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 14:18:30 -147.756624 0.202788 BFGS: 1 14:18:30 -147.758442 0.198557 BFGS: 2 14:18:30 -147.779507 0.195778 BFGS: 3 14:18:30 -147.793780 0.239346 BFGS: 4 14:18:31 -147.807830 0.258579 BFGS: 5 14:18:31 -147.821494 0.228769 BFGS: 6 14:18:32 -147.832722 0.158239 BFGS: 7 14:18:33 -147.838334 0.075987 BFGS: 8 14:18:34 -147.838986 0.063966 BFGS: 9 14:18:34 -147.839635 0.036044 BFGS: 10 14:18:34 -147.839863 0.032244 BFGS: 11 14:18:34 -147.840066 0.021144 BFGS: 12 14:18:35 -147.840132 0.012995 BFGS: 13 14:18:35 -147.840153 0.007005 BFGS: 14 14:18:35 -147.840160 0.004537 BFGS: 15 14:18:35 -147.840163 0.003235 BFGS: 16 14:18:35 -147.840165 0.002520 BFGS: 17 14:18:35 -147.840168 0.002270 BFGS: 18 14:18:35 -147.840169 0.002044 BFGS: 19 14:18:35 -147.840170 0.001967 BFGS: 20 14:18:36 -147.840170 0.001988 BFGS: 21 14:18:36 -147.840171 0.002054 BFGS: 22 14:18:36 -147.840172 0.002123 BFGS: 23 14:18:36 -147.840173 0.002132 BFGS: 24 14:18:36 -147.840173 0.002058 BFGS: 25 14:18:36 -147.840174 0.001939 BFGS: 26 14:18:36 -147.840175 0.001936 BFGS: 27 14:18:37 -147.840176 0.002309 BFGS: 28 14:18:37 -147.840178 0.003313 BFGS: 29 14:18:37 -147.840180 0.004667 BFGS: 30 14:18:38 -147.840184 0.004972 BFGS: 31 14:18:39 -147.840188 0.003542 BFGS: 32 14:18:40 -147.840190 0.002348 BFGS: 33 14:18:40 -147.840192 0.002416 BFGS: 34 14:18:40 -147.840193 0.002172 BFGS: 35 14:18:40 -147.840195 0.002134 BFGS: 36 14:18:40 -147.840196 0.001758 BFGS: 37 14:18:40 -147.840197 0.001367 BFGS: 38 14:18:40 -147.840197 0.000929 BFGS: 39 14:18:41 -147.840197 0.000739 BFGS: 40 14:18:41 -147.840198 0.000900 BFGS: 41 14:18:41 -147.840198 0.001068 BFGS: 42 14:18:41 -147.840198 0.000814 BFGS: 43 14:18:41 -147.840198 0.000569 BFGS: 44 14:18:42 -147.840198 0.000548 BFGS: 45 14:18:42 -147.840198 0.000404 BFGS: 46 14:18:42 -147.840198 0.000389 BFGS: 47 14:18:43 -147.840198 0.000292 BFGS: 48 14:18:43 -147.840198 0.000196 BFGS: 49 14:18:43 -147.840198 0.000184 BFGS: 50 14:18:43 -147.840198 0.000154 BFGS: 51 14:18:43 -147.840198 0.000164 BFGS: 52 14:18:44 -147.840198 0.000143 BFGS: 53 14:18:44 -147.840198 0.000150 BFGS: 54 14:18:44 -147.840198 0.000125 BFGS: 55 14:18:44 -147.840198 0.000096 BFGS: 56 14:18:45 -147.840198 0.000086 BFGS: 57 14:18:45 -147.840198 0.000094 BFGS: 58 14:18:45 -147.840198 0.000078 BFGS: 59 14:18:45 -147.840198 0.000069 BFGS: 60 14:18:45 -147.840198 0.000046 BFGS: 61 14:18:46 -147.840198 0.000059 BFGS: 62 14:18:46 -147.840198 0.000064 BFGS: 63 14:18:46 -147.840198 0.000056 BFGS: 64 14:18:46 -147.840198 0.000052 BFGS: 65 14:18:46 -147.840198 0.000038 BFGS: 66 14:18:46 -147.840198 0.000045 BFGS: 67 14:18:46 -147.840198 0.000042 BFGS: 68 14:18:47 -147.840198 0.000040 BFGS: 69 14:18:47 -147.840198 0.000041 BFGS: 70 14:18:47 -147.840198 0.000038 BFGS: 71 14:18:47 -147.840198 0.000027 BFGS: 72 14:18:47 -147.840198 0.000015 BFGS: 73 14:18:47 -147.840198 0.000010 BFGS: 74 14:18:47 -147.840198 0.000013 BFGS: 75 14:18:47 -147.840198 0.000016 BFGS: 76 14:18:47 -147.840198 0.000021 BFGS: 77 14:18:47 -147.840198 0.000027 BFGS: 78 14:18:47 -147.840198 0.000027 BFGS: 79 14:18:47 -147.840198 0.000018 BFGS: 80 14:18:47 -147.840198 0.000008 BFGS: 81 14:18:47 -147.840198 0.000004 BFGS: 82 14:18:47 -147.840198 0.000002 BFGS: 83 14:18:47 -147.840198 0.000002 BFGS: 84 14:18:48 -147.840198 0.000001 BFGS: 85 14:18:48 -147.840198 0.000001 BFGS: 86 14:18:48 -147.840198 0.000001 BFGS: 87 14:18:48 -147.840198 0.000000 BFGS: 88 14:18:48 -147.840198 0.000000 BFGS: 89 14:18:48 -147.840198 0.000000 BFGS: 90 14:18:48 -147.840198 0.000000 BFGS: 91 14:18:48 -147.840198 0.000000 BFGS: 92 14:18:48 -147.840198 0.000000 BFGS: 93 14:18:48 -147.840198 0.000000 BFGS: 94 14:18:48 -147.840198 0.000000 BFGS: 95 14:18:48 -147.840198 0.000000 BFGS: 96 14:18:48 -147.840198 0.000000 BFGS: 97 14:18:48 -147.840198 0.000000 BFGS: 98 14:18:48 -147.840198 0.000000 BFGS: 99 14:18:48 -147.840198 0.000000 BFGS: 100 14:18:48 -147.840198 0.000000 BFGS: 101 14:18:48 -147.840198 0.000000 BFGS: 102 14:18:48 -147.840198 0.000000 BFGS: 103 14:18:48 -147.840198 0.000000 BFGS: 104 14:18:48 -147.840198 0.000000 BFGS: 105 14:18:48 -147.840198 0.000000 BFGS: 106 14:18:48 -147.840198 0.000000 BFGS: 107 14:18:48 -147.840198 0.000000 BFGS: 108 14:18:49 -147.840198 0.000000 BFGS: 109 14:18:49 -147.840198 0.000000 BFGS: 110 14:18:49 -147.840198 0.000000 BFGS: 111 14:18:49 -147.840198 0.000000 BFGS: 112 14:18:49 -147.840198 0.000000 BFGS: 113 14:18:49 -147.840198 0.000000 BFGS: 114 14:18:49 -147.840198 0.000000 BFGS: 115 14:18:49 -147.840198 0.000000 BFGS: 116 14:18:49 -147.840198 0.000000 BFGS: 117 14:18:49 -147.840198 0.000000 BFGS: 118 14:18:49 -147.840198 0.000000 BFGS: 119 14:18:49 -147.840198 0.000000 BFGS: 120 14:18:49 -147.840198 0.000000 BFGS: 121 14:18:49 -147.840198 0.000000 BFGS: 122 14:18:49 -147.840198 0.000000 BFGS: 123 14:18:49 -147.840198 0.000000 BFGS: 124 14:18:49 -147.840198 0.000000 BFGS: 125 14:18:49 -147.840198 0.000000 BFGS: 126 14:18:49 -147.840198 0.000000 BFGS: 127 14:18:49 -147.840198 0.000000 BFGS: 128 14:18:49 -147.840198 0.000000 BFGS: 129 14:18:49 -147.840198 0.000000 BFGS: 130 14:18:50 -147.840198 0.000000 BFGS: 131 14:18:50 -147.840198 0.000000 BFGS: 132 14:18:50 -147.840198 0.000000 BFGS: 133 14:18:50 -147.840198 0.000000 BFGS: 134 14:18:50 -147.840198 0.000000 BFGS: 135 14:18:50 -147.840198 0.000000 BFGS: 136 14:18:50 -147.840198 0.000000 BFGS: 137 14:18:50 -147.840198 0.000000 BFGS: 138 14:18:50 -147.840198 0.000000 BFGS: 139 14:18:50 -147.840198 0.000000 BFGS: 140 14:18:50 -147.840198 0.000000 BFGS: 141 14:18:50 -147.840198 0.000000 BFGS: 142 14:18:50 -147.840198 0.000000 BFGS: 143 14:18:50 -147.840198 0.000000 BFGS: 144 14:18:50 -147.840198 0.000000 BFGS: 145 14:18:50 -147.840198 0.000000 BFGS: 146 14:18:50 -147.840198 0.000000 BFGS: 147 14:18:50 -147.840198 0.000000 BFGS: 148 14:18:50 -147.840198 0.000000 BFGS: 149 14:18:50 -147.840198 0.000000 BFGS: 150 14:18:50 -147.840198 0.000000 BFGS: 151 14:18:50 -147.840198 0.000000 BFGS: 152 14:18:50 -147.840198 0.000000 BFGS: 153 14:18:50 -147.840198 0.000000 BFGS: 154 14:18:50 -147.840198 0.000000 BFGS: 155 14:18:51 -147.840198 0.000000 BFGS: 156 14:18:51 -147.840198 0.000000 BFGS: 157 14:18:51 -147.840198 0.000000 BFGS: 158 14:18:51 -147.840198 0.000000 BFGS: 159 14:18:51 -147.840198 0.000000 BFGS: 160 14:18:51 -147.840198 0.000000 BFGS: 161 14:18:51 -147.840198 0.000000 BFGS: 162 14:18:51 -147.840198 0.000000 BFGS: 163 14:18:51 -147.840198 0.000000 BFGS: 164 14:18:51 -147.840198 0.000000 BFGS: 165 14:18:51 -147.840198 0.000000 BFGS: 166 14:18:51 -147.840198 0.000000 BFGS: 167 14:18:51 -147.840198 0.000000 BFGS: 168 14:18:51 -147.840198 