFGS: 147 14:55:47 -147.840198 0.000001 BFGS: 148 14:55:47 -147.840198 0.000001 BFGS: 149 14:55:47 -147.840198 0.000001 BFGS: 150 14:55:47 -147.840198 0.000001 BFGS: 151 14:55:47 -147.840198 0.000001 BFGS: 152 14:55:47 -147.840198 0.000001 BFGS: 153 14:55:47 -147.840198 0.000000 BFGS: 154 14:55:47 -147.840198 0.000000 BFGS: 155 14:55:47 -147.840198 0.000000 BFGS: 156 14:55:47 -147.840198 0.000000 BFGS: 157 14:55:47 -147.840198 0.000000 BFGS: 158 14:55:47 -147.840198 0.000000 BFGS: 159 14:55:47 -147.840198 0.000000 BFGS: 160 14:55:47 -147.840198 0.000000 BFGS: 161 14:55:47 -147.840198 0.000000 BFGS: 162 14:55:48 -147.840198 0.000000 BFGS: 163 14:55:48 -147.840198 0.000000 BFGS: 164 14:55:48 -147.840198 0.000000 BFGS: 165 14:55:48 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0.000000 BFGS: 2402 14:57:15 -147.840198 0.000000 BFGS: 2403 14:57:15 -147.840198 0.000000 BFGS: 2404 14:57:15 -147.840198 0.000000 BFGS: 2405 14:57:15 -147.840198 0.000000 BFGS: 2406 14:57:15 -147.840198 0.000000 BFGS: 2407 14:57:15 -147.840198 0.000000 BFGS: 2408 14:57:15 -147.840198 0.000000 BFGS: 2409 14:57:15 -147.840198 0.000000 BFGS: 2410 14:57:15 -147.840198 0.000000 BFGS: 2411 14:57:15 -147.840198 0.000000 BFGS: 2412 14:57:15 -147.840198 0.000000 BFGS: 2413 14:57:15 -147.840198 0.000000 BFGS: 2414 14:57:15 -147.840198 0.000000 BFGS: 2415 14:57:15 -147.840198 0.000000 BFGS: 2416 14:57:15 -147.840198 0.000000 BFGS: 2417 14:57:16 -147.840198 0.000000 BFGS: 2418 14:57:16 -147.840198 0.000000 BFGS: 2419 14:57:16 -147.840198 0.000000 BFGS: 2420 14:57:16 -147.840198 0.000000 BFGS: 2421 14:57:16 -147.840198 0.000000 BFGS: 2422 14:57:16 -147.840198 0.000000 BFGS: 2423 14:57:16 -147.840198 0.000000 BFGS: 2424 14:57:16 -147.840198 0.000000 BFGS: 2425 14:57:16 -147.840198 0.000000 BFGS: 2426 14:57:16 -147.840198 0.000000 BFGS: 2427 14:57:16 -147.840198 0.000000 BFGS: 2428 14:57:16 -147.840198 0.000000 BFGS: 2429 14:57:16 -147.840198 0.000000 BFGS: 2430 14:57:16 -147.840198 0.000000 BFGS: 2431 14:57:16 -147.840198 0.000000 BFGS: 2432 14:57:16 -147.840198 0.000000 BFGS: 2433 14:57:16 -147.840198 0.000000 BFGS: 2434 14:57:16 -147.840198 0.000000 BFGS: 2435 14:57:16 -147.840198 0.000000 BFGS: 2436 14:57:16 -147.840198 0.000000 BFGS: 2437 14:57:16 -147.840198 0.000000 BFGS: 2438 14:57:16 -147.840198 0.000000 BFGS: 2439 14:57:16 -147.840198 0.000000 Minimization converged after 2439 steps. Maximum force component: 9.938500439288234e-09 eV/Angstrom Maximum stress component: 4.456336842112378e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[6.62457166e-39 0.00000000e+00 4.06249954e-01] [0.00000000e+00 2.26941943e-36 8.22916622e-01] [0.00000000e+00 7.76087740e-36 6.97916622e-01] [0.00000000e+00 1.59676050e-36 9.06249955e-01] [1.16606821e-36 0.00000000e+00 5.31249954e-01] [1.43995996e-36 0.00000000e+00 2.81249954e-01] [0.00000000e+00 1.98654649e-36 1.56249954e-01] [5.86391744e-37 0.00000000e+00 3.12499549e-02] [3.33333333e-01 6.66666667e-01 7.29166213e-02] [3.33333333e-01 6.66666667e-01 9.89583288e-01] [3.33333333e-01 6.66666667e-01 8.64583289e-01] [3.33333333e-01 6.66666667e-01 7.39583289e-01] [3.33333333e-01 6.66666667e-01 1.97916621e-01] [3.33333333e-01 6.66666667e-01 6.14583288e-01] [3.33333333e-01 6.66666667e-01 3.22916620e-01] [3.33333333e-01 6.66666667e-01 4.89583287e-01] [6.66666667e-01 3.33333333e-01 7.81249955e-01] [6.66666667e-01 3.33333333e-01 3.64583287e-01] [6.66666667e-01 3.33333333e-01 1.14583288e-01] [6.66666667e-01 3.33333333e-01 6.56249955e-01] [6.66666667e-01 3.33333333e-01 9.47916622e-01] [6.66666667e-01 3.33333333e-01 4.47916620e-01] [6.66666667e-01 3.33333333e-01 2.39583287e-01] [6.66666667e-01 3.33333333e-01 5.72916621e-01] [4.79566716e-37 0.00000000e+00 6.66666622e-01] [1.27931286e-37 0.00000000e+00 4.99999954e-01] [0.00000000e+00 2.80814579e-36 3.74999954e-01] [0.00000000e+00 2.53495438e-36 2.49999954e-01] [1.30937541e-36 0.00000000e+00 1.24999954e-01] [0.00000000e+00 1.13226853e-36 7.91666622e-01] [0.00000000e+00 0.00000000e+00 9.99999955e-01] [1.91089500e-36 0.00000000e+00 8.74999955e-01] [3.33333333e-01 6.66666667e-01 9.58333288e-01] [3.33333333e-01 6.66666667e-01 8.33333289e-01] [3.33333333e-01 6.66666667e-01 7.08333288e-01] [3.33333333e-01 6.66666667e-01 5.83333288e-01] [3.33333333e-01 6.66666667e-01 4.58333287e-01] [3.33333333e-01 6.66666667e-01 2.91666620e-01] [3.33333333e-01 6.66666667e-01 1.66666621e-01] [3.33333333e-01 6.66666667e-01 4.16666214e-02] [6.66666667e-01 3.33333333e-01 6.24999955e-01] [6.66666667e-01 3.33333333e-01 9.16666622e-01] [6.66666667e-01 3.33333333e-01 7.49999955e-01] [6.66666667e-01 3.33333333e-01 5.41666621e-01] [6.66666667e-01 3.33333333e-01 8.33332878e-02] [6.66666667e-01 3.33333333e-01 4.16666620e-01] [6.66666667e-01 3.33333333e-01 3.33333287e-01] [6.66666667e-01 3.33333333e-01 2.08333287e-01]] cellpar = Cell([[3.822618442556413, 1.6847063879353357e-18, 7.311322570049628e-26], [-1.9113092212782066, 3.3104846802291865, 1.4622645140099009e-25], [1.4327492949140762e-24, 4.1359909554999725e-24, 74.90771731793212]]) forces = [[ 1.32414748e-34 3.82248452e-34 6.92297428e-09] [-1.31021698e-34 -3.78227063e-34 -6.85014213e-09] [-4.82483270e-29 5.57119686e-29 -5.18170764e-09] [-1.56805421e-34 -4.52658260e-34 -8.19817968e-09] [ 2.32844669e-35 6.72164661e-35 1.21737018e-09] [-5.62894843e-29 5.57125865e-29 6.00751507e-09] [-1.60826732e-29 2.00500645e-34 3.63130524e-09] [-6.43310679e-29 5.57119739e-29 -5.08707163e-09] [-5.94346516e-36 -1.71573061e-35 -3.10739227e-10] [-5.62896677e-29 5.57120570e-29 -3.58187748e-09] [ 1.60826396e-29 -2.97342111e-34 -5.38521941e-09] [-1.56023979e-35 -4.50402430e-35 -8.15732391e-10] [ 1.34251297e-34 3.87550111e-34 7.01899363e-09] [-4.63702082e-35 -1.33859261e-34 -2.42435048e-09] [ 1.80028967e-34 5.19698863e-34 9.41236475e-09] [ 8.04149569e-30 3.59017668e-34 6.50223713e-09] [-8.70862984e-35 -2.51396489e-34 -4.55308953e-09] [ 1.38981725e-34 4.01205681e-34 7.26631224e-09] [-6.96996397e-37 -2.01205529e-36 -3.64407152e-11] [-1.21357597e-34 -3.50329205e-34 -6.34487874e-09] [-8.58655211e-35 -2.47872409e-34 -4.48926424e-09] [ 9.47293721e-35 2.73460142e-34 4.95268855e-09] [ 4.90646373e-35 1.41637408e-34 2.56522198e-09] [ 8.91499952e-35 2.57353869e-34 4.66098477e-09] [-4.65869362e-35 -1.34484901e-34 -2.43568157e-09] [ 1.60828334e-29 2.62042509e-34 4.74590162e-09] [ 1.37806502e-34 3.97813104e-34 7.20486864e-09] [ 1.67231660e-34 4.82756221e-34 8.74328955e-09] [ 3.71231832e-35 1.07165399e-34 1.94089288e-09] [-5.83309174e-35 -1.68386854e-34 -3.04968628e-09] [ 8.04136097e-30 -2.98667598e-35 -5.40922557e-10] [-6.43310594e-29 5.57119983e-29 -4.64383564e-09] [-1.90092290e-34 -5.48749173e-34 -9.93850044e-09] [ 8.04124799e-30 -3.56035755e-34 -6.44823114e-09] [ 5.62894808e-29 -5.57125966e-29 -6.19172656e-09] [-6.28509319e-35 -1.81435012e-34 -3.28600395e-09] [ 7.11943558e-35 2.05520402e-34 3.72221902e-09] [ 8.04141372e-30 1.22388757e-34 2.21660601e-09] [-5.62895955e-29 5.57122657e-29 1.97861637e-10] [ 5.62894900e-29 -5.57125702e-29 -5.71327154e-09] [-2.25097127e-36 -6.49799435e-36 -1.17686409e-10] [-1.26483103e-34 -3.65125269e-34 -6.61285306e-09] [-1.69917944e-34 -4.90510854e-34 -8.88373518e-09] [-3.11510888e-35 -8.99254474e-35 -1.62865685e-09] [ 3.98932806e-35 1.15161981e-34 2.08572051e-09] [ 1.78055246e-34 5.14001221e-34 9.30917368e-09] [ 1.29011699e-34 3.72424696e-34 6.74505436e-09] [ 1.08639206e-34 3.13614373e-34 5.67992944e-09]] stress = [-5.24362985e-12 -5.24362985e-12 -4.45633684e-11 4.81243208e-31 1.66707537e-31 7.35535441e-28] energy per atom = -3.0800041305458987 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.03124596] [0. 