0.000000 BFGS: 169 14:18:51 -147.840198 0.000000 BFGS: 170 14:18:51 -147.840198 0.000000 BFGS: 171 14:18:51 -147.840198 0.000000 BFGS: 172 14:18:51 -147.840198 0.000000 BFGS: 173 14:18:51 -147.840198 0.000000 BFGS: 174 14:18:51 -147.840198 0.000000 BFGS: 175 14:18:52 -147.840198 0.000000 BFGS: 176 14:18:52 -147.840198 0.000000 BFGS: 177 14:18:52 -147.840198 0.000000 BFGS: 178 14:18:52 -147.840198 0.000000 BFGS: 179 14:18:52 -147.840198 0.000000 BFGS: 180 14:18:52 -147.840198 0.000000 BFGS: 181 14:18:52 -147.840198 0.000000 BFGS: 182 14:18:52 -147.840198 0.000000 BFGS: 183 14:18:52 -147.840198 0.000000 BFGS: 184 14:18:52 -147.840198 0.000000 BFGS: 185 14:18:52 -147.840198 0.000000 BFGS: 186 14:18:52 -147.840198 0.000000 BFGS: 187 14:18:52 -147.840198 0.000000 BFGS: 188 14:18:52 -147.840198 0.000000 BFGS: 189 14:18:52 -147.840198 0.000000 BFGS: 190 14:18:52 -147.840198 0.000000 BFGS: 191 14:18:52 -147.840198 0.000000 BFGS: 192 14:18:52 -147.840198 0.000000 BFGS: 193 14:18:53 -147.840198 0.000000 BFGS: 194 14:18:53 -147.840198 0.000000 BFGS: 195 14:18:53 -147.840198 0.000000 BFGS: 196 14:18:53 -147.840198 0.000000 BFGS: 197 14:18:53 -147.840198 0.000000 BFGS: 198 14:18:53 -147.840198 0.000000 BFGS: 199 14:18:53 -147.840198 0.000000 BFGS: 200 14:18:53 -147.840198 0.000000 BFGS: 201 14:18:53 -147.840198 0.000000 BFGS: 202 14:18:53 -147.840198 0.000000 BFGS: 203 14:18:53 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0.000000 BFGS: 1855 14:20:37 -147.840198 0.000000 BFGS: 1856 14:20:37 -147.840198 0.000000 BFGS: 1857 14:20:37 -147.840198 0.000000 BFGS: 1858 14:20:37 -147.840198 0.000000 BFGS: 1859 14:20:37 -147.840198 0.000000 BFGS: 1860 14:20:37 -147.840198 0.000000 BFGS: 1861 14:20:37 -147.840198 0.000000 BFGS: 1862 14:20:37 -147.840198 0.000000 BFGS: 1863 14:20:37 -147.840198 0.000000 BFGS: 1864 14:20:37 -147.840198 0.000000 BFGS: 1865 14:20:38 -147.840198 0.000000 BFGS: 1866 14:20:38 -147.840198 0.000000 BFGS: 1867 14:20:38 -147.840198 0.000000 BFGS: 1868 14:20:38 -147.840198 0.000000 BFGS: 1869 14:20:38 -147.840198 0.000000 BFGS: 1870 14:20:38 -147.840198 0.000000 BFGS: 1871 14:20:38 -147.840198 0.000000 BFGS: 1872 14:20:38 -147.840198 0.000000 BFGS: 1873 14:20:38 -147.840198 0.000000 BFGS: 1874 14:20:38 -147.840198 0.000000 BFGS: 1875 14:20:38 -147.840198 0.000000 BFGS: 1876 14:20:38 -147.840198 0.000000 BFGS: 1877 14:20:38 -147.840198 0.000000 BFGS: 1878 14:20:38 -147.840198 0.000000 BFGS: 1879 14:20:38 -147.840198 0.000000 BFGS: 1880 14:20:38 -147.840198 0.000000 BFGS: 1881 14:20:38 -147.840198 0.000000 BFGS: 1882 14:20:38 -147.840198 0.000000 BFGS: 1883 14:20:38 -147.840198 0.000000 BFGS: 1884 14:20:38 -147.840198 0.000000 BFGS: 1885 14:20:38 -147.840198 0.000000 BFGS: 1886 14:20:38 -147.840198 0.000000 BFGS: 1887 14:20:39 -147.840198 0.000000 BFGS: 1888 14:20:39 -147.840198 0.000000 BFGS: 1889 14:20:39 -147.840198 0.000000 BFGS: 1890 14:20:39 -147.840198 0.000000 BFGS: 1891 14:20:39 -147.840198 0.000000 BFGS: 1892 14:20:39 -147.840198 0.000000 BFGS: 1893 14:20:39 -147.840198 0.000000 BFGS: 1894 14:20:39 -147.840198 0.000000 BFGS: 1895 14:20:39 -147.840198 0.000000 BFGS: 1896 14:20:39 -147.840198 0.000000 BFGS: 1897 14:20:39 -147.840198 0.000000 BFGS: 1898 14:20:39 -147.840198 0.000000 BFGS: 1899 14:20:39 -147.840198 0.000000 BFGS: 1900 14:20:39 -147.840198 0.000000 BFGS: 1901 14:20:39 -147.840198 0.000000 BFGS: 1902 14:20:39 -147.840198 0.000000 BFGS: 1903 14:20:39 -147.840198 0.000000 BFGS: 1904 14:20:39 -147.840198 0.000000 BFGS: 1905 14:20:40 -147.840198 0.000000 BFGS: 1906 14:20:40 -147.840198 0.000000 BFGS: 1907 14:20:40 -147.840198 0.000000 BFGS: 1908 14:20:40 -147.840198 0.000000 BFGS: 1909 14:20:40 -147.840198 0.000000 BFGS: 1910 14:20:40 -147.840198 0.000000 BFGS: 1911 14:20:40 -147.840198 0.000000 BFGS: 1912 14:20:40 -147.840198 0.000000 BFGS: 1913 14:20:40 -147.840198 0.000000 BFGS: 1914 14:20:40 -147.840198 0.000000 BFGS: 1915 14:20:40 -147.840198 0.000000 BFGS: 1916 14:20:40 -147.840198 0.000000 BFGS: 1917 14:20:40 -147.840198 0.000000 BFGS: 1918 14:20:41 -147.840198 0.000000 BFGS: 1919 14:20:41 -147.840198 0.000000 BFGS: 1920 14:20:41 -147.840198 0.000000 BFGS: 1921 14:20:41 -147.840198 0.000000 BFGS: 1922 14:20:41 -147.840198 0.000000 BFGS: 1923 14:20:41 -147.840198 0.000000 BFGS: 1924 14:20:41 -147.840198 0.000000 BFGS: 1925 14:20:41 -147.840198 0.000000 BFGS: 1926 14:20:41 -147.840198 0.000000 BFGS: 1927 14:20:41 -147.840198 0.000000 BFGS: 1928 14:20:41 -147.840198 0.000000 BFGS: 1929 14:20:41 -147.840198 0.000000 BFGS: 1930 14:20:42 -147.840198 0.000000 BFGS: 1931 14:20:42 -147.840198 0.000000 BFGS: 1932 14:20:42 -147.840198 0.000000 BFGS: 1933 14:20:42 -147.840198 0.000000 BFGS: 1934 14:20:42 -147.840198 0.000000 BFGS: 1935 14:20:42 -147.840198 0.000000 BFGS: 1936 14:20:42 -147.840198 0.000000 BFGS: 1937 14:20:42 -147.840198 0.000000 BFGS: 1938 14:20:42 -147.840198 0.000000 BFGS: 1939 14:20:42 -147.840198 0.000000 BFGS: 1940 14:20:42 -147.840198 0.000000 BFGS: 1941 14:20:42 -147.840198 0.000000 BFGS: 1942 14:20:42 -147.840198 0.000000 BFGS: 1943 14:20:42 -147.840198 0.000000 BFGS: 1944 14:20:43 -147.840198 0.000000 BFGS: 1945 14:20:43 -147.840198 0.000000 BFGS: 1946 14:20:43 -147.840198 0.000000 BFGS: 1947 14:20:43 -147.840198 0.000000 BFGS: 1948 14:20:43 -147.840198 0.000000 BFGS: 1949 14:20:43 -147.840198 0.000000 BFGS: 1950 14:20:43 -147.840198 0.000000 BFGS: 1951 14:20:43 -147.840198 0.000000 BFGS: 1952 14:20:43 -147.840198 0.000000 BFGS: 1953 14:20:43 -147.840198 0.000000 BFGS: 1954 14:20:43 -147.840198 0.000000 BFGS: 1955 14:20:43 -147.840198 0.000000 BFGS: 1956 14:20:43 -147.840198 0.000000 BFGS: 1957 14:20:43 -147.840198 0.000000 BFGS: 1958 14:20:43 -147.840198 0.000000 BFGS: 1959 14:20:43 -147.840198 0.000000 BFGS: 1960 14:20:43 -147.840198 0.000000 BFGS: 1961 14:20:44 -147.840198 0.000000 BFGS: 1962 14:20:44 -147.840198 0.000000 BFGS: 1963 14:20:44 -147.840198 0.000000 BFGS: 1964 14:20:44 -147.840198 0.000000 BFGS: 1965 14:20:44 -147.840198 0.000000 BFGS: 1966 14:20:44 -147.840198 0.000000 BFGS: 1967 14:20:44 -147.840198 0.000000 BFGS: 1968 14:20:44 -147.840198 0.000000 BFGS: 1969 14:20:44 -147.840198 0.000000 BFGS: 1970 14:20:44 -147.840198 0.000000 BFGS: 1971 14:20:44 -147.840198 0.000000 BFGS: 1972 14:20:44 -147.840198 0.000000 BFGS: 1973 14:20:44 -147.840198 0.000000 BFGS: 1974 14:20:44 -147.840198 0.000000 BFGS: 1975 14:20:44 -147.840198 0.000000 BFGS: 1976 14:20:44 -147.840198 0.000000 BFGS: 1977 14:20:44 -147.840198 0.000000 BFGS: 1978 14:20:44 -147.840198 0.000000 BFGS: 1979 14:20:44 -147.840198 0.000000 BFGS: 1980 14:20:44 -147.840198 0.000000 BFGS: 1981 14:20:44 -147.840198 0.000000 BFGS: 1982 14:20:44 -147.840198 0.000000 BFGS: 1983 14:20:44 -147.840198 0.000000 BFGS: 1984 14:20:44 -147.840198 0.000000 BFGS: 1985 14:20:45 -147.840198 0.000000 BFGS: 1986 14:20:45 -147.840198 0.000000 BFGS: 1987 14:20:45 -147.840198 0.000000 BFGS: 1988 14:20:45 -147.840198 0.000000 BFGS: 1989 14:20:45 -147.840198 0.000000 BFGS: 1990 14:20:45 -147.840198 0.000000 BFGS: 1991 14:20:45 -147.840198 0.000000 BFGS: 1992 14:20:45 -147.840198 0.000000 BFGS: 1993 14:20:45 -147.840198 0.000000 BFGS: 1994 14:20:45 -147.840198 0.000000 BFGS: 1995 14:20:45 -147.840198 0.000000 BFGS: 1996 14:20:45 -147.840198 0.000000 BFGS: 1997 14:20:45 -147.840198 0.000000 BFGS: 1998 14:20:45 -147.840198 0.000000 BFGS: 1999 14:20:45 -147.840198 0.000000 BFGS: 2000 14:20:45 -147.840198 0.000000 BFGS: 2001 14:20:45 -147.840198 0.000000 BFGS: 2002 14:20:45 -147.840198 0.000000 BFGS: 2003 14:20:45 -147.840198 0.000000 BFGS: 2004 14:20:45 -147.840198 0.000000 BFGS: 2005 14:20:45 -147.840198 0.000000 BFGS: 2006 14:20:45 -147.840198 0.000000 BFGS: 2007 14:20:46 -147.840198 0.000000 BFGS: 2008 14:20:46 -147.840198 0.000000 BFGS: 2009 14:20:46 -147.840198 0.000000 BFGS: 2010 14:20:46 -147.840198 0.000000 BFGS: 2011 14:20:46 -147.840198 0.000000 BFGS: 2012 14:20:46 -147.840198 0.000000 BFGS: 2013 14:20:46 -147.840198 0.000000 BFGS: 2014 14:20:46 -147.840198 0.000000 BFGS: 2015 14:20:46 -147.840198 0.000000 BFGS: 2016 14:20:46 -147.840198 0.000000 BFGS: 2017 14:20:46 -147.840198 0.000000 BFGS: 2018 14:20:46 -147.840198 0.000000 BFGS: 2019 14:20:46 -147.840198 0.000000 BFGS: 2020 14:20:46 -147.840198 0.000000 BFGS: 2021 14:20:46 -147.840198 0.000000 BFGS: 2022 14:20:46 -147.840198 0.000000 BFGS: 2023 14:20:46 -147.840198 0.000000 BFGS: 2024 14:20:46 -147.840198 0.000000 BFGS: 2025 14:20:47 -147.840198 0.000000 BFGS: 2026 14:20:47 -147.840198 0.000000 BFGS: 2027 14:20:47 -147.840198 0.000000 BFGS: 2028 14:20:47 -147.840198 0.000000 BFGS: 2029 14:20:47 -147.840198 0.000000 BFGS: 2030 14:20:47 -147.840198 0.000000 BFGS: 2031 14:20:47 -147.840198 0.000000 BFGS: 2032 14:20:47 -147.840198 0.000000 BFGS: 2033 14:20:47 -147.840198 0.000000 BFGS: 2034 14:20:47 -147.840198 0.000000 BFGS: 2035 14:20:47 -147.840198 0.000000 BFGS: 2036 14:20:47 -147.840198 0.000000 BFGS: 2037 14:20:47 -147.840198 0.000000 BFGS: 2038 14:20:47 -147.840198 0.000000 Minimization converged after 2038 steps. Maximum force component: 9.932762355668867e-09 eV/Angstrom Maximum stress component: 2.919592076916132e-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 7.29166514e-02] [0.00000000e+00 0.00000000e+00 1.97916652e-01] [0.00000000e+00 0.00000000e+00 3.64583319e-01] [0.00000000e+00 7.44661452e-33 4.89583318e-01] [5.36048803e-32 7.81894525e-32 9.89583318e-01] [0.00000000e+00 0.00000000e+00 9.06249984e-01] [0.00000000e+00 0.00000000e+00 6.14583317e-01] [0.00000000e+00 5.95729162e-32 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 0.00000000e+00 8.74999984e-01] [0.00000000e+00 0.00000000e+00 7.08333317e-01] [0.00000000e+00 0.00000000e+00 5.83333317e-01] [0.00000000e+00 0.00000000e+00 4.58333318e-01] [0.00000000e+00 0.00000000e+00 3.33333319e-01] [0.00000000e+00 0.00000000e+00 1.66666652e-01] [0.00000000e+00 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([[3.822618442578018, -4.040420364425143e-18, -1.2612516933175146e-18], [-1.911309221289009, 3.3104846802471215, -2.5225033866350296e-18], [-2.4715876609171113e-17, -7.134859006780514e-17, 74.90771732280858]]) forces = [[-5.60889031e-28 -1.61914717e-27 1.69991612e-09] [ 1.52347685e-27 4.39789885e-27 -4.61728205e-09] [ 2.61734604e-27 7.55562720e-27 -7.93252938e-09] [ 9.86776201e-28 2.84857753e-27 -2.99067494e-09] [-4.48002299e-28 -1.29327124e-27 1.35778432e-09] [-1.77174151e-27 -5.11457720e-27 5.36971092e-09] [-1.94479733e-27 -5.61414632e-27 5.89420036e-09] [-3.18076775e-27 -9.18208559e-27 9.64012143e-09] [-2.42507073e-27 -6.80558331e-27 7.20356195e-09] [ 4.35636548e-28 1.25757439e-27 -1.32030678e-09] [ 2.49750978e-27 7.20968972e-27 -7.56933527e-09] [ 2.05842657e-27 5.94216566e-27 -6.23858250e-09] [ 8.44656342e-28 2.40349267e-27 -2.52338763e-09] [ 1.02476093e-28 2.95822999e-28 -3.10579727e-10] [-2.78588995e-27 -8.04217157e-27 8.44334434e-09] [-3.18819409e-27 -9.00853068e-27 9.51640035e-09] [-1.59731488e-27 -4.61105088e-27 4.84106687e-09] [-1.30872700e-27 -3.77796943e-27 3.96642829e-09] [ 1.37914717e-27 4.00446839e-27 -4.20422584e-09] [ 2.88366795e-27 8.56585211e-27 -8.93465660e-09] [-2.33521788e-27 -6.74119335e-27 7.07746860e-09] [ 1.68441935e-27 4.86249982e-27 -5.10505900e-09] [ 1.23412901e-27 3.56262357e-27 -3.74034020e-09] [-9.17142166e-28 -2.42935505e-27 2.60903150e-09] [-2.00042875e-27 -5.77474038e-27 6.06280545e-09] [-9.38508259e-28 -2.70923998e-27 2.84438673e-09] [-2.68161133e-27 -7.74114512e-27 8.12730160e-09] [-4.84418943e-28 -1.39839704e-27 1.46815417e-09] [ 1.25364534e-27 3.61896237e-27 -3.79948938e-09] [ 3.27732492e-27 9.46082213e-27 -9.93276236e-09] [ 1.49002586e-27 4.30133417e-27 -4.51590037e-09] [ 1.11277154e-27 3.21229473e-27 -3.37253568e-09] [ 7.01794928e-28 2.02590745e-27 -2.12696709e-09] [-3.10463637e-27 -9.00874010e-27 9.45812883e-09] [ 2.33137188e-27 6.51188459e-27 -6.89521247e-09] [-2.62609811e-27 -7.58089226e-27 7.95905475e-09] [ 3.03738205e-27 8.52674694e-27 -9.01058349e-09] [-1.64788505e-27 -4.75703440e-27 4.99433258e-09] [ 1.85575786e-27 5.35711151e-27 -5.62434372e-09] [-3.91852928e-28 -9.12975636e-28 1.01700957e-09] [ 4.37807750e-28 1.26384211e-27 -1.32688716e-09] [ 9.69549096e-28 2.77563372e-27 -2.91409243e-09] [-1.50909259e-27 -4.33316162e-27 4.54931549e-09] [ 1.82466242e-27 5.07235381e-27 -5.38387265e-09] [ 2.82524567e-27 8.15578173e-27 -8.56262180e-09] [-1.51600874e-27 -4.59454660e-27 4.76524791e-09] [ 7.86223766e-28 2.26963251e-27 -2.38285004e-09] [-8.15080170e-28 -2.35293378e-27 2.47030667e-09]] stress = [ 2.91959208e-11 2.91959208e-11 -1.70114391e-12 -3.16880197e-25 -1.09770521e-25 -1.72232021e-26] energy per atom = -3.0800041305458907 =============================================== ==== 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 14:20:57 -147.753945 0.202415 BFGS: 1 14:20:57 -147.755700 0.199776 BFGS: 2 14:20:57 -147.781629 0.167882 BFGS: 3 14:20:57 -147.801359 0.180972 BFGS: 4 14:20:57 -147.816511 0.214534 BFGS: 5 14:20:57 -147.827749 0.212322 BFGS: 6 14:20:57 -147.835229 0.176314 BFGS: 7 14:20:57 -147.838742 0.101153 BFGS: 8 14:20:57 -147.839305 0.065196 BFGS: 9 14:20:57 -147.839830 0.030650 BFGS: 10 14:20:57 -147.839952 0.034161 BFGS: 11 14:20:57 -147.840075 0.027724 BFGS: 12 14:20:57 -147.840148 0.014870 BFGS: 13 14:20:57 -147.840177 0.007996 BFGS: 14 14:20:57 -147.840182 0.005962 BFGS: 15 14:20:57 -147.840185 0.003630 BFGS: 16 14:20:57 -147.840188 