0. 0.82294101] [0. 0. 0.69794124] [0. 0. 0.94789385] [0. 0. 0.57294066] [0. 0. 0.44794138] [0. 0. 0.32291673] [0. 0. 0.15624799] [0.66666667 0.33333333 0.90624878] [0.66666667 0.33333333 0.07291509] [0.66666667 0.33333333 0.73957835] [0.66666667 0.33333333 0.65622656] [0.66666667 0.33333333 0.19789327] [0.66666667 0.33333333 0.28124688] [0.66666667 0.33333333 0.48957808] [0.66666667 0.33333333 0.40622712] [0.33333333 0.66666667 0.5312264 ] [0.33333333 0.66666667 0.11457855] [0.33333333 0.66666667 0.8645781 ] [0.33333333 0.66666667 0.61457788] [0.33333333 0.66666667 0.9896027 ] [0.33333333 0.66666667 0.23960286] [0.33333333 0.66666667 0.36457992] [0.33333333 0.66666667 0.78122681] [0. 0. 0.54167532] [0. 0. 0.41667556] [0. 0. 0.2916749 ] [0. 0. 0.6666742 ] [0. 0. 0.12500022] [0. 0. 0. ] [0. 0. 0.79167419] [0. 0. 0.91666914] [0.66666667 0.33333333 0.37499469] [0.66666667 0.33333333 0.87499783] [0.66666667 0.33333333 0.70833525] [0.66666667 0.33333333 0.62499335] [0.66666667 0.33333333 0.45833576] [0.66666667 0.33333333 0.25000203] [0.66666667 0.33333333 0.16666592] [0.66666667 0.33333333 0.04166975] [0.33333333 0.66666667 0.58333651] [0.33333333 0.66666667 0.2083371 ] [0.33333333 0.66666667 0.4999939 ] [0.33333333 0.66666667 0.08333528] [0.33333333 0.66666667 0.74999275] [0.33333333 0.66666667 0.83333726] [0.33333333 0.66666667 0.33333383] [0.33333333 0.66666667 0.95833689]] spacegroup = 156 cell = [[3.798, 0, 0], [-1.899, 3.2891644835733, 0], [0, 0, 74.4862]] ========================================= Step Time Energy fmax BFGS: 0 14:57:21 -147.753981 0.205591 BFGS: 1 14:57:21 -147.755856 0.201636 BFGS: 2 14:57:21 -147.778120 0.191427 BFGS: 3 14:57:21 -147.792874 0.212617 BFGS: 4 14:57:21 -147.806577 0.237058 BFGS: 5 14:57:21 -147.819731 0.217420 BFGS: 6 14:57:21 -147.830822 0.159746 BFGS: 7 14:57:21 -147.837118 0.068555 BFGS: 8 14:57:21 -147.838124 0.048701 BFGS: 9 14:57:21 -147.839160 0.038803 BFGS: 10 14:57:21 -147.839580 0.033206 BFGS: 11 14:57:21 -147.839950 0.022847 BFGS: 12 14:57:21 -147.840076 0.014867 BFGS: 13 14:57:21 -147.840116 0.012891 BFGS: 14 14:57:21 -147.840133 0.008368 BFGS: 15 14:57:21 -147.840147 0.006113 BFGS: 16 14:57:22 -147.840156 0.007314 BFGS: 17 14:57:22 -147.840162 0.005681 BFGS: 18 14:57:22 -147.840164 0.002836 BFGS: 19 14:57:22 -147.840165 0.001992 BFGS: 20 14:57:22 -147.840166 0.002042 BFGS: 21 14:57:22 -147.840167 0.002181 BFGS: 22 14:57:22 -147.840168 0.002325 BFGS: 23 14:57:22 -147.840169 0.002372 BFGS: 24 14:57:22 -147.840169 0.002289 BFGS: 25 14:57:22 -147.840170 0.002125 BFGS: 26 14:57:22 -147.840171 0.001919 BFGS: 27 14:57:22 -147.840172 0.002037 BFGS: 28 14:57:22 -147.840174 0.003260 BFGS: 29 14:57:22 -147.840176 0.003787 BFGS: 30 14:57:22 -147.840179 0.002938 BFGS: 31 14:57:22 -147.840180 0.002286 BFGS: 32 14:57:22 -147.840182 0.002542 BFGS: 33 14:57:22 -147.840183 0.002635 BFGS: 34 14:57:22 -147.840186 0.003179 BFGS: 35 14:57:22 -147.840189 0.003122 BFGS: 36 14:57:22 -147.840192 0.002840 BFGS: 37 14:57:22 -147.840194 0.001999 BFGS: 38 14:57:22 -147.840195 0.002311 BFGS: 39 14:57:22 -147.840196 0.002215 BFGS: 40 14:57:22 -147.840196 0.001918 BFGS: 41 14:57:22 -147.840197 0.001828 BFGS: 42 14:57:22 -147.840198 0.001095 BFGS: 43 14:57:22 -147.840198 0.000769 BFGS: 44 14:57:22 -147.840198 0.000547 BFGS: 45 14:57:22 -147.840198 0.000476 BFGS: 46 14:57:22 -147.840198 0.000416 BFGS: 47 14:57:22 -147.840198 0.000395 BFGS: 48 14:57:22 -147.840198 0.000393 BFGS: 49 14:57:22 -147.840198 0.000330 BFGS: 50 14:57:22 -147.840198 0.000311 BFGS: 51 14:57:22 -147.840198 0.000256 BFGS: 52 14:57:22 -147.840198 0.000262 BFGS: 53 14:57:22 -147.840198 0.000156 BFGS: 54 14:57:22 -147.840198 0.000063 BFGS: 55 14:57:22 -147.840198 0.000034 BFGS: 56 14:57:22 -147.840198 0.000024 BFGS: 57 14:57:22 -147.840198 0.000018 BFGS: 58 14:57:22 -147.840198 0.000015 BFGS: 59 14:57:22 -147.840198 0.000016 BFGS: 60 14:57:22 -147.840198 0.000013 BFGS: 61 14:57:22 -147.840198 0.000012 BFGS: 62 14:57:23 -147.840198 0.000008 BFGS: 63 14:57:23 -147.840198 0.000005 BFGS: 64 14:57:23 -147.840198 0.000005 BFGS: 65 14:57:23 -147.840198 0.000007 BFGS: 66 14:57:23 -147.840198 0.000007 BFGS: 67 14:57:23 -147.840198 0.000007 BFGS: 68 14:57:23 -147.840198 0.000008 BFGS: 69 14:57:23 -147.840198 0.000007 BFGS: 70 14:57:23 -147.840198 0.000007 BFGS: 71 14:57:23 -147.840198 0.000007 BFGS: 72 14:57:23 -147.840198 0.000007 BFGS: 73 14:57:23 -147.840198 0.000007 BFGS: 74 14:57:23 -147.840198 0.000004 BFGS: 75 14:57:23 -147.840198 0.000002 BFGS: 76 14:57:23 -147.840198 0.000002 BFGS: 77 14:57:23 -147.840198 0.000001 BFGS: 78 14:57:23 -147.840198 0.000001 BFGS: 79 14:57:23 -147.840198 0.000001 BFGS: 80 14:57:23 -147.840198 0.000001 BFGS: 81 14:57:23 -147.840198 0.000001 BFGS: 82 14:57:23 -147.840198 0.000001 BFGS: 83 14:57:23 -147.840198 0.000001 BFGS: 84 14:57:23 -147.840198 0.000001 BFGS: 85 14:57:23 -147.840198 0.000001 BFGS: 86 14:57:23 -147.840198 0.000001 BFGS: 87 14:57:23 -147.840198 0.000001 BFGS: 88 14:57:23 -147.840198 0.000001 BFGS: 89 14:57:23 -147.840198 0.000001 BFGS: 90 14:57:23 -147.840198 0.000001 BFGS: 91 14:57:23 -147.840198 0.000001 BFGS: 92 14:57:23 -147.840198 0.000001 BFGS: 93 14:57:23 -147.840198 0.000001 BFGS: 94 14:57:23 -147.840198 0.000001 BFGS: 95 14:57:23 -147.840198 0.000001 BFGS: 96 14:57:23 -147.840198 0.000001 BFGS: 97 14:57:23 -147.840198 0.000001 BFGS: 98 14:57:23 -147.840198 0.000001 BFGS: 99 14:57:23 -147.840198 0.000001 BFGS: 100 14:57:23 -147.840198 0.000001 BFGS: 101 14:57:23 -147.840198 0.000001 BFGS: 102 14:57:23 -147.840198 0.000001 BFGS: 103 14:57:23 -147.840198 0.000001 BFGS: 104 14:57:23 -147.840198 0.000001 BFGS: 105 14:57:23 -147.840198 0.000001 BFGS: 106 14:57:23 -147.840198 0.000001 BFGS: 107 14:57:23 -147.840198 0.000001 BFGS: 108 14:57:23 -147.840198 0.000001 BFGS: 109 14:57:23 -147.840198 0.000001 BFGS: 110 14:57:23 -147.840198 0.000001 BFGS: 111 14:57:23 -147.840198 0.000001 BFGS: 112 14:57:23 -147.840198 0.000001 BFGS: 113 14:57:23 -147.840198 0.000001 BFGS: 114 14:57:23 -147.840198 0.000001 BFGS: 115 14:57:23 -147.840198 0.000001 BFGS: 116 14:57:23 -147.840198 0.000001 BFGS: 117 14:57:23 -147.840198 0.000001 BFGS: 118 14:57:23 -147.840198 0.000001 BFGS: 119 14:57:23 -147.840198 0.000001 BFGS: 120 14:57:23 -147.840198 0.000001 BFGS: 121 14:57:23 -147.840198 0.000001 BFGS: 122 14:57:23 -147.840198 0.000001 BFGS: 123 14:57:23 -147.840198 0.000000 BFGS: 124 14:57:23 -147.840198 0.000000 BFGS: 125 14:57:23 -147.840198 0.000000 BFGS: 126 14:57:23 -147.840198 0.000000 BFGS: 127 14:57:23 -147.840198 0.000000 BFGS: 128 14:57:23 -147.840198 0.000000 BFGS: 129 14:57:23 -147.840198 0.000000 BFGS: 130 14:57:23 -147.840198 0.000000 BFGS: 131 14:57:23 -147.840198 0.000000 BFGS: 132 14:57:23 -147.840198 0.000000 BFGS: 133 14:57:23 -147.840198 0.000000 BFGS: 134 14:57:23 -147.840198 0.000000 BFGS: 135 14:57:23 -147.840198 0.000000 BFGS: 136 14:57:23 -147.840198 0.000000 BFGS: 137 14:57:23 -147.840198 0.000000 BFGS: 138 14:57:23 -147.840198 0.000000 BFGS: 139 14:57:23 -147.840198 0.000000 BFGS: 140 14:57:23 -147.840198 0.000000 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2305 14:58:36 -147.840198 0.000000 BFGS: 2306 14:58:36 -147.840198 0.000000 BFGS: 2307 14:58:36 -147.840198 0.000000 BFGS: 2308 14:58:36 -147.840198 0.000000 BFGS: 2309 14:58:36 -147.840198 0.000000 BFGS: 2310 14:58:36 -147.840198 0.000000 BFGS: 2311 14:58:36 -147.840198 0.000000 BFGS: 2312 14:58:36 -147.840198 0.000000 BFGS: 2313 14:58:36 -147.840198 0.000000 BFGS: 2314 14:58:37 -147.840198 0.000000 BFGS: 2315 14:58:37 -147.840198 0.000000 BFGS: 2316 14:58:37 -147.840198 0.000000 BFGS: 2317 14:58:37 -147.840198 0.000000 BFGS: 2318 14:58:37 -147.840198 0.000000 BFGS: 2319 14:58:37 -147.840198 0.000000 BFGS: 2320 14:58:37 -147.840198 0.000000 BFGS: 2321 14:58:37 -147.840198 0.000000 Minimization converged after 2321 steps. Maximum force component: 9.931728536805016e-09 eV/Angstrom Maximum stress component: 1.042345680857392e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 3.12499545e-02] [8.45226562e-32 1.78718748e-31 8.22916622e-01] [0.00000000e+00 2.04781899e-31 6.97916622e-01] [9.12651529e-32 0.00000000e+00 9.47916622e-01] [1.60204214e-31 9.30826815e-32 5.72916621e-01] [7.85367132e-32 8.93593742e-32 4.47916620e-01] [0.00000000e+00 8.74977206e-32 3.22916620e-01] [2.99693634e-32 2.18744302e-31 1.56249954e-01] [6.66666667e-01 3.33333333e-01 9.06249955e-01] [6.66666667e-01 3.33333333e-01 7.29166208e-02] [6.66666667e-01 3.33333333e-01 7.39583289e-01] [6.66666667e-01 3.33333333e-01 6.56249955e-01] [6.66666667e-01 3.33333333e-01 1.97916620e-01] [6.66666667e-01 3.33333333e-01 2.81249953e-01] [6.66666667e-01 3.33333333e-01 4.89583287e-01] [6.66666667e-01 3.33333333e-01 4.06249953e-01] [3.33333333e-01 6.66666667e-01 5.31249954e-01] [3.33333333e-01 6.66666667e-01 1.14583287e-01] [3.33333333e-01 6.66666667e-01 8.64583289e-01] [3.33333333e-01 6.66666667e-01 6.14583288e-01] [3.33333333e-01 6.66666667e-01 9.89583288e-01] [3.33333333e-01 6.66666667e-01 2.39583286e-01] [3.33333333e-01 6.66666667e-01 3.64583286e-01] [3.33333333e-01 6.66666667e-01 7.81249955e-01] [1.83884820e-31 2.42014972e-31 5.41666621e-01] [0.00000000e+00 0.00000000e+00 4.16666620e-01] [2.20407542e-31 3.23927732e-31 2.91666620e-01] [0.00000000e+00 0.00000000e+00 6.66666622e-01] [2.61301303e-33 0.00000000e+00 1.24999954e-01] [0.00000000e+00 6.01642488e-37 9.99999955e-01] [1.23786857e-31 3.79777341e-31 7.91666622e-01] [2.20860168e-31 6.25515620e-31 9.16666622e-01] [6.66666667e-01 3.33333333e-01 3.74999953e-01] [6.66666667e-01 3.33333333e-01 8.74999955e-01] [6.66666667e-01 3.33333333e-01 7.08333289e-01] [6.66666667e-01 3.33333333e-01 6.24999955e-01] [6.66666667e-01 3.33333333e-01 4.58333287e-01] [6.66666667e-01 3.33333333e-01 2.49999953e-01] [6.66666667e-01 3.33333333e-01 1.66666620e-01] [6.66666667e-01 3.33333333e-01 4.16666210e-02] [3.33333333e-01 6.66666667e-01 5.83333288e-01] [3.33333333e-01 6.66666667e-01 2.08333287e-01] [3.33333333e-01 6.66666667e-01 4.99999954e-01] [3.33333333e-01 6.66666667e-01 8.33332873e-02] [3.33333333e-01 6.66666667e-01 7.49999955e-01] [3.33333333e-01 6.66666667e-01 8.33333289e-01] [3.33333333e-01 6.66666667e-01 3.33333286e-01] [3.33333333e-01 6.66666667e-01 9.58333288e-01]] cellpar = Cell([[3.8226184425265917, -1.762074687833636e-18, 1.9879932842109168e-18], [-1.9113092212632958, 3.3104846802033063, 4.027936748333843e-18], [3.89612852742634e-17, 1.1364709666598084e-16, 74.90771732147633]]) forces = [[-1.28183286e-27 -3.73900865e-27 -2.46447653e-09] [-5.11747999e-27 -1.51237473e-26 -9.93172854e-09] [-2.77913701e-27 -8.10653064e-27 -5.34322234e-09] [-3.69043192e-27 -1.09846131e-26 -7.20351893e-09] [ 4.88877119e-28 1.40256119e-27 9.24464068e-10] [ 2.30507045e-27 6.60203424e-27 4.36993085e-09] [ 4.02239380e-27 1.19529206e-26 7.84175525e-09] [ 3.42723721e-27 9.99698947e-27 6.58927226e-09] [-4.29764617e-27 -1.25359060e-26 -8.26273728e-09] [ 1.59469340e-28 4.65159898e-28 3.06598824e-10] [-3.72562393e-27 -1.08673608e-26 -7.16295631e-09] [-1.66536422e-27 -4.97942078e-27 -3.26370331e-09] [ 3.93136733e-27 1.14674986e-26 7.55852253e-09] [ 4.32937109e-27 1.26284452e-26 8.32373223e-09] [ 1.65363928e-27 4.82353963e-27 3.17931873e-09] [ 3.30328547e-27 9.51375130e-27 6.28911827e-09] [ 1.12095804e-27 3.04984436e-27 2.04695204e-09] [ 2.13345408e-27 6.44302751e-27 4.21004337e-09] [-4.63138453e-27 -1.35093953e-26 -8.90438907e-09] [-1.20530172e-27 -3.51577315e-27 -2.31733629e-09] [-2.33689260e-27 -6.57317665e-27 -4.36927076e-09] [ 4.34681583e-27 1.26793302e-26 8.35727183e-09] [ 3.88933991e-27 1.13449078e-26 7.47771981e-09] [-4.31011362e-27 -1.23523679e-26 -8.17848398e-09] [ 2.08589150e-28 6.08438635e-28 4.01037516e-10] [ 2.77854575e-27 7.98312556e-27 5.28024358e-09] [ 3.96240961e-27 1.15580465e-26 7.61820501e-09] [-2.44173211e-27 -7.24402666e-27 -4.75636315e-09] [ 2.12410199e-27 6.19584346e-27 4.08383939e-09] [-1.62180221e-27 -4.73067332e-27 -3.11810816e-09] [-4.73976714e-27 -1.40454439e-26 -9.22099104e-09] [-4.43572597e-27 -1.30603546e-26 -8.59005415e-09] [ 3.12174518e-27 9.10589252e-27 6.00192739e-09] [-4.61718116e-27 -1.34679652e-26 -8.87708142e-09] [-3.38801259e-27 -1.00042546e-26 -6.57570023e-09] [-1.25143938e-27 -3.65035320e-27 -2.40604146e-09] [ 2.08212288e-27 6.19507399e-27 4.06497153e-09] [ 4.56377326e-27 1.33121784e-26 8.77439835e-09] [ 3.46437388e-27 1.02269947e-26 6.72251391e-09] [-1.00956274e-28 -1.72801356e-28 -1.32258496e-10] [-3.92952673e-28 -1.36611769e-27 -8.63721844e-10] [ 4.74021365e-27 1.38268416e-26 9.11362603e-09] [ 1.57179378e-27 4.58480253e-27 3.02196098e-09] [ 1.74733914e-27 5.09685497e-27 3.35946788e-09] [-4.07948647e-27 -1.18995508e-26 -7.84329924e-09] [-4.55349811e-27 -1.30623019e-26 -8.64641968e-09] [ 4.18496196e-27 1.19638540e-26 7.92240448e-09] [-2.82861783e-27 -8.20395028e-27 -5.40743413e-09]] stress = [ 9.35099992e-13 9.35099992e-13 -1.04234568e-11 8.12505547e-28 -1.37743622e-27 1.57908631e-28] energy per atom = -3.080004130545868 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.40624776] [0. 0. 0.7812493 ] [0. 0. 0.9062495 ] [0. 0. 0.65626633] [0. 0. 0.53124939] [0. 0. 0.28124802] [0. 0. 0.15624897] [0. 0. 0.03126592] [0.66666667 0.33333333 0.07291609] [0.66666667 0.33333333 0.98956456] [0.66666667 0.33333333 0.86457942] [0.66666667 0.33333333 0.73957956] [0.66666667 0.33333333 0.19791667] [0.66666667 0.33333333 0.57291791] [0.66666667 0.33333333 0.32291571] [0.66666667 0.33333333 0.44791603] [0.33333333 0.66666667 0.82291713] [0.33333333 0.66666667 0.11457935] [0.33333333 0.66666667 0.69791642] [0.33333333 0.66666667 0.94791763] [0.33333333 0.66666667 0.61456501] [0.33333333 0.66666667 0.23957862] [0.33333333 0.66666667 0.48957885] [0.33333333 0.66666667 0.36457782] [0. 0. 0.62500036] [0. 0. 0.50000034] [0. 0. 0.3750011 ] [0. 0. 0.25000113] [0. 0. 0.1250015 ] [0. 0. 0.74999963] [0. 0. 0. ] [0. 0. 0.87500011] [0.66666667 0.33333333 0.95833315] [0.66666667 0.33333333 0.83333404] [0.66666667 0.33333333 0.70833305] [0.66666667 0.33333333 0.54166917] [0.66666667 0.33333333 0.4166704 ] [0.66666667 0.33333333 0.29167025] [0.66666667 0.33333333 0.16667062] [0.66666667 0.33333333 0.0416708 ] [0.33333333 0.66666667 0.58333215] [0.33333333 0.66666667 0.08333529] [0.33333333 0.66666667 0.66666867] [0.33333333 0.66666667 0.45833501] [0.33333333 0.66666667 0.79166909] [0.33333333 0.66666667 0.33333531] [0.33333333 0.66666667 0.91666956] [0.33333333 0.66666667 0.20833534]] spacegroup = 156 cell = [[3.7987, 0, 0], [-1.89935, 3.2897707013559, 0], [0, 0, 74.4734]] ========================================= Step Time Energy fmax BFGS: 0 14:58:41 -147.756165 0.200405 BFGS: 1 14:58:42 -147.757870 0.197481 BFGS: 2 14:58:42 -147.783273 0.171093 BFGS: 3 14:58:42 -147.802656 0.160205 BFGS: 4 14:58:42 -147.817607 0.189270 BFGS: 5 14:58:42 -147.828687 0.186638 BFGS: 6 14:58:42 -147.835955 0.153709 BFGS: 7 14:58:42 -147.839073 0.088256 BFGS: 8 14:58:42 -147.839524 0.055792 BFGS: 9 14:58:42 -147.839937 0.022695 BFGS: 10 14:58:42 -147.840028 0.021153 BFGS: 11 14:58:42 -147.840115 0.017763 BFGS: 12 14:58:42 -147.840159 0.010262 BFGS: 13 14:58:42 -147.840176 0.006064 BFGS: 14 14:58:42 -147.840180 0.004684 BFGS: 15 14:58:42 -147.840183 0.002551 BFGS: 16 14:58:42 -147.840185 0.001999 BFGS: 17 14:58:42 -147.840187 0.002179 BFGS: 18 14:58:42 -147.840187 0.001584 BFGS: 19 14:58:42 -147.840188 0.001173 BFGS: 20 14:58:42 -147.840188 0.001141 BFGS: 21 14:58:42 -147.840188 0.001179 BFGS: 22 14:58:42 -147.840188 0.001253 BFGS: 23 14:58:42 -147.840189 0.001333 BFGS: 24 14:58:42 -147.840189 0.001360 BFGS: 25 14:58:42 -147.840190 0.001286 BFGS: 26 14:58:42 -147.840190 0.001153 BFGS: 27 14:58:42 -147.840190 0.001015 BFGS: 28 14:58:42 -147.840190 0.001379 BFGS: 29 14:58:43 -147.840191 0.002212 BFGS: 30 14:58:43 -147.840192 0.002774 BFGS: 31 14:58:43 -147.840193 0.002579 BFGS: 32 14:58:43 -147.840194 0.002199 BFGS: 33 14:58:43 -147.840195 0.001981 BFGS: 34 14:58:43 -147.840195 0.001660 BFGS: 35 14:58:43 -147.840196 0.001805 BFGS: 36 14:58:43 -147.840197 0.001375 BFGS: 37 14:58:43 -147.840197 0.000939 BFGS: 38 14:58:43 -147.840198 0.000876 BFGS: 39 14:58:43 -147.840198 0.000803 BFGS: 40 14:58:43 -147.840198 0.000673 BFGS: 41 14:58:43 -147.840198 0.000640 BFGS: 42 14:58:43 -147.840198 0.000609 BFGS: 43 14:58:43 -147.840198 0.000347 BFGS: 44 14:58:43 -147.840198 0.000190 BFGS: 45 14:58:43 -147.840198 0.000152 BFGS: 46 14:58:43 -147.840198 0.000133 BFGS: 47 14:58:43 -147.840198 0.000115 BFGS: 48 14:58:43 -147.840198 0.000102 BFGS: 49 14:58:43 -147.840198 0.000069 BFGS: 50 14:58:43 -147.840198 0.000049 BFGS: 51 14:58:43 -147.840198 0.000048 BFGS: 52 14:58:43 -147.840198 0.000047 BFGS: 53 14:58:43 -147.840198 0.000047 BFGS: 54 14:58:43 -147.840198 0.000050 BFGS: 55 14:58:44 -147.840198 0.000051 BFGS: 56 14:58:44 -147.840198 0.000037 BFGS: 57 14:58:44 -147.840198 0.000041 BFGS: 58 14:58:44 -147.840198 0.000047 BFGS: 59 14:58:44 -147.840198 0.000063 BFGS: 60 14:58:44 -147.840198 0.000064 BFGS: 61 14:58:44 -147.840198 0.000041 BFGS: 62 14:58:44 -147.840198 0.000021 BFGS: 63 14:58:44 -147.840198 0.000015 BFGS: 64 14:58:44 -147.840198 0.000013 BFGS: 65 14:58:44 -147.840198 0.000016 BFGS: 66 14:58:44 -147.840198 0.000021 BFGS: 67 14:58:44 -147.840198 0.000028 BFGS: 68 14:58:44 -147.840198 0.000026 BFGS: 69 14:58:44 -147.840198 0.000015 BFGS: 70 14:58:44 -147.840198 0.000009 BFGS: 71 14:58:44 -147.840198 0.000005 BFGS: 72 14:58:44 -147.840198 0.000005 BFGS: 73 14:58:44 -147.840198 0.000006 BFGS: 74 14:58:44 -147.840198 0.000006 BFGS: 75 14:58:44 -147.840198 0.000005 BFGS: 76 14:58:44 -147.840198 0.000006 BFGS: 77 14:58:44 -147.840198 0.000005 BFGS: 78 14:58:44 -147.840198 0.000006 BFGS: 79 14:58:44 -147.840198 0.000006 BFGS: 80 14:58:45 -147.840198 0.000005 BFGS: 81 14:58:45 -147.840198 0.000002 BFGS: 82 14:58:45 -147.840198 0.000001 BFGS: 83 14:58:45 -147.840198 0.000001 BFGS: 84 14:58:45 -147.840198 0.000001 BFGS: 85 14:58:45 -147.840198 0.000001 BFGS: 86 14:58:45 -147.840198 0.000001 BFGS: 87 14:58:45 -147.840198 0.000001 BFGS: 88 14:58:45 -147.840198 0.000001 BFGS: 89 14:58:45 -147.840198 0.000001 BFGS: 90 14:58:45 -147.840198 0.000001 BFGS: 91 14:58:45 -147.840198 0.000001 BFGS: 92 14:58:45 -147.840198 0.000001 BFGS: 93 14:58:45 -147.840198 0.000001 BFGS: 94 14:58:46 -147.840198 0.000001 BFGS: 95 14:58:46 -147.840198 0.000001 BFGS: 96 14:58:46 -147.840198 0.000001 BFGS: 97 14:58:46 -147.840198 0.000000 BFGS: 98 14:58:46 -147.840198 0.000000 BFGS: 99 14:58:46 -147.840198 0.000000 BFGS: 100 14:58:46 -147.840198 0.000000 BFGS: 101 14:58:46 -147.840198 0.000000 BFGS: 102 14:58:46 -147.840198 0.000000 BFGS: 103 14:58:46 -147.840198 0.000000 BFGS: 104 14:58:46 -147.840198 0.000000 BFGS: 105 14:58:46 -147.840198 0.000000 BFGS: 106 14:58:46 -147.840198 0.000000 BFGS: 107 14:58:47 -147.840198 0.000000 BFGS: 108 14:58:47 -147.840198 0.000000 BFGS: 109 14:58:47 -147.840198 0.000000 BFGS: 110 14:58:47 -147.840198 0.000000 BFGS: 111 14:58:47 -147.840198 0.000000 BFGS: 112 14:58:47 -147.840198 0.000000 BFGS: 113 14:58:47 -147.840198 0.000000 BFGS: 114 14:58:47 -147.840198 0.000000 BFGS: 115 14:58:47 -147.840198 0.000000 BFGS: 116 14:58:47 -147.840198 0.000000 BFGS: 117 14:58:47 -147.840198 0.000000 BFGS: 118 14:58:47 -147.840198 0.000000 BFGS: 119 14:58:47 -147.840198 0.000000 BFGS: 120 14:58:47 -147.840198 0.000000 BFGS: 121 14:58:48 -147.840198 0.000000 BFGS: 122 14:58:48 -147.840198 0.000000 BFGS: 123 14:58:48 -147.840198 0.000000 BFGS: 124 14:58:48 -147.840198 0.000000 