0.002873 BFGS: 17 14:20:57 -147.840189 0.003057 BFGS: 18 14:20:58 -147.840190 0.002080 BFGS: 19 14:20:58 -147.840191 0.000985 BFGS: 20 14:20:58 -147.840191 0.000988 BFGS: 21 14:20:58 -147.840191 0.000968 BFGS: 22 14:20:58 -147.840191 0.001097 BFGS: 23 14:20:58 -147.840191 0.001117 BFGS: 24 14:20:58 -147.840192 0.001140 BFGS: 25 14:20:58 -147.840192 0.001085 BFGS: 26 14:20:58 -147.840192 0.000991 BFGS: 27 14:20:58 -147.840192 0.000873 BFGS: 28 14:20:58 -147.840192 0.001435 BFGS: 29 14:20:58 -147.840193 0.002075 BFGS: 30 14:20:58 -147.840193 0.002282 BFGS: 31 14:20:58 -147.840194 0.001736 BFGS: 32 14:20:58 -147.840195 0.001754 BFGS: 33 14:20:58 -147.840195 0.001659 BFGS: 34 14:20:58 -147.840196 0.001532 BFGS: 35 14:20:58 -147.840197 0.001881 BFGS: 36 14:20:58 -147.840197 0.001476 BFGS: 37 14:20:58 -147.840198 0.000989 BFGS: 38 14:20:58 -147.840198 0.000990 BFGS: 39 14:20:58 -147.840198 0.000847 BFGS: 40 14:20:58 -147.840198 0.000744 BFGS: 41 14:20:58 -147.840198 0.000603 BFGS: 42 14:20:58 -147.840198 0.000401 BFGS: 43 14:20:58 -147.840198 0.000300 BFGS: 44 14:20:58 -147.840198 0.000276 BFGS: 45 14:20:58 -147.840198 0.000226 BFGS: 46 14:20:58 -147.840198 0.000171 BFGS: 47 14:20:58 -147.840198 0.000153 BFGS: 48 14:20:58 -147.840198 0.000105 BFGS: 49 14:20:59 -147.840198 0.000084 BFGS: 50 14:20:59 -147.840198 0.000080 BFGS: 51 14:20:59 -147.840198 0.000067 BFGS: 52 14:20:59 -147.840198 0.000072 BFGS: 53 14:20:59 -147.840198 0.000061 BFGS: 54 14:20:59 -147.840198 0.000044 BFGS: 55 14:20:59 -147.840198 0.000043 BFGS: 56 14:20:59 -147.840198 0.000043 BFGS: 57 14:20:59 -147.840198 0.000046 BFGS: 58 14:20:59 -147.840198 0.000060 BFGS: 59 14:20:59 -147.840198 0.000079 BFGS: 60 14:20:59 -147.840198 0.000090 BFGS: 61 14:20:59 -147.840198 0.000065 BFGS: 62 14:20:59 -147.840198 0.000028 BFGS: 63 14:20:59 -147.840198 0.000017 BFGS: 64 14:20:59 -147.840198 0.000014 BFGS: 65 14:20:59 -147.840198 0.000010 BFGS: 66 14:20:59 -147.840198 0.000014 BFGS: 67 14:20:59 -147.840198 0.000021 BFGS: 68 14:20:59 -147.840198 0.000024 BFGS: 69 14:20:59 -147.840198 0.000017 BFGS: 70 14:20:59 -147.840198 0.000009 BFGS: 71 14:20:59 -147.840198 0.000004 BFGS: 72 14:20:59 -147.840198 0.000003 BFGS: 73 14:20:59 -147.840198 0.000004 BFGS: 74 14:20:59 -147.840198 0.000005 BFGS: 75 14:20:59 -147.840198 0.000006 BFGS: 76 14:20:59 -147.840198 0.000005 BFGS: 77 14:20:59 -147.840198 0.000004 BFGS: 78 14:20:59 -147.840198 0.000002 BFGS: 79 14:20:59 -147.840198 0.000003 BFGS: 80 14:20:59 -147.840198 0.000003 BFGS: 81 14:20:59 -147.840198 0.000003 BFGS: 82 14:20:59 -147.840198 0.000002 BFGS: 83 14:21:00 -147.840198 0.000001 BFGS: 84 14:21:00 -147.840198 0.000001 BFGS: 85 14:21:00 -147.840198 0.000001 BFGS: 86 14:21:00 -147.840198 0.000001 BFGS: 87 14:21:00 -147.840198 0.000001 BFGS: 88 14:21:00 -147.840198 0.000001 BFGS: 89 14:21:00 -147.840198 0.000001 BFGS: 90 14:21:00 -147.840198 0.000001 BFGS: 91 14:21:00 -147.840198 0.000001 BFGS: 92 14:21:00 -147.840198 0.000001 BFGS: 93 14:21:00 -147.840198 0.000001 BFGS: 94 14:21:00 -147.840198 0.000001 BFGS: 95 14:21:00 -147.840198 0.000001 BFGS: 96 14:21:00 -147.840198 0.000001 BFGS: 97 14:21:00 -147.840198 0.000001 BFGS: 98 14:21:00 -147.840198 0.000001 BFGS: 99 14:21:00 -147.840198 0.000001 BFGS: 100 14:21:00 -147.840198 0.000001 BFGS: 101 14:21:00 -147.840198 0.000001 BFGS: 102 14:21:00 -147.840198 0.000001 BFGS: 103 14:21:00 -147.840198 0.000001 BFGS: 104 14:21:00 -147.840198 0.000001 BFGS: 105 14:21:00 -147.840198 0.000001 BFGS: 106 14:21:00 -147.840198 0.000001 BFGS: 107 14:21:00 -147.840198 0.000001 BFGS: 108 14:21:00 -147.840198 0.000001 BFGS: 109 14:21:00 -147.840198 0.000001 BFGS: 110 14:21:00 -147.840198 0.000001 BFGS: 111 14:21:00 -147.840198 0.000001 BFGS: 112 14:21:00 -147.840198 0.000001 BFGS: 113 14:21:01 -147.840198 0.000001 BFGS: 114 14:21:01 -147.840198 0.000001 BFGS: 115 14:21:01 -147.840198 0.000001 BFGS: 116 14:21:01 -147.840198 0.000001 BFGS: 117 14:21:01 -147.840198 0.000001 BFGS: 118 14:21:01 -147.840198 0.000001 BFGS: 119 14:21:01 -147.840198 0.000001 BFGS: 120 14:21:01 -147.840198 0.000001 BFGS: 121 14:21:01 -147.840198 0.000001 BFGS: 122 14:21:01 -147.840198 0.000001 BFGS: 123 14:21:01 -147.840198 0.000001 BFGS: 124 14:21:01 -147.840198 0.000001 BFGS: 125 14:21:01 -147.840198 0.000001 BFGS: 126 14:21:01 -147.840198 0.000001 BFGS: 127 14:21:01 -147.840198 0.000001 BFGS: 128 14:21:01 -147.840198 0.000001 BFGS: 129 14:21:01 -147.840198 0.000001 BFGS: 130 14:21:01 -147.840198 0.000001 BFGS: 131 14:21:01 -147.840198 0.000001 BFGS: 132 14:21:01 -147.840198 0.000001 BFGS: 133 14:21:01 -147.840198 0.000001 BFGS: 134 14:21:01 -147.840198 0.000001 BFGS: 135 14:21:01 -147.840198 0.000001 BFGS: 136 14:21:01 -147.840198 0.000001 BFGS: 137 14:21:01 -147.840198 0.000001 BFGS: 138 14:21:01 -147.840198 0.000001 BFGS: 139 14:21:01 -147.840198 0.000001 BFGS: 140 14:21:01 -147.840198 0.000001 BFGS: 141 14:21:02 -147.840198 0.000001 BFGS: 142 14:21:02 -147.840198 0.000001 BFGS: 143 14:21:02 -147.840198 0.000001 BFGS: 144 14:21:02 -147.840198 0.000001 BFGS: 145 14:21:02 -147.840198 0.000001 BFGS: 146 14:21:02 -147.840198 0.000001 BFGS: 147 14:21:02 -147.840198 0.000001 BFGS: 148 14:21:02 -147.840198 0.000001 BFGS: 149 14:21:02 -147.840198 0.000001 BFGS: 150 14:21:02 -147.840198 0.000001 BFGS: 151 14:21:02 -147.840198 0.000001 BFGS: 152 14:21:02 -147.840198 0.000001 BFGS: 153 14:21:02 -147.840198 0.000001 BFGS: 154 14:21:02 -147.840198 0.000001 BFGS: 155 14:21:02 -147.840198 0.000001 BFGS: 156 14:21:02 -147.840198 0.000001 BFGS: 157 14:21:02 -147.840198 0.000001 BFGS: 158 14:21:02 -147.840198 0.000001 BFGS: 159 14:21:02 -147.840198 0.000001 BFGS: 160 14:21:02 -147.840198 0.000001 BFGS: 161 14:21:02 -147.840198 0.000001 BFGS: 162 14:21:02 -147.840198 0.000001 BFGS: 163 14:21:02 -147.840198 0.000001 BFGS: 164 14:21:02 -147.840198 0.000001 BFGS: 165 14:21:02 -147.840198 0.000001 BFGS: 166 14:21:02 -147.840198 0.000001 BFGS: 167 14:21:03 -147.840198 0.000001 BFGS: 168 14:21:03 -147.840198 0.000001 BFGS: 169 14:21:03 -147.840198 0.000001 BFGS: 170 14:21:03 -147.840198 0.000001 BFGS: 171 14:21:03 -147.840198 0.000001 BFGS: 172 14:21:03 -147.840198 0.000001 BFGS: 173 14:21:03 -147.840198 0.000001 BFGS: 174 14:21:03 -147.840198 0.000001 BFGS: 175 14:21:03 -147.840198 0.000001 BFGS: 176 14:21:03 -147.840198 0.000001 BFGS: 177 14:21:03 -147.840198 0.000001 BFGS: 178 14:21:03 -147.840198 0.000001 BFGS: 179 14:21:03 -147.840198 0.000001 BFGS: 180 14:21:03 -147.840198 0.000001 BFGS: 181 14:21:03 -147.840198 0.000001 BFGS: 182 14:21:03 -147.840198 0.000001 BFGS: 183 14:21:03 -147.840198 0.000001 BFGS: 184 14:21:03 -147.840198 0.000001 BFGS: 185 14:21:03 -147.840198 0.000001 