BFGS: 125 14:58:48 -147.840198 0.000000 BFGS: 126 14:58:48 -147.840198 0.000000 BFGS: 127 14:58:48 -147.840198 0.000000 BFGS: 128 14:58:48 -147.840198 0.000000 BFGS: 129 14:58:48 -147.840198 0.000000 BFGS: 130 14:58:48 -147.840198 0.000000 BFGS: 131 14:58:48 -147.840198 0.000000 BFGS: 132 14:58:48 -147.840198 0.000000 BFGS: 133 14:58:48 -147.840198 0.000000 BFGS: 134 14:58:48 -147.840198 0.000000 BFGS: 135 14:58:48 -147.840198 0.000000 BFGS: 136 14:58:48 -147.840198 0.000000 BFGS: 137 14:58:49 -147.840198 0.000000 BFGS: 138 14:58:49 -147.840198 0.000000 BFGS: 139 14:58:49 -147.840198 0.000000 BFGS: 140 14:58:49 -147.840198 0.000000 BFGS: 141 14:58:49 -147.840198 0.000000 BFGS: 142 14:58:49 -147.840198 0.000000 BFGS: 143 14:58:49 -147.840198 0.000000 BFGS: 144 14:58:49 -147.840198 0.000000 BFGS: 145 14:58:49 -147.840198 0.000000 BFGS: 146 14:58:49 -147.840198 0.000000 BFGS: 147 14:58:49 -147.840198 0.000000 BFGS: 148 14:58:49 -147.840198 0.000000 BFGS: 149 14:58:49 -147.840198 0.000000 BFGS: 150 14:58:49 -147.840198 0.000000 BFGS: 151 14:58:49 -147.840198 0.000000 BFGS: 152 14:58:50 -147.840198 0.000000 BFGS: 153 14:58:50 -147.840198 0.000000 BFGS: 154 14:58:50 -147.840198 0.000000 BFGS: 155 14:58:50 -147.840198 0.000000 BFGS: 156 14:58:50 -147.840198 0.000000 BFGS: 157 14:58:50 -147.840198 0.000000 BFGS: 158 14:58:50 -147.840198 0.000000 BFGS: 159 14:58:50 -147.840198 0.000000 BFGS: 160 14:58:50 -147.840198 0.000000 BFGS: 161 14:58:50 -147.840198 0.000000 BFGS: 162 14:58:50 -147.840198 0.000000 BFGS: 163 14:58:50 -147.840198 0.000000 BFGS: 164 14:58:50 -147.840198 0.000000 BFGS: 165 14:58:50 -147.840198 0.000000 BFGS: 166 14:58:50 -147.840198 0.000000 BFGS: 167 14:58:51 -147.840198 0.000000 BFGS: 168 14:58:51 -147.840198 0.000000 BFGS: 169 14:58:51 -147.840198 0.000000 BFGS: 170 14:58:51 -147.840198 0.000000 BFGS: 171 14:58:51 -147.840198 0.000000 BFGS: 172 14:58:51 -147.840198 0.000000 BFGS: 173 14:58:51 -147.840198 0.000000 BFGS: 174 14:58:51 -147.840198 0.000000 BFGS: 175 14:58:51 -147.840198 0.000000 BFGS: 176 14:58:51 -147.840198 0.000000 BFGS: 177 14:58:51 -147.840198 0.000000 BFGS: 178 14:58:51 -147.840198 0.000000 BFGS: 179 14:58:51 -147.840198 0.000000 BFGS: 180 14:58:51 -147.840198 0.000000 BFGS: 181 14:58:51 -147.840198 0.000000 BFGS: 182 14:58:51 -147.840198 0.000000 BFGS: 183 14:58:51 -147.840198 0.000000 BFGS: 184 14:58:51 -147.840198 0.000000 BFGS: 185 14:58:51 -147.840198 0.000000 BFGS: 186 14:58:51 -147.840198 0.000000 BFGS: 187 14:58:52 -147.840198 0.000000 BFGS: 188 14:58:52 -147.840198 0.000000 BFGS: 189 14:58:52 -147.840198 0.000000 BFGS: 190 14:58:52 -147.840198 0.000000 BFGS: 191 14:58:52 -147.840198 0.000000 BFGS: 192 14:58:52 -147.840198 0.000000 BFGS: 193 14:58:52 -147.840198 0.000000 BFGS: 194 14:58:52 -147.840198 0.000000 BFGS: 195 14:58:52 -147.840198 0.000000 BFGS: 196 14:58:52 -147.840198 0.000000 BFGS: 197 14:58:52 -147.840198 0.000000 BFGS: 198 14:58:52 -147.840198 0.000000 BFGS: 199 14:58:52 -147.840198 0.000000 BFGS: 200 14:58:52 -147.840198 0.000000 BFGS: 201 14:58:52 -147.840198 0.000000 BFGS: 202 14:58:52 -147.840198 0.000000 BFGS: 203 14:58:52 -147.840198 0.000000 BFGS: 204 14:58:52 -147.840198 0.000000 BFGS: 205 14:58:52 -147.840198 0.000000 BFGS: 206 14:58:52 -147.840198 0.000000 BFGS: 207 14:58:52 -147.840198 0.000000 BFGS: 208 14:58:52 -147.840198 0.000000 BFGS: 209 14:58:52 -147.840198 0.000000 BFGS: 210 14:58:52 -147.840198 0.000000 BFGS: 211 14:58:52 -147.840198 0.000000 BFGS: 212 14:58:52 -147.840198 0.000000 BFGS: 213 14:58:52 -147.840198 0.000000 BFGS: 214 14:58:52 -147.840198 0.000000 BFGS: 215 14:58:52 -147.840198 0.000000 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-147.840198 0.000000 BFGS: 2403 15:00:16 -147.840198 0.000000 BFGS: 2404 15:00:16 -147.840198 0.000000 BFGS: 2405 15:00:16 -147.840198 0.000000 BFGS: 2406 15:00:16 -147.840198 0.000000 BFGS: 2407 15:00:16 -147.840198 0.000000 BFGS: 2408 15:00:16 -147.840198 0.000000 BFGS: 2409 15:00:16 -147.840198 0.000000 BFGS: 2410 15:00:17 -147.840198 0.000000 BFGS: 2411 15:00:17 -147.840198 0.000000 BFGS: 2412 15:00:17 -147.840198 0.000000 BFGS: 2413 15:00:17 -147.840198 0.000000 BFGS: 2414 15:00:17 -147.840198 0.000000 BFGS: 2415 15:00:17 -147.840198 0.000000 BFGS: 2416 15:00:17 -147.840198 0.000000 BFGS: 2417 15:00:17 -147.840198 0.000000 BFGS: 2418 15:00:17 -147.840198 0.000000 BFGS: 2419 15:00:17 -147.840198 0.000000 Minimization converged after 2419 steps. Maximum force component: 9.932260069955843e-09 eV/Angstrom Maximum stress component: 1.2589439711179236e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.25455037e-37 0.00000000e+00 4.06249958e-01] [0.00000000e+00 2.12177006e-35 7.81249959e-01] [0.00000000e+00 4.94641018e-37 9.06249959e-01] [0.00000000e+00 5.39534996e-36 6.56249958e-01] [0.00000000e+00 3.10930686e-36 5.31249958e-01] [0.00000000e+00 4.50611599e-36 2.81249959e-01] [0.00000000e+00 2.02701035e-36 1.56249960e-01] [0.00000000e+00 9.25017979e-37 3.12499601e-02] [6.66666667e-01 3.33333333e-01 7.29166268e-02] [6.66666667e-01 3.33333333e-01 9.89583293e-01] [6.66666667e-01 3.33333333e-01 8.64583292e-01] [6.66666667e-01 3.33333333e-01 7.39583292e-01] [6.66666667e-01 3.33333333e-01 1.97916627e-01] [6.66666667e-01 3.33333333e-01 5.72916624e-01] [6.66666667e-01 3.33333333e-01 3.22916626e-01] [6.66666667e-01 3.33333333e-01 4.47916625e-01] [3.33333333e-01 6.66666667e-01 8.22916626e-01] [3.33333333e-01 6.66666667e-01 1.14583294e-01] [3.33333333e-01 6.66666667e-01 6.97916625e-01] [3.33333333e-01 6.66666667e-01 9.47916626e-01] [3.33333333e-01 6.66666667e-01 6.14583291e-01] [3.33333333e-01 6.66666667e-01 2.39583293e-01] [3.33333333e-01 6.66666667e-01 4.89583291e-01] [3.33333333e-01 6.66666667e-01 3.64583292e-01] [1.15117668e-37 0.00000000e+00 6.24999958e-01] [3.04320398e-37 0.00000000e+00 4.99999958e-01] [0.00000000e+00 4.02498908e-36 3.74999959e-01] [0.00000000e+00 1.39676883e-36 2.49999960e-01] [1.49974658e-36 0.00000000e+00 1.24999960e-01] [0.00000000e+00 5.72296189e-37 7.49999958e-01] [5.49054776e-37 0.00000000e+00 9.99999960e-01] [0.00000000e+00 0.00000000e+00 8.74999959e-01] [6.66666667e-01 3.33333333e-01 9.58333293e-01] [6.66666667e-01 3.33333333e-01 8.33333292e-01] [6.66666667e-01 3.33333333e-01 7.08333292e-01] [6.66666667e-01 3.33333333e-01 5.41666624e-01] [6.66666667e-01 3.33333333e-01 4.16666625e-01] [6.66666667e-01 3.33333333e-01 2.91666626e-01] [6.66666667e-01 3.33333333e-01 1.66666627e-01] [6.66666667e-01 3.33333333e-01 4.16666268e-02] [3.33333333e-01 6.66666667e-01 5.83333291e-01] [3.33333333e-01 6.66666667e-01 8.33332935e-02] [3.33333333e-01 6.66666667e-01 6.66666625e-01] [3.33333333e-01 6.66666667e-01 4.58333291e-01] [3.33333333e-01 6.66666667e-01 7.91666625e-01] [3.33333333e-01 6.66666667e-01 3.33333292e-01] [3.33333333e-01 6.66666667e-01 9.16666626e-01] [3.33333333e-01 6.66666667e-01 2.08333293e-01]] cellpar = Cell([[3.8226184426141296, 2.5003846338594043e-19, 6.856694587447449e-28], [-1.9113092213070648, 3.310484680279156, 1.3713389174895157e-27], [1.343658409124049e-26, 3.878807721026302e-26, 74.90771731926556]]) forces = [[ 9.29974123e-37 2.68460405e-36 5.18451998e-09] [ 5.62895992e-29 -5.57122548e-29 -9.29095689e-11] [ 6.43309700e-29 -5.57122563e-29 -2.99509793e-09] [-8.04136971e-30 4.64600021e-36 8.97237749e-09] [ 9.19606756e-37 2.65467604e-36 5.12672287e-09] [ 3.21654847e-29 -2.78561292e-29 -3.42568245e-09] [-3.21654869e-29 2.78561226e-29 -9.24780474e-09] [-1.47745312e-36 -4.26503977e-36 -8.23666489e-09] [-1.21955917e-36 -3.52056407e-36 -6.79892991e-09] [-1.08900615e-36 -3.14368998e-36 -6.07110889e-09] [-2.30680084e-37 -6.65916044e-37 -1.28602020e-09] [ 8.24618094e-37 2.38046739e-36 4.59716984e-09] [-1.61060300e-36 -4.64941036e-36 -8.97896318e-09] [ 1.62200353e-36 4.68232088e-36 9.04252012e-09] [ 1.99803833e-37 5.76783984e-37 1.11388795e-09] [ 1.23592345e-36 3.56780368e-36 6.89015927e-09] [ 2.63778284e-37 7.61462317e-37 1.47053961e-09] [-1.62487061e-36 -4.69059743e-36 -9.05850384e-09] [ 1.42069027e-36 4.10117955e-36 7.92021726e-09] [-8.82381196e-37 -2.54721511e-36 -4.91919380e-09] [-4.82482265e-29 5.57122589e-29 7.91373149e-09] [-1.60827439e-29 -3.60478886e-36 -6.96158522e-09] [-5.62895982e-29 5.57122578e-29 5.78542953e-09] [-5.62895989e-29 5.57122556e-29 1.62946906e-09] [-8.04136985e-30 4.24187247e-36 8.19192408e-09] [ 8.04137246e-30 3.28969289e-36 6.35307039e-09] [-4.82482272e-29 5.57122569e-29 4.12775216e-09] [-8.04137244e-30 -3.22124238e-36 -6.22087845e-09] [-1.60827444e-29 -5.07595651e-36 -9.80271110e-09] [ 6.74317547e-37 1.94658709e-36 3.75925815e-09] [-1.31917358e-36 -3.80812612e-36 -7.35427109e-09] [-5.88763701e-37 -1.69961441e-36 -3.28230335e-09] [-9.38305193e-37 -2.70865378e-36 -5.23096493e-09] [-7.01532968e-38 -2.02515124e-37 -3.91098161e-10] [ 9.07862940e-37 2.62077456e-36 5.06125217e-09] [ 1.35739512e-36 3.91846219e-36 7.56735263e-09] [ 9.68783464e-37 2.79663697e-36 5.40087848e-09] [-4.03778332e-37 -1.16560764e-36 -2.25102697e-09] [-1.32326347e-36 -3.81993260e-36 -7.37707182e-09] [-1.51819014e-36 -4.38263742e-36 -8.46377003e-09] [ 1.78160078e-36 5.14303845e-36 9.93226007e-09] [-1.40305140e-36 -4.05026053e-36 -7.82188220e-09] [-5.62895978e-29 5.57122588e-29 7.85744505e-09] [ 1.01183387e-36 2.92091280e-36 5.64088055e-09] [-5.62895990e-29 5.57122554e-29 1.22995381e-09] [ 7.97729903e-37 2.30284787e-36 4.44727065e-09] [-6.43309710e-29 5.57122536e-29 -2.19346736e-09] [-1.21152365e-36 -3.49736752e-36 -6.75413263e-09]] stress = [ 1.25894397e-11 1.25894397e-11 -9.82182720e-12 9.94705353e-34 3.44576042e-34 -1.84897278e-27] energy per atom = -3.08000413054587 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.03127374] [0. 0. 0.7812468 ] [0. 0. 0.69789396] [0. 0. 0.90627439] [0. 0. 0.57291696] [0. 0. 0.44791478] [0. 0. 0.2812483 ] [0. 0. 0.15624833] [0.33333333 0.66666667 0.989557 ] [0.33333333 0.66666667 0.82291647] [0.33333333 0.66666667 0.07291459] [0.33333333 0.66666667 0.65624961] [0.33333333 0.66666667 0.19791602] [0.33333333 0.66666667 0.53124833] [0.33333333 0.66666667 0.32289214] [0.33333333 0.66666667 0.40624518] [0.66666667 0.33333333 0.73960443] [0.66666667 0.33333333 0.36460291] [0.66666667 0.33333333 0.48957808] [0.66666667 0.33333333 0.23957941] [0.66666667 0.33333333 0.61458008] [0.66666667 0.33333333 0.94791538] [0.66666667 0.33333333 0.11457915] [0.66666667 0.33333333 0.86455732] [0. 0. 0.54167563] [0. 0. 0.41667704] [0. 0. 0.24999914] [0. 0. 0.66666995] [0. 0. 0.12500075] [0. 0. 0. ] [0. 0. 0.75000124] [0. 0. 0.87500004] [0.33333333 0.66666667 0.37500299] [0.33333333 0.66666667 0.95832776] [0.33333333 0.66666667 0.79166883] [0.33333333 0.66666667 0.62499875] [0.33333333 0.66666667 0.5000005 ] [0.33333333 0.66666667 0.29166448] [0.33333333 0.66666667 0.16666975] [0.33333333 0.66666667 0.0416718 ] [0.66666667 0.33333333 0.33333775] [0.66666667 0.33333333 0.45833696] [0.66666667 0.33333333 0.08333564] [0.66666667 0.33333333 0.5833352 ] [0.66666667 0.33333333 0.20833529] [0.66666667 0.33333333 0.70833691] [0.66666667 0.33333333 0.8333298 ] [0.66666667 0.33333333 0.9166688 ]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 74.4764]] ========================================= Step Time Energy fmax BFGS: 0 15:00:22 -147.754890 0.202555 BFGS: 1 15:00:22 -147.756688 0.199392 BFGS: 2 15:00:22 -147.780668 0.176533 BFGS: 3 15:00:22 -147.797193 0.231310 BFGS: 4 15:00:22 -147.810562 0.267919 BFGS: 5 15:00:22 -147.822047 0.256082 BFGS: 6 15:00:22 -147.831413 0.199647 BFGS: 7 15:00:22 -147.837374 0.092773 BFGS: 8 15:00:22 -147.838596 0.057633 BFGS: 9 15:00:22 -147.839478 0.041101 BFGS: 10 15:00:22 -147.839756 0.036997 BFGS: 11 15:00:22 -147.840008 0.026266 BFGS: 12 15:00:22 -147.840113 0.014018 BFGS: 13 15:00:22 -147.840145 0.010975 BFGS: 14 15:00:22 -147.840155 0.007854 BFGS: 15 15:00:22 -147.840164 0.005073 BFGS: 16 15:00:22 -147.840171 0.006218 BFGS: 17 15:00:22 -147.840177 0.005988 BFGS: 18 15:00:22 -147.840179 0.003691 BFGS: 19 15:00:22 -147.840181 0.001580 BFGS: 20 15:00:22 -147.840182 0.001553 BFGS: 21 15:00:22 -147.840182 0.001513 BFGS: 22 15:00:22 -147.840182 0.001682 BFGS: 23 15:00:22 -147.840183 0.001775 BFGS: 24 15:00:22 -147.840183 0.001719 BFGS: 25 15:00:23 -147.840184 0.001572 BFGS: 26 15:00:23 -147.840184 0.001413 BFGS: 27 15:00:23 -147.840184 0.001243 BFGS: 28 15:00:23 -147.840185 0.001972 BFGS: 29 15:00:23 -147.840186 0.002567 BFGS: 30 15:00:23 -147.840187 0.002727 BFGS: 31 15:00:23 -147.840188 0.002267 BFGS: 32 15:00:23 -147.840189 0.001812 BFGS: 33 15:00:23 -147.840191 0.002169 BFGS: 34 15:00:23 -147.840192 0.002811 BFGS: 35 15:00:23 -147.840194 0.003214 BFGS: 36 15:00:23 -147.840195 0.003012 BFGS: 37 15:00:23 -147.840197 0.001856 BFGS: 38 15:00:23 -147.840197 0.001046 BFGS: 39 15:00:23 -147.840197 0.000933 BFGS: 40 15:00:23 -147.840198 0.000948 BFGS: 41 15:00:23 -147.840198 0.000970 BFGS: 42 15:00:23 -147.840198 0.000690 BFGS: 43 15:00:23 -147.840198 0.000472 BFGS: 44 15:00:23 -147.840198 0.000416 BFGS: 45 15:00:23 -147.840198 0.000390 BFGS: 46 15:00:23 -147.840198 0.000341 BFGS: 47 15:00:23 -147.840198 0.000291 BFGS: 48 15:00:23 -147.840198 0.000195 BFGS: 49 15:00:23 -147.840198 0.000135 BFGS: 50 15:00:23 -147.840198 0.000116 BFGS: 51 15:00:23 -147.840198 0.000094 BFGS: 52 15:00:23 -147.840198 0.000081 BFGS: 53 15:00:23 -147.840198 0.000112 BFGS: 54 15:00:23 -147.840198 0.000104 BFGS: 55 15:00:23 -147.840198 0.000067 BFGS: 56 15:00:23 -147.840198 0.000057 BFGS: 57 15:00:23 -147.840198 0.000089 BFGS: 58 15:00:23 -147.840198 0.000130 BFGS: 59 15:00:23 -147.840198 0.000151 BFGS: 60 15:00:23 -147.840198 0.000121 BFGS: 61 15:00:23 -147.840198 0.000084 BFGS: 62 15:00:23 -147.840198 0.000036 BFGS: 63 15:00:23 -147.840198 0.000025 BFGS: 64 15:00:23 -147.840198 0.000028 BFGS: 65 15:00:23 -147.840198 0.000037 BFGS: 66 15:00:23 -147.840198 0.000053 BFGS: 67 15:00:23 -147.840198 0.000057 BFGS: 68 15:00:23 -147.840198 0.000045 BFGS: 69 15:00:23 -147.840198 0.000029 BFGS: 70 15:00:23 -147.840198 0.000012 BFGS: 71 15:00:23 -147.840198 0.000011 BFGS: 72 15:00:23 -147.840198 0.000009 BFGS: 73 15:00:23 -147.840198 0.000010 BFGS: 74 15:00:23 -147.840198 0.000011 BFGS: 75 15:00:23 -147.840198 0.000008 BFGS: 76 15:00:23 -147.840198 0.000008 BFGS: 77 15:00:23 -147.840198 0.000008 BFGS: 78 15:00:23 -147.840198 0.000009 BFGS: 79 15:00:23 -147.840198 0.000012 BFGS: 80 15:00:23 -147.840198 0.000009 BFGS: 81 15:00:24 -147.840198 0.000003 BFGS: 82 15:00:24 -147.840198 0.000001 BFGS: 83 15:00:24 -147.840198 0.000001 BFGS: 84 15:00:24 -147.840198 0.000001 BFGS: 85 15:00:24 -147.840198 0.000001 BFGS: 86 15:00:24 -147.840198 0.000001 BFGS: 87 15:00:24 -147.840198 0.000000 BFGS: 88 15:00:24 -147.840198 0.000000 BFGS: 89 15:00:24 -147.840198 0.000000 BFGS: 90 15:00:24 -147.840198 0.000000 BFGS: 91 15:00:24 -147.840198 0.000000 BFGS: 92 15:00:24 -147.840198 0.000000 BFGS: 93 15:00:24 -147.840198 0.000000 BFGS: 94 15:00:24 -147.840198 0.000000 BFGS: 95 15:00:24 -147.840198 0.000000 BFGS: 96 15:00:24 -147.840198 0.000000 BFGS: 97 15:00:24 -147.840198 0.000000 BFGS: 98 15:00:24 -147.840198 0.000000 BFGS: 99 15:00:24 -147.840198 0.000000 BFGS: 100 15:00:24 -147.840198 0.000000 BFGS: 101 15:00:24 -147.840198 0.000000 BFGS: 102 15:00:24 -147.840198 0.000000 BFGS: 103 15:00:24 -147.840198 0.000000 BFGS: 104 15:00:24 -147.840198 0.000000 BFGS: 105 15:00:24 -147.840198 0.000000 BFGS: 106 15:00:24 -147.840198 0.000000 BFGS: 107 15:00:24 -147.840198 0.000000 BFGS: 108 15:00:24 -147.840198 0.000000 BFGS: 109 15:00:24 -147.840198 0.000000 BFGS: 110 15:00:24 -147.840198 0.000000 BFGS: 111 15:00:24 -147.840198 0.000000 BFGS: 112 15:00:24 -147.840198 0.000000 BFGS: 113 15:00:24 -147.840198 0.000000 BFGS: 114 15:00:24 -147.840198 0.000000 BFGS: 115 15:00:24 -147.840198 0.000000 BFGS: 116 15:00:24 -147.840198 0.000000 BFGS: 117 15:00:24 -147.840198 0.000000 BFGS: 118 15:00:24 -147.840198 0.000000 BFGS: 119 15:00:24 -147.840198 0.000000 BFGS: 120 15:00:24 -147.840198 0.000000 BFGS: 121 15:00:24 -147.840198 0.000000 BFGS: 122 15:00:25 -147.840198 0.000000 BFGS: 123 15:00:25 -147.840198 0.000000 BFGS: 124 15:00:25 -147.840198 0.000000 BFGS: 125 15:00:25 -147.840198 0.000000 BFGS: 126 15:00:25 -147.840198 0.000000 BFGS: 127 15:00:25 -147.840198 0.000000 BFGS: 128 15:00:25 -147.840198 0.000000 BFGS: 129 15:00:25 -147.840198 0.000000 BFGS: 130 15:00:25 -147.840198 0.000000 BFGS: 131 15:00:25 -147.840198 0.000000 BFGS: 132 15:00:25 -147.840198 0.000000 BFGS: 133 15:00:25 -147.840198 0.000000 BFGS: 134 15:00:25 -147.840198 0.000000 BFGS: 135 15:00:25 -147.840198 0.000000 BFGS: 136 15:00:25 -147.840198 0.000000 BFGS: 137 15:00:25 -147.840198 0.000000 BFGS: 138 15:00:25 -147.840198 0.000000 BFGS: 139 15:00:25 -147.840198 0.000000 BFGS: 140 15:00:25 -147.840198 0.000000 BFGS: 141 15:00:25 -147.840198 0.000000 BFGS: 142 15:00:25 -147.840198 0.000000 BFGS: 143 15:00:25 -147.840198 0.000000 BFGS: 144 15:00:25 -147.840198 0.000000 BFGS: 145 15:00:25 -147.840198 0.000000 BFGS: 146 15:00:25 -147.840198 0.000000 BFGS: 147 15:00:25 -147.840198 0.000000 BFGS: 148 15:00:25 -147.840198 0.000000 BFGS: 149 15:00:25 -147.840198 0.000000 BFGS: 150 15:00:25 -147.840198 0.000000 BFGS: 151 15:00:25 -147.840198 0.000000 BFGS: 152 15:00:25 -147.840198 0.000000 BFGS: 153 15:00:25 -147.840198 0.000000 BFGS: 154 15:00:25 -147.840198 0.000000 BFGS: 155 15:00:25 -147.840198 0.000000 BFGS: 156 15:00:26 -147.840198 0.000000 BFGS: 157 15:00:26 -147.840198 0.000000 BFGS: 158 15:00:26 -147.840198 0.000000 BFGS: 159 15:00:26 -147.840198 0.000000 BFGS: 160 15:00:26 -147.840198 0.000000 BFGS: 161 15:00:26 -147.840198 0.000000 BFGS: 162 15:00:26 -147.840198 0.000000 BFGS: 163 15:00:26 -147.840198 0.000000 BFGS: 164 15:00:26 -147.840198 0.000000 BFGS: 165 15:00:26 -147.840198 0.000000 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2086 15:01:36 -147.840198 0.000000 BFGS: 2087 15:01:36 -147.840198 0.000000 BFGS: 2088 15:01:36 -147.840198 0.000000 BFGS: 2089 15:01:36 -147.840198 0.000000 BFGS: 2090 15:01:36 -147.840198 0.000000 BFGS: 2091 15:01:36 -147.840198 0.000000 BFGS: 2092 15:01:36 -147.840198 0.000000 BFGS: 2093 15:01:36 -147.840198 0.000000 BFGS: 2094 15:01:36 -147.840198 0.000000 BFGS: 2095 15:01:36 -147.840198 0.000000 BFGS: 2096 15:01:36 -147.840198 0.000000 BFGS: 2097 15:01:37 -147.840198 0.000000 BFGS: 2098 15:01:37 -147.840198 0.000000 BFGS: 2099 15:01:37 -147.840198 0.000000 BFGS: 2100 15:01:37 -147.840198 0.000000 BFGS: 2101 15:01:37 -147.840198 0.000000 BFGS: 2102 15:01:37 -147.840198 0.000000 BFGS: 2103 15:01:37 -147.840198 0.000000 BFGS: 2104 15:01:37 -147.840198 0.000000 BFGS: 2105 15:01:37 -147.840198 0.000000 BFGS: 2106 15:01:37 -147.840198 0.000000 BFGS: 2107 15:01:37 -147.840198 0.000000 BFGS: 2108 15:01:37 -147.840198 0.000000 BFGS: 2109 15:01:37 -147.840198 0.000000 BFGS: 2110 15:01:37 -147.840198 0.000000 BFGS: 2111 15:01:37 -147.840198 0.000000 BFGS: 2112 15:01:37 -147.840198 0.000000 BFGS: 2113 15:01:37 -147.840198 0.000000 BFGS: 2114 15:01:37 -147.840198 0.000000 BFGS: 2115 15:01:37 -147.840198 0.000000 BFGS: 2116 15:01:38 -147.840198 0.000000 BFGS: 2117 15:01:38 -147.840198 0.000000 BFGS: 2118 15:01:38 -147.840198 0.000000 BFGS: 2119 15:01:38 -147.840198 0.000000 BFGS: 2120 15:01:38 -147.840198 0.000000 BFGS: 2121 15:01:38 -147.840198 0.000000 BFGS: 2122 15:01:38 -147.840198 0.000000 BFGS: 2123 15:01:38 -147.840198 0.000000 BFGS: 2124 15:01:38 -147.840198 0.000000 BFGS: 2125 15:01:38 -147.840198 0.000000 BFGS: 2126 15:01:38 -147.840198 0.000000 BFGS: 2127 15:01:38 -147.840198 0.000000 BFGS: 2128 15:01:38 -147.840198 0.000000 BFGS: 2129 15:01:38 -147.840198 0.000000 BFGS: 2130 15:01:38 -147.840198 0.000000 BFGS: 2131 15:01:38 -147.840198 0.000000 BFGS: 2132 15:01:38 -147.840198 0.000000 BFGS: 2133 15:01:38 -147.840198 0.000000 BFGS: 2134 15:01:39 -147.840198 0.000000 BFGS: 2135 15:01:39 -147.840198 0.000000 BFGS: 2136 15:01:39 -147.840198 0.000000 BFGS: 2137 15:01:39 -147.840198 0.000000 BFGS: 2138 15:01:39 -147.840198 0.000000 BFGS: 2139 15:01:39 -147.840198 0.000000 BFGS: 2140 15:01:39 -147.840198 0.000000 BFGS: 2141 15:01:39 -147.840198 0.000000 BFGS: 2142 15:01:39 -147.840198 0.000000 BFGS: 2143 15:01:39 -147.840198 0.000000 BFGS: 2144 15:01:39 -147.840198 0.000000 BFGS: 2145 15:01:39 -147.840198 0.000000 BFGS: 2146 15:01:39 -147.840198 0.000000 BFGS: 2147 15:01:39 -147.840198 0.000000 BFGS: 2148 15:01:39 -147.840198 0.000000 BFGS: 2149 15:01:39 -147.840198 0.000000 BFGS: 2150 15:01:39 -147.840198 0.000000 BFGS: 2151 15:01:39 -147.840198 0.000000 BFGS: 2152 15:01:39 -147.840198 0.000000 BFGS: 2153 15:01:39 -147.840198 0.000000 BFGS: 2154 15:01:39 -147.840198 0.000000 BFGS: 2155 15:01:39 -147.840198 0.000000 BFGS: 2156 15:01:39 -147.840198 0.000000 BFGS: 2157 15:01:39 -147.840198 0.000000 BFGS: 2158 15:01:40 -147.840198 0.000000 BFGS: 2159 15:01:40 -147.840198 0.000000 BFGS: 2160 15:01:40 -147.840198 0.000000 BFGS: 2161 15:01:40 -147.840198 0.000000 BFGS: 2162 15:01:40 -147.840198 0.000000 BFGS: 2163 15:01:40 -147.840198 0.000000 BFGS: 2164 15:01:40 -147.840198 0.000000 BFGS: 2165 15:01:40 -147.840198 0.000000 BFGS: 2166 15:01:40 -147.840198 0.000000 BFGS: 2167 15:01:40 -147.840198 0.000000 BFGS: 2168 15:01:40 -147.840198 0.000000 BFGS: 2169 15:01:40 -147.840198 0.000000 BFGS: 2170 15:01:40 -147.840198 0.000000 BFGS: 2171 15:01:41 -147.840198 0.000000 BFGS: 2172 15:01:41 -147.840198 0.000000 BFGS: 2173 15:01:41 -147.840198 0.000000 BFGS: 2174 15:01:41 -147.840198 0.000000 BFGS: 2175 15:01:41 -147.840198 0.000000 BFGS: 2176 15:01:41 -147.840198 0.000000 BFGS: 2177 15:01:41 -147.840198 0.000000 BFGS: 2178 15:01:41 -147.840198 0.000000 BFGS: 2179 15:01:41 -147.840198 0.000000 BFGS: 2180 15:01:41 -147.840198 0.000000 BFGS: 2181 15:01:41 -147.840198 0.000000 BFGS: 2182 15:01:41 -147.840198 0.000000 BFGS: 2183 15:01:41 -147.840198 0.000000 BFGS: 2184 15:01:42 -147.840198 0.000000 Minimization converged after 2184 steps. Maximum force component: 9.925670008126275e-09 eV/Angstrom Maximum stress component: 2.8571904579162786e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 3.91831451e-39 3.12499652e-02] [3.39125325e-36 0.00000000e+00 7.81249965e-01] [9.13625434e-37 0.00000000e+00 6.97916632e-01] [3.46478813e-36 0.00000000e+00 9.06249965e-01] [1.50794315e-36 0.00000000e+00 5.72916632e-01] [9.97450734e-37 5.03870757e-38 4.47916633e-01] [0.00000000e+00 9.53003872e-36 2.81249966e-01] [2.74082680e-37 1.45562394e-36 1.56249966e-01] [3.33333333e-01 6.66666667e-01 9.89583298e-01] [3.33333333e-01 6.66666667e-01 8.22916631e-01] [3.33333333e-01 6.66666667e-01 7.29166321e-02] [3.33333333e-01 6.66666667e-01 6.56249965e-01] [3.33333333e-01 6.66666667e-01 1.97916633e-01] [3.33333333e-01 6.66666667e-01 5.31249966e-01] [3.33333333e-01 6.66666667e-01 3.22916633e-01] [3.33333333e-01 6.66666667e-01 4.06249966e-01] [6.66666667e-01 3.33333333e-01 7.39583298e-01] [6.66666667e-01 3.33333333e-01 3.64583300e-01] [6.66666667e-01 3.33333333e-01 4.89583300e-01] [6.66666667e-01 3.33333333e-01 2.39583300e-01] [6.66666667e-01 3.33333333e-01 6.14583299e-01] [6.66666667e-01 3.33333333e-01 9.47916632e-01] [6.66666667e-01 3.33333333e-01 1.14583299e-01] [6.66666667e-01 3.33333333e-01 8.64583298e-01] [2.50221115e-37 0.00000000e+00 5.41666633e-01] [0.00000000e+00 6.95458733e-37 4.16666633e-01] [2.66034503e-37 0.00000000e+00 2.49999966e-01] [4.08534035e-38 5.08118150e-38 6.66666632e-01] [4.44693324e-37 0.00000000e+00 1.24999966e-01] [0.00000000e+00 4.84416219e-37 9.99999965e-01] [0.00000000e+00 4.03272623e-36 7.49999965e-01] [3.58295770e-37 0.00000000e+00 8.74999965e-01] [3.33333333e-01 6.66666667e-01 3.74999966e-01] [3.33333333e-01 6.66666667e-01 9.58333298e-01] [3.33333333e-01 6.66666667e-01 7.91666631e-01] [3.33333333e-01 6.66666667e-01 6.24999965e-01] [3.33333333e-01 6.66666667e-01 4.99999966e-01] [3.33333333e-01 6.66666667e-01 2.91666633e-01] [3.33333333e-01 6.66666667e-01 1.66666633e-01] [3.33333333e-01 6.66666667e-01 4.16666320e-02] [6.66666667e-01 3.33333333e-01 3.33333300e-01] [6.66666667e-01 3.33333333e-01 4.58333300e-01] [6.66666667e-01 3.33333333e-01 8.33332989e-02] [6.66666667e-01 3.33333333e-01 5.83333299e-01] [6.66666667e-01 3.33333333e-01 2.08333300e-01] [6.66666667e-01 3.33333333e-01 7.08333298e-01] [6.66666667e-01 3.33333333e-01 8.33333298e-01] [6.66666667e-01 3.33333333e-01 9.16666631e-01]] cellpar = Cell([[3.8226184425119696, -2.1530869581003297e-18, 2.977583068458155e-33], [-1.9113092212559848, 3.310484680190643, 5.9551661353223035e-33], [5.834967309884935e-32, 1.6844097636897338e-31, 74.90771731884966]]) forces = [[-8.04137132e-30 3.96245030e-42 1.76214704e-09] [ 1.20620570e-29 9.38656244e-42 4.17431963e-09] [ 3.58983124e-42 1.03629489e-41 4.60852734e-09] [ 2.60888686e-42 7.53120671e-42 3.34921772e-09] [-3.21654853e-29 2.78561274e-29 -2.04821437e-09] [-3.21654853e-29 2.78561274e-29 -6.56847632e-09] [ 1.60827426e-29 -5.34288002e-42 -2.37603864e-09] [-5.62895992e-29 5.57122548e-29 -3.42299498e-09] [ 6.03102849e-29 -5.57122548e-29 1.23631954e-09] [ 2.82616567e-42 8.15843654e-42 3.62815433e-09] [ 1.18040796e-42 3.40754384e-42 1.51537551e-09] [ 2.36403414e-42 6.82437790e-42 3.03488249e-09] [-2.66685145e-42 -7.69853606e-42 -3.42363109e-09] [ 6.03102849e-29 -5.57122548e-29 -5.53891535e-09] [-6.92230927e-42 -1.99829831e-41 -8.88667166e-09] [ 4.82482279e-29 -5.57122548e-29 -7.05704096e-09] [ 3.35777341e-42 9.69305570e-42 4.31061783e-09] [-3.79681247e-42 -1.09604521e-41 -4.87424419e-09] [-2.21456383e-42 -6.39289433e-42 -2.84299659e-09] [-3.85506227e-42 -1.11286048e-41 -4.94902370e-09] [ 1.57093530e-42 4.53489904e-42 2.01672385e-09] [ 5.58358857e-42 1.61184298e-41 7.16805857e-09] [-1.55052276e-42 -4.47597310e-42 -1.99051879e-09] [ 7.45368560e-42 2.15169343e-41 9.56883808e-09] [ 5.95828768e-43 1.72000928e-42 7.64908706e-10] [-8.04137132e-30 -2.23193186e-41 -9.92567001e-09] [-5.61018612e-42 -1.61952103e-41 -7.20220378e-09] [-4.82482279e-29 5.57122548e-29 -9.71270286e-12] [ 1.91037382e-42 5.51477350e-42 2.45248575e-09] [-1.60827426e-29 5.11954724e-42 2.27671988e-09] [-3.21654853e-29 2.78561274e-29 6.03333335e-09] [ 5.30666225e-42 1.53190125e-41 6.81254812e-09] [-9.22481162e-43 -2.66297340e-42 -1.18425613e-09] [ 7.18765142e-42 2.07489598e-41 9.22731067e-09] [ 8.04137132e-30 1.31826135e-41 5.86246794e-09] [ 4.64565648e-42 1.34108534e-41 5.96396695e-09] [-4.44109329e-42 -1.28203304e-41 -5.70135432e-09] [-1.20620570e-29 -6.27320691e-42 -2.78977318e-09] [-1.20620570e-29 -1.36482870e-41 -6.06955952e-09] [ 1.20620570e-29 7.46553437e-42 3.32001547e-09] [-6.53582020e-42 -1.88672854e-41 -8.39050754e-09] [-3.21654853e-29 2.78561274e-29 -4.81961263e-09] [-2.26121164e-42 -6.52755493e-42 -2.90288177e-09] [-2.27883535e-42 -6.57843019e-42 -2.92550661e-09] [-1.42185372e-42 -4.10453762e-42 -1.82533699e-09] [ 5.71898333e-42 1.65092808e-41 7.34187467e-09] [ 5.12244403e-42 1.47872203e-41 6.57605379e-09] [ 3.67687668e-42 1.06142274e-41 4.72027390e-09]] stress = [-2.13229924e-11 -2.13229924e-11 -2.85719046e-11 1.25659525e-38 4.35297363e-39 -4.05079158e-27] energy per atom = -3.0800041305458947 =============================================== 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