BFGS: 186 14:21:03 -147.840198 0.000001 BFGS: 187 14:21:03 -147.840198 0.000001 BFGS: 188 14:21:03 -147.840198 0.000001 BFGS: 189 14:21:03 -147.840198 0.000001 BFGS: 190 14:21:03 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Maximum force component: 9.935573530572839e-09 eV/Angstrom Maximum stress component: 1.054052435759244e-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 2.21932793e-39 4.06249979e-01] [0.00000000e+00 1.15513796e-35 7.81249978e-01] [0.00000000e+00 1.46881693e-36 9.06249978e-01] [5.29659819e-37 0.00000000e+00 6.56249978e-01] [0.00000000e+00 1.92088270e-35 5.31249979e-01] [0.00000000e+00 5.96725626e-36 2.81249979e-01] [0.00000000e+00 1.51763491e-36 1.56249979e-01] [1.64241966e-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] [4.93711454e-38 0.00000000e+00 6.24999978e-01] [0.00000000e+00 1.82681465e-36 4.99999979e-01] [0.00000000e+00 2.02087525e-36 3.74999979e-01] [1.48468342e-37 0.00000000e+00 2.49999979e-01] [5.74911700e-37 0.00000000e+00 1.24999979e-01] [7.41383454e-37 0.00000000e+00 7.49999978e-01] [0.00000000e+00 4.75875279e-38 9.99999979e-01] [0.00000000e+00 4.99692241e-37 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([[3.8226184426507324, 5.791292639813869e-19, 1.0669457765850512e-35], [-1.9113092213253662, 3.310484680310877, 2.1338905614015003e-35], [2.0908179871701568e-34, 6.035726752403285e-34, 74.90771731716616]]) forces = [[-5.62895992e-29 5.57122548e-29 -2.92744164e-09] [-5.62895992e-29 5.57122548e-29 1.82523393e-09] [ 7.10468663e-45 2.05096510e-44 2.54539544e-09] [ 4.82482279e-29 -5.57122548e-29 2.97328231e-09] [-4.82482279e-29 5.57122548e-29 -6.18215402e-10] [-5.62895992e-29 5.57122548e-29 -3.24625492e-09] [-4.82482279e-29 5.57122548e-29 -9.93557353e-09] [-4.82482279e-29 5.57122548e-29 -2.59324921e-09] [ 1.77747088e-46 5.13116330e-46 6.36814332e-11] [-1.60827426e-29 -8.98235386e-45 -1.11447243e-09] [ 1.54322515e-44 4.45494795e-44 5.52891136e-09] [ 2.07083781e-44 5.97804841e-44 7.41918876e-09] [ 1.73656452e-44 5.01307575e-44 6.22158816e-09] [-2.12823477e-44 -6.14374069e-44 -7.62482481e-09] [-9.81171821e-45 -2.83242494e-44 -3.51524341e-09] [-1.34417432e-45 -3.88033245e-45 -4.81577212e-10] [-9.98501487e-45 -2.88245183e-44 -3.57733038e-09] [-1.64283896e-44 -4.74251090e-44 -5.88579769e-09] [-1.38793990e-44 -4.00667395e-44 -4.97257103e-09] [ 1.23708855e-44 3.57119965e-44 4.43211605e-09] [-1.69033943e-44 -4.87963419e-44 -6.05597757e-09] [ 8.56181618e-45 2.47160601e-44 3.06744112e-09] [ 8.58508120e-45 2.47832210e-44 3.07577627e-09] [ 9.62798806e-45 2.77938613e-44 3.44941842e-09] [ 1.74482792e-44 5.03693035e-44 6.25119344e-09] [-9.14811615e-45 -2.64085778e-44 -3.27749475e-09] [-1.59854193e-44 -4.61463520e-44 -5.72709474e-09] [-1.78223190e-44 -5.14490731e-44 -6.38520063e-09] [-2.02832065e-44 -5.85531084e-44 -7.26686259e-09] [ 1.24220336e-44 3.58596496e-44 4.45044086e-09] [-8.04137132e-30 1.54196626e-44 1.91384241e-09] [ 5.98270360e-45 1.72707354e-44 2.14342268e-09] [ 1.27604389e-44 3.68365505e-44 4.57168130e-09] [-6.43309706e-29 5.57122548e-29 7.72000460e-09] [-6.43309706e-29 5.57122548e-29 -2.79988040e-10] [ 1.63418261e-44 4.71752194e-44 5.85478459e-09] [-5.62895992e-29 5.57122548e-29 -4.91601352e-09] [ 1.60827426e-29 -8.87707246e-45 -1.10201104e-09] [ 6.43309706e-29 -5.57122548e-29 5.87827717e-10] [-8.04137132e-30 -4.79883853e-44 -5.95555314e-09] [-4.51746788e-45 -1.30409256e-44 -1.61847281e-09] [ 4.06204488e-45 1.17262206e-44 1.45530846e-09] [ 1.89964682e-44 5.48385810e-44 6.80586298e-09] [-1.68869994e-44 -4.87490133e-44 -6.05010376e-09] [ 1.34233701e-44 3.87502856e-44 4.80918961e-09] [-8.78783012e-45 -2.53685121e-44 -3.14841511e-09] [ 1.87731453e-44 5.41938973e-44 6.72585309e-09] [ 1.22374076e-44 3.53266755e-44 4.38429493e-09]] stress = [ 6.44357540e-12 6.44357540e-12 -1.05405244e-11 1.66109018e-41 5.75418519e-42 -1.05974802e-27] energy per atom = -3.0800041305458645 =============================================== ==== 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 14:22:43 -147.755807 0.201789 BFGS: 1 14:22:43 -147.757580 0.198462 BFGS: 2 14:22:43 -147.781312 0.179037 BFGS: 3 14:22:43 -147.797757 0.220482 BFGS: 4 14:22:43 -147.811149 0.255935 BFGS: 5 14:22:43 -147.822653 0.245790 BFGS: 6 14:22:43 -147.831950 0.193237 BFGS: 7 14:22:43 -147.837654 0.090784 BFGS: 8 14:22:43 -147.838780 0.054213 BFGS: 9 14:22:43 -147.839598 0.032608 BFGS: 10 14:22:43 -147.839843 0.025238 BFGS: 11 14:22:43 -147.840052 0.018600 BFGS: 12 14:22:43 -147.840133 0.010412 BFGS: 13 14:22:43 -147.840157 0.009161 BFGS: 14 14:22:43 -147.840164 0.006564 BFGS: 15 14:22:43 -147.840169 0.003195 BFGS: 16 14:22:43 -147.840174 0.005112 BFGS: 17 14:22:43 -147.840177 0.005247 BFGS: 18 14:22:43 -147.840179 0.003522 BFGS: 19 14:22:44 -147.840180 0.001393 BFGS: 20 14:22:44 -147.840181 0.001501 BFGS: 21 14:22:44 -147.840181 0.001558 BFGS: 22 14:22:44 -147.840182 0.001751 BFGS: 23 14:22:44 -147.840182 0.001812 BFGS: 24 14:22:44 -147.840183 0.001763 BFGS: 25 14:22:44 -147.840183 0.001608 BFGS: 26 14:22:44 -147.840184 0.001445 BFGS: 27 14:22:44 -147.840184 0.001299 BFGS: 28 14:22:44 -147.840184 0.001846 BFGS: 29 14:22:44 -147.840185 0.002303 BFGS: 30 14:22:44 -147.840186 0.002036 BFGS: 31 14:22:44 -147.840187 0.001878 BFGS: 32 14:22:44 -147.840188 0.002151 BFGS: 33 14:22:44 -147.840189 0.002288 BFGS: 34 14:22:44 -147.840190 0.002167 BFGS: 35 14:22:44 -147.840192 0.002579 BFGS: 36 14:22:44 -147.840193 0.002424 BFGS: 37 14:22:44 -147.840195 0.001934 BFGS: 38 14:22:44 -147.840196 0.001759 BFGS: 39 14:22:44 -147.840196 0.001751 BFGS: 40 14:22:44 -147.840197 0.001611 BFGS: 41 14:22:44 -147.840197 0.001197 BFGS: 42 14:22:44 -147.840198 0.000788 BFGS: 43 14:22:44 -147.840198 0.000687 BFGS: 44 14:22:44 -147.840198 0.000544 BFGS: 45 14:22:44 -147.840198 0.000566 BFGS: 46 14:22:44 -147.840198 0.000520 BFGS: 47 14:22:44 -147.840198 0.000531 BFGS: 48 14:22:44 -147.840198 0.000351 BFGS: 49 14:22:44 -147.840198 0.000285 BFGS: 50 14:22:44 -147.840198 0.000262 BFGS: 51 14:22:44 -147.840198 0.000228 BFGS: 52 14:22:44 -147.840198 0.000240 BFGS: 53 14:22:44 -147.840198 0.000177 BFGS: 54 14:22:44 -147.840198 0.000143 BFGS: 55 14:22:45 -147.840198 0.000108 BFGS: 56 14:22:45 -147.840198 0.000082 BFGS: 57 14:22:45 -147.840198 0.000083 BFGS: 58 14:22:45 -147.840198 0.000079 BFGS: 59 14:22:45 -147.840198 0.000056 BFGS: 60 14:22:45 -147.840198 0.000046 BFGS: 61 14:22:45 -147.840198 0.000046 BFGS: 62 14:22:45 -147.840198 0.000034 BFGS: 63 14:22:45 -147.840198 0.000040 BFGS: 64 14:22:45 -147.840198 0.000050 BFGS: 65 14:22:45 -147.840198 0.000051 BFGS: 66 14:22:45 -147.840198 0.000036 BFGS: 67 14:22:45 -147.840198 0.000046 BFGS: 68 14:22:45 -147.840198 0.000053 BFGS: 69 14:22:45 -147.840198 0.000061 BFGS: 70 14:22:45 -147.840198 0.000078 BFGS: 71 14:22:45 -147.840198 0.000061 BFGS: 72 14:22:45 -147.840198 0.000025 BFGS: 73 14:22:45 -147.840198 0.000011 BFGS: 74 14:22:45 -147.840198 0.000007 BFGS: 75 14:22:45 -147.840198 0.000006 BFGS: 76 14:22:45 -147.840198 0.000006 BFGS: 77 14:22:45 -147.840198 0.000009 BFGS: 78 14:22:45 -147.840198 0.000013 BFGS: 79 14:22:45 -147.840198 0.000016 BFGS: 80 14:22:45 -147.840198 0.000013 BFGS: 81 14:22:45 -147.840198 0.000007 BFGS: 82 14:22:45 -147.840198 0.000002 BFGS: 83 14:22:45 -147.840198 0.000001 BFGS: 84 14:22:45 -147.840198 0.000001 BFGS: 85 14:22:45 -147.840198 0.000001 BFGS: 86 14:22:45 -147.840198 0.000001 BFGS: 87 14:22:45 -147.840198 0.000001 BFGS: 88 14:22:45 -147.840198 0.000001 BFGS: 89 14:22:45 -147.840198 0.000001 BFGS: 90 14:22:45 -147.840198 0.000001 BFGS: 91 14:22:45 -147.840198 0.000001 BFGS: 92 14:22:45 -147.840198 0.000001 BFGS: 93 14:22:45 -147.840198 0.000001 BFGS: 94 14:22:45 -147.840198 0.000001 BFGS: 95 14:22:45 -147.840198 0.000001 BFGS: 96 14:22:45 -147.840198 0.000001 BFGS: 97 14:22:45 -147.840198 0.000001 BFGS: 98 14:22:45 -147.840198 0.000001 BFGS: 99 14:22:45 -147.840198 0.000001 BFGS: 100 14:22:45 -147.840198 0.000001 BFGS: 101 14:22:45 -147.840198 0.000001 BFGS: 102 14:22:45 -147.840198 0.000001 BFGS: 103 14:22:46 -147.840198 0.000001 BFGS: 104 14:22:46 -147.840198 0.000001 BFGS: 105 14:22:46 -147.840198 0.000001 BFGS: 106 14:22:46 -147.840198 0.000001 BFGS: 107 14:22:46 -147.840198 0.000001 BFGS: 108 14:22:46 -147.840198 0.000001 BFGS: 109 14:22:46 -147.840198 0.000001 BFGS: 110 14:22:46 -147.840198 0.000001 BFGS: 111 14:22:46 -147.840198 0.000001 BFGS: 112 14:22:46 -147.840198 0.000001 BFGS: 113 14:22:46 -147.840198 0.000001 BFGS: 114 14:22:46 -147.840198 0.000001 BFGS: 115 14:22:46 -147.840198 0.000001 BFGS: 116 14:22:46 -147.840198 0.000001 BFGS: 117 14:22:46 -147.840198 0.000001 BFGS: 118 14:22:46 -147.840198 0.000001 BFGS: 119 14:22:46 -147.840198 0.000001 BFGS: 120 14:22:46 -147.840198 0.000001 BFGS: 121 14:22:46 -147.840198 0.000001 BFGS: 122 14:22:46 -147.840198 0.000001 BFGS: 123 14:22:46 -147.840198 0.000001 BFGS: 124 14:22:46 -147.840198 0.000001 BFGS: 125 14:22:46 -147.840198 0.000001 BFGS: 126 14:22:46 -147.840198 0.000001 BFGS: 127 14:22:46 -147.840198 0.000001 BFGS: 128 14:22:46 -147.840198 0.000001 BFGS: 129 14:22:46 -147.840198 0.000001 BFGS: 130 14:22:46 -147.840198 0.000001 BFGS: 131 14:22:46 -147.840198 0.000001 BFGS: 132 14:22:46 -147.840198 0.000001 BFGS: 133 14:22:46 -147.840198 0.000001 BFGS: 134 14:22:46 -147.840198 0.000001 BFGS: 135 14:22:46 -147.840198 0.000001 BFGS: 136 14:22:46 -147.840198 0.000001 BFGS: 137 14:22:46 -147.840198 0.000001 BFGS: 138 14:22:46 -147.840198 0.000001 BFGS: 139 14:22:46 -147.840198 0.000001 BFGS: 140 14:22:46 -147.840198 0.000001 BFGS: 141 14:22:46 -147.840198 0.000001 BFGS: 142 14:22:46 -147.840198 0.000001 BFGS: 143 14:22:46 -147.840198 0.000001 BFGS: 144 14:22:46 -147.840198 0.000001 BFGS: 145 14:22:46 -147.840198 0.000001 BFGS: 146 14:22:47 -147.840198 0.000001 BFGS: 147 14:22:47 -147.840198 0.000001 BFGS: 148 14:22:47 -147.840198 0.000001 BFGS: 149 14:22:47 -147.840198 0.000001 BFGS: 150 14:22:47 -147.840198 0.000001 BFGS: 151 14:22:47 -147.840198 0.000001 BFGS: 152 14:22:47 -147.840198 0.000001 BFGS: 153 14:22:47 -147.840198 0.000000 BFGS: 154 14:22:47 -147.840198 0.000000 BFGS: 155 14:22:47 -147.840198 0.000000 BFGS: 156 14:22:47 -147.840198 0.000000 BFGS: 157 14:22:47 -147.840198 0.000000 BFGS: 158 14:22:47 -147.840198 0.000000 BFGS: 159 14:22:47 -147.840198 0.000000 BFGS: 160 14:22:47 -147.840198 0.000000 BFGS: 161 14:22:47 -147.840198 0.000000 BFGS: 162 14:22:47 -147.840198 0.000000 BFGS: 163 14:22:47 -147.840198 0.000000 BFGS: 164 14:22:47 -147.840198 0.000000 BFGS: 165 14:22:47 -147.840198 0.000000 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0.000000 BFGS: 2427 14:24:00 -147.840198 0.000000 BFGS: 2428 14:24:00 -147.840198 0.000000 BFGS: 2429 14:24:00 -147.840198 0.000000 BFGS: 2430 14:24:00 -147.840198 0.000000 BFGS: 2431 14:24:00 -147.840198 0.000000 BFGS: 2432 14:24:00 -147.840198 0.000000 BFGS: 2433 14:24:00 -147.840198 0.000000 BFGS: 2434 14:24:00 -147.840198 0.000000 BFGS: 2435 14:24:00 -147.840198 0.000000 BFGS: 2436 14:24:00 -147.840198 0.000000 BFGS: 2437 14:24:00 -147.840198 0.000000 BFGS: 2438 14:24:00 -147.840198 0.000000 BFGS: 2439 14:24:00 -147.840198 0.000000 Minimization converged after 2439 steps. Maximum force component: 9.938776128481931e-09 eV/Angstrom Maximum stress component: 4.456314542460782e-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 = [[9.15145672e-32 0.00000000e+00 4.06249954e-01] [1.34937586e-31 0.00000000e+00 8.22916622e-01] [0.00000000e+00 0.00000000e+00 6.97916622e-01] [2.48926944e-31 3.94670570e-31 9.06249955e-01] [0.00000000e+00 9.30826815e-32 5.31249954e-01] [0.00000000e+00 0.00000000e+00 2.81249954e-01] [0.00000000e+00 0.00000000e+00 1.56249954e-01] [1.14705780e-32 3.88620195e-32 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] [0.00000000e+00 3.05311195e-31 6.66666622e-01] [2.62908933e-33 7.37214837e-31 4.99999954e-01] [5.16620017e-32 0.00000000e+00 3.74999954e-01] [0.00000000e+00 2.66216469e-31 2.49999954e-01] [2.53107526e-32 1.97335285e-31 1.24999954e-01] [0.00000000e+00 0.00000000e+00 7.91666622e-01] [2.79932477e-37 0.00000000e+00 9.99999955e-01] [0.00000000e+00 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([[3.822618442556905, 1.738329104591714e-18, -3.3576515431825803e-18], [-1.9113092212784526, 3.3104846802287624, -6.7356304360861585e-18], [-6.579949251743045e-17, -1.9040673468661284e-16, 74.9077173179321]]) forces = [[-6.08120452e-27 -1.75974350e-26 6.92298879e-09] [ 6.01741923e-27 1.74128569e-26 -6.85037409e-09] [ 4.55171528e-27 1.31714883e-26 -5.18178163e-09] [ 7.20117774e-27 2.08383483e-26 -8.19799312e-09] [-1.06933995e-27 -3.09439360e-27 1.21736220e-09] [-5.27708003e-27 -1.52705065e-26 6.00755422e-09] [-3.18975751e-27 -9.23033428e-27 3.63129630e-09] [ 4.46853643e-27 1.29307902e-26 -5.08708884e-09] [ 3.37274844e-28 7.34116812e-28 -3.10725839e-10] [ 3.14623105e-27 9.10437996e-27 -3.58174474e-09] [ 4.73060914e-27 1.36891609e-26 -5.38543868e-09] [ 7.24541244e-28 2.07336555e-27 -8.15680606e-10] [-6.15747565e-27 -1.78414136e-26 7.01897216e-09] [ 2.06521819e-27 6.21807745e-27 -2.42432974e-09] [-8.25176281e-27 -2.39250094e-26 9.41231329e-09] [-5.71163299e-27 -1.65279905e-26 6.50225971e-09] [ 3.99934844e-27 1.15730813e-26 -4.55295399e-09] [-6.38272604e-27 -1.84699604e-26 7.26624811e-09] [ 3.20250098e-29 9.26721061e-29 -3.64580378e-11] [ 5.57351925e-27 1.61283250e-26 -6.34502773e-09] [ 3.92721124e-27 1.14108742e-26 -4.48914026e-09] [-4.29405732e-27 -1.26444925e-26 4.95253906e-09] [-2.25334072e-27 -6.52058598e-27 2.56525701e-09] [-4.09426146e-27 -1.18477351e-26 4.66100525e-09] [ 2.13947111e-27 6.19107673e-27 -2.43562512e-09] [-4.16877409e-27 -1.20633554e-26 4.74583221e-09] [-6.32885281e-27 -1.83140652e-26 7.20491753e-09] [-7.68022356e-27 -2.22245831e-26 8.74335034e-09] [-1.70496552e-27 -4.93372981e-27 1.94097356e-09] [ 2.67887391e-27 7.75196910e-27 -3.04969418e-09] [ 4.75033747e-28 1.37462496e-27 -5.40789788e-10] [ 4.07936342e-27 1.18046240e-26 -4.64404496e-09] [ 8.73833578e-27 2.52632169e-26 -9.93877613e-09] [ 5.66379901e-27 1.63895713e-26 -6.44780437e-09] [ 5.43880296e-27 1.57384909e-26 -6.19166348e-09] [ 2.88646429e-27 8.35268207e-27 -3.28602005e-09] [-3.27779158e-27 -9.46181249e-27 3.72236190e-09] [-1.94701853e-27 -5.63416869e-27 2.21653250e-09] [-1.73834679e-28 -5.03032657e-28 1.97897559e-10] [ 5.01860622e-27 1.45225500e-26 -5.71330145e-09] [ 1.51586586e-28 2.43322261e-28 -1.17642861e-10] [ 5.80882828e-27 1.68092486e-26 -6.61290916e-09] [ 7.78762548e-27 2.25819158e-26 -8.88392823e-09] [ 1.43065422e-27 4.13994376e-27 -1.62869101e-09] [-1.88836618e-27 -5.24584414e-27 2.08567984e-09] [-8.17730487e-27 -2.36630080e-26 9.30923960e-09] [-5.86869876e-27 -1.72010981e-26 6.74514858e-09] [-4.93297600e-27 -1.44933581e-26 5.67989939e-09]] stress = [-5.24357123e-12 -5.24357123e-12 -4.45631454e-11 -5.88948361e-27 9.93786313e-27 1.42045550e-27] energy per atom = -3.0800041305458983 =============================================== ==== 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 14:24:08 -147.753981 0.205591 BFGS: 1 14:24:08 -147.755856 0.201636 BFGS: 2 14:24:08 -147.778120 0.191427 BFGS: 3 14:24:08 -147.792874 0.212617 BFGS: 4 14:24:08 -147.806577 0.237058 BFGS: 5 14:24:08 -147.819731 0.217420 BFGS: 6 14:24:08 -147.830822 0.159746 BFGS: 7 14:24:08 -147.837118 0.068555 BFGS: 8 14:24:08 -147.838124 0.048701 BFGS: 9 14:24:08 -147.839160 0.038803 BFGS: 10 14:24:08 -147.839580 0.033206 BFGS: 11 14:24:08 -147.839950 0.022847 BFGS: 12 14:24:08 -147.840076 0.014867 BFGS: 13 14:24:08 -147.840116 0.012891 BFGS: 14 14:24:08 -147.840133 0.008368 BFGS: 15 14:24:08 -147.840147 0.006113 BFGS: 16 14:24:08 -147.840156 0.007314 BFGS: 17 14:24:08 -147.840162 0.005681 BFGS: 18 14:24:08 -147.840164 0.002836 BFGS: 19 14:24:08 -147.840165 0.001992 BFGS: 20 14:24:08 -147.840166 0.002042 BFGS: 21 14:24:09 -147.840167 0.002181 BFGS: 22 14:24:09 -147.840168 0.002325 BFGS: 23 14:24:09 -147.840169 0.002372 BFGS: 24 14:24:09 -147.840169 0.002289 BFGS: 25 14:24:09 -147.840170 0.002125 BFGS: 26 14:24:09 -147.840171 0.001919 BFGS: 27 14:24:09 -147.840172 0.002037 BFGS: 28 14:24:09 -147.840174 0.003260 BFGS: 29 14:24:09 -147.840176 0.003787 BFGS: 30 14:24:09 -147.840179 0.002938 BFGS: 31 14:24:09 -147.840180 0.002286 BFGS: 32 14:24:09 -147.840182 0.002542 BFGS: 33 14:24:09 -147.840183 0.002635 BFGS: 34 14:24:09 -147.840186 0.003179 BFGS: 35 14:24:09 -147.840189 0.003122 BFGS: 36 14:24:09 -147.840192 0.002840 BFGS: 37 14:24:09 -147.840194 0.001999 BFGS: 38 14:24:09 -147.840195 0.002311 BFGS: 39 14:24:09 -147.840196 0.002215 BFGS: 40 14:24:09 -147.840196 0.001918 BFGS: 41 14:24:09 -147.840197 0.001828 BFGS: 42 14:24:09 -147.840198 0.001095 BFGS: 43 14:24:09 -147.840198 0.000769 BFGS: 44 14:24:09 -147.840198 0.000547 BFGS: 45 14:24:09 -147.840198 0.000476 BFGS: 46 14:24:09 -147.840198 0.000416 BFGS: 47 14:24:09 -147.840198 0.000395 BFGS: 48 14:24:09 -147.840198 0.000393 BFGS: 49 14:24:09 -147.840198 0.000330 BFGS: 50 14:24:09 -147.840198 0.000311 BFGS: 51 14:24:09 -147.840198 0.000256 BFGS: 52 14:24:09 -147.840198 0.000262 BFGS: 53 14:24:09 -147.840198 0.000156 BFGS: 54 14:24:10 -147.840198 0.000063 BFGS: 55 14:24:10 -147.840198 0.000034 BFGS: 56 14:24:10 -147.840198 0.000024 BFGS: 57 14:24:10 -147.840198 0.000018 BFGS: 58 14:24:10 -147.840198 0.000015 BFGS: 59 14:24:10 -147.840198 0.000016 BFGS: 60 14:24:10 -147.840198 0.000013 BFGS: 61 14:24:10 -147.840198 0.000012 BFGS: 62 14:24:10 -147.840198 0.000008 BFGS: 63 14:24:10 -147.840198 0.000005 BFGS: 64 14:24:10 -147.840198 0.000005 BFGS: 65 14:24:10 -147.840198 0.000007 BFGS: 66 14:24:10 -147.840198 0.000007 BFGS: 67 14:24:10 -147.840198 0.000007 BFGS: 68 14:24:10 -147.840198 0.000008 BFGS: 69 14:24:10 -147.840198 0.000007 BFGS: 70 14:24:10 -147.840198 0.000007 BFGS: 71 14:24:10 -147.840198 0.000007 BFGS: 72 14:24:10 -147.840198 0.000007 BFGS: 73 14:24:10 -147.840198 0.000007 BFGS: 74 14:24:10 -147.840198 0.000004 BFGS: 75 14:24:10 -147.840198 0.000002 BFGS: 76 14:24:10 -147.840198 0.000002 BFGS: 77 14:24:10 -147.840198 0.000001 BFGS: 78 14:24:10 -147.840198 0.000001 BFGS: 79 14:24:10 -147.840198 0.000001 BFGS: 80 14:24:10 -147.840198 0.000001 BFGS: 81 14:24:10 -147.840198 0.000001 BFGS: 82 14:24:11 -147.840198 0.000001 BFGS: 83 14:24:11 -147.840198 0.000001 BFGS: 84 14:24:11 -147.840198 0.000001 BFGS: 85 14:24:11 -147.840198 0.000001 BFGS: 86 14:24:11 -147.840198 0.000001 BFGS: 87 14:24:11 -147.840198 0.000001 BFGS: 88 14:24:11 -147.840198 0.000001 BFGS: 89 14:24:11 -147.840198 0.000001 BFGS: 90 14:24:11 -147.840198 0.000001 BFGS: 91 14:24:11 -147.840198 0.000001 BFGS: 92 14:24:11 -147.840198 0.000001 BFGS: 93 14:24:11 -147.840198 0.000001 BFGS: 94 14:24:11 -147.840198 0.000001 BFGS: 95 14:24:11 -147.840198 0.000001 BFGS: 96 14:24:11 -147.840198 0.000001 BFGS: 97 14:24:11 -147.840198 0.000001 BFGS: 98 14:24:11 -147.840198 0.000001 BFGS: 99 14:24:11 -147.840198 0.000001 BFGS: 100 14:24:11 -147.840198 0.000001 BFGS: 101 14:24:11 -147.840198 0.000001 BFGS: 102 14:24:11 -147.840198 0.000001 BFGS: 103 14:24:11 -147.840198 0.000001 BFGS: 104 14:24:11 -147.840198 0.000001 BFGS: 105 14:24:11 -147.840198 0.000001 BFGS: 106 14:24:11 -147.840198 0.000001 BFGS: 107 14:24:11 -147.840198 0.000001 BFGS: 108 14:24:11 -147.840198 0.000001 BFGS: 109 14:24:11 -147.840198 0.000001 BFGS: 110 14:24:11 -147.840198 0.000001 BFGS: 111 14:24:11 -147.840198 0.000001 BFGS: 112 14:24:11 -147.840198 0.000001 BFGS: 113 14:24:11 -147.840198 0.000001 BFGS: 114 14:24:12 -147.840198 0.000001 BFGS: 115 14:24:12 -147.840198 0.000001 BFGS: 116 14:24:12 -147.840198 0.000001 BFGS: 117 14:24:12 -147.840198 0.000001 BFGS: 118 14:24:12 -147.840198 0.000001 BFGS: 119 14:24:12 -147.840198 0.000001 BFGS: 120 14:24:12 -147.840198 0.000001 BFGS: 121 14:24:12 -147.840198 0.000001 BFGS: 122 14:24:12 -147.840198 0.000001 BFGS: 123 14:24:12 -147.840198 0.000000 BFGS: 124 14:24:12 -147.840198 0.000000 BFGS: 125 14:24:12 -147.840198 0.000000 BFGS: 126 14:24:12 -147.840198 0.000000 BFGS: 127 14:24:12 -147.840198 0.000000 BFGS: 128 14:24:12 -147.840198 0.000000 BFGS: 129 14:24:12 -147.840198 0.000000 BFGS: 130 14:24:12 -147.840198 0.000000 BFGS: 131 14:24:12 -147.840198 0.000000 BFGS: 132 14:24:12 -147.840198 0.000000 BFGS: 133 14:24:12 -147.840198 0.000000 BFGS: 134 14:24:12 -147.840198 0.000000 BFGS: 135 14:24:12 -147.840198 0.000000 BFGS: 136 14:24:12 -147.840198 0.000000 BFGS: 137 14:24:12 -147.840198 0.000000 BFGS: 138 14:24:12 -147.840198 0.000000 BFGS: 139 14:24:12 -147.840198 0.000000 BFGS: 140 14:24:12 -147.840198 0.000000 BFGS: 141 14:24:12 -147.840198 0.000000 BFGS: 142 14:24:12 -147.840198 0.000000 BFGS: 143 14:24:12 -147.840198 0.000000 BFGS: 144 14:24:12 -147.840198 0.000000 BFGS: 145 14:24:12 -147.840198 0.000000 BFGS: 146 14:24:12 -147.840198 0.000000 BFGS: 147 14:24:12 -147.840198 0.000000 BFGS: 148 14:24:12 -147.840198 0.000000 BFGS: 149 14:24:12 -147.840198 0.000000 BFGS: 150 14:24:12 -147.840198 0.000000 BFGS: 151 14:24:12 -147.840198 0.000000 BFGS: 152 14:24:12 -147.840198 0.000000 BFGS: 153 14:24:12 -147.840198 0.000000 BFGS: 154 14:24:12 -147.840198 0.000000 BFGS: 155 14:24:12 -147.840198 0.000000 BFGS: 156 14:24:13 -147.840198 0.000000 BFGS: 157 14:24:13 -147.840198 0.000000 BFGS: 158 14:24:13 -147.840198 0.000000 BFGS: 159 14:24:13 -147.840198 0.000000 BFGS: 160 14:24:13 -147.840198 0.000000 BFGS: 161 14:24:13 -147.840198 0.000000 BFGS: 162 14:24:13 -147.840198 0.000000 BFGS: 163 14:24:13 -147.840198 0.000000 BFGS: 164 14:24:13 -147.840198 0.000000 BFGS: 165 14:24:13 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-147.840198 0.000000 BFGS: 2305 14:25:19 -147.840198 0.000000 BFGS: 2306 14:25:19 -147.840198 0.000000 BFGS: 2307 14:25:19 -147.840198 0.000000 BFGS: 2308 14:25:19 -147.840198 0.000000 BFGS: 2309 14:25:19 -147.840198 0.000000 BFGS: 2310 14:25:19 -147.840198 0.000000 BFGS: 2311 14:25:19 -147.840198 0.000000 BFGS: 2312 14:25:19 -147.840198 0.000000 BFGS: 2313 14:25:19 -147.840198 0.000000 BFGS: 2314 14:25:20 -147.840198 0.000000 BFGS: 2315 14:25:20 -147.840198 0.000000 BFGS: 2316 14:25:20 -147.840198 0.000000 BFGS: 2317 14:25:20 -147.840198 0.000000 BFGS: 2318 14:25:20 -147.840198 0.000000 BFGS: 2319 14:25:20 -147.840198 0.000000 BFGS: 2320 14:25:20 -147.840198 0.000000 BFGS: 2321 14:25:20 -147.840198 0.000000 Minimization converged after 2321 steps. Maximum force component: 9.931876168711717e-09 eV/Angstrom Maximum stress component: 1.0423349058156572e-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 = [[5.18196613e-48 1.32278446e-47 3.12499545e-02] [4.16648078e-37 0.00000000e+00 8.22916622e-01] [0.00000000e+00 5.08139384e-36 6.97916622e-01] [9.77638000e-38 1.73321347e-36 9.47916622e-01] [3.38904645e-36 0.00000000e+00 5.72916621e-01] [0.00000000e+00 2.14395562e-36 4.47916620e-01] [4.03646514e-36 0.00000000e+00 3.22916620e-01] [4.57017673e-37 0.00000000e+00 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] [1.39771054e-37 8.50820656e-37 5.41666621e-01] [7.70540967e-37 0.00000000e+00 4.16666620e-01] [0.00000000e+00 2.47418219e-37 2.91666620e-01] [0.00000000e+00 3.81727633e-37 6.66666622e-01] [0.00000000e+00 0.00000000e+00 1.24999954e-01] [6.77929812e-38 9.67943499e-37 9.99999955e-01] [5.05552533e-37 0.00000000e+00 7.91666622e-01] [0.00000000e+00 1.25217699e-37 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([[3.8226184425265854, -2.0727869362674094e-18, 1.0690843068106295e-32], [-1.9113092212632927, 3.31048468020331, 2.1381686395206057e-32], [2.0950228488780596e-31, 6.047810024523966e-31, 74.90771732147633]]) forces = [[-3.21654853e-29 2.78561274e-29 -2.46448346e-09] [-8.04137132e-30 -8.01867940e-41 -9.93187617e-09] [-1.49439000e-41 -4.31393233e-41 -5.34320394e-09] [-8.04137132e-30 -5.81597877e-41 -7.20362784e-09] [ 2.58633085e-42 7.46609405e-42 9.24744760e-10] [ 1.22216406e-41 3.52808376e-41 4.36985784e-09] [ 8.04137132e-30 6.33117383e-41 7.84174454e-09] [ 3.21654853e-29 -2.78561274e-29 6.58922871e-09] [-2.31091053e-41 -6.67102409e-41 -8.26267995e-09] [ 8.57469735e-43 2.47530191e-42 3.06589021e-10] [-2.00335940e-41 -5.78320044e-41 -7.16302830e-09] [-9.12782112e-42 -2.63497499e-41 -3.26366008e-09] [ 2.11397044e-41 6.10250702e-41 7.55851901e-09] [ 2.32798031e-41 6.72030028e-41 8.32371308e-09] [ 8.89197910e-42 2.56689326e-41 3.17933457e-09] [ 3.21654853e-29 -2.78561274e-29 6.28898472e-09] [ 5.62895992e-29 -5.57122548e-29 2.04696791e-09] [ 5.22689136e-29 -5.57122548e-29 4.21004378e-09] [-2.49031560e-41 -7.18892190e-41 -8.90414427e-09] [-6.48059666e-42 -1.87078711e-41 -2.31714276e-09] [ 1.60827426e-29 -3.52769356e-41 -4.36937347e-09] [ 2.33737200e-41 6.74741176e-41 8.35729315e-09] [ 2.09134498e-41 6.03719293e-41 7.47762148e-09] [-4.02068566e-30 -6.60315140e-41 -8.17861362e-09] [ 1.12123912e-42 3.23673854e-42 4.00899987e-10] [ 1.47680284e-41 4.26316258e-41 5.28032092e-09] [ 3.21654853e-29 -2.78561274e-29 7.61818432e-09] [-3.21654853e-29 2.78561274e-29 -4.75646759e-09] [ 1.14216225e-41 3.29713842e-41 4.08381069e-09] [-8.04137132e-30 -2.51743899e-41 -3.11808142e-09] [-6.43309706e-29 5.57122548e-29 -9.22078553e-09] [ 3.21654853e-29 -2.78561274e-29 -8.58996773e-09] [ 1.67866074e-41 4.84587613e-41 6.00206551e-09] [-2.48277310e-41 -7.16714859e-41 -8.87717601e-09] [-1.83905909e-41 -5.30890629e-41 -6.57557116e-09] [-6.72936499e-42 -1.94260034e-41 -2.40609008e-09] [ 1.13689645e-41 3.28193736e-41 4.06498278e-09] [ 2.45404389e-41 7.08421450e-41 8.77445448e-09] [-3.21654853e-29 2.78561274e-29 6.72253118e-09] [-3.21654853e-29 2.78561274e-29 -1.32278036e-10] [ 5.62895992e-29 -5.57122548e-29 -8.63986035e-10] [ 2.54889936e-41 7.35803866e-41 9.11361100e-09] [ 8.45177064e-42 2.43981602e-41 3.02193767e-09] [ 9.39581320e-42 2.71233764e-41 3.35948087e-09] [-2.19360058e-41 -6.33237942e-41 -7.84323723e-09] [ 1.60827426e-29 -6.98098332e-41 -8.64659204e-09] [-8.04137132e-30 6.39633652e-41 7.92245347e-09] [-1.51231906e-41 -4.36568907e-41 -5.40730944e-09]] stress = [ 9.34844524e-13 9.34844524e-13 -1.04233491e-11 1.64593236e-38 5.70167695e-39 3.35224309e-29] 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 14:25:29 -147.756165 0.200405 BFGS: 1 14:25:29 -147.757870 0.197481 BFGS: 2 14:25:29 -147.783273 0.171093 BFGS: 3 14:25:29 -147.802656 0.160205 BFGS: 4 14:25:29 -147.817607 0.189270 BFGS: 5 14:25:29 -147.828687 0.186638 BFGS: 6 14:25:29 -147.835955 0.153709 BFGS: 7 14:25:29 -147.839073 0.088256 BFGS: 8 14:25:29 -147.839524 0.055792 BFGS: 9 14:25:29 -147.839937 0.022695 BFGS: 10 14:25:29 -147.840028 0.021153 BFGS: 11 14:25:29 -147.840115 0.017763 BFGS: 12 14:25:29 -147.840159 0.010262 BFGS: 13 14:25:29 -147.840176 0.006064 BFGS: 14 14:25:29 -147.840180 0.004684 BFGS: 15 14:25:29 -147.840183 0.002551 BFGS: 16 14:25:29 -147.840185 0.001999 BFGS: 17 14:25:29 -147.840187 0.002179 BFGS: 18 14:25:29 -147.840187 0.001584 BFGS: 19 14:25:29 -147.840188 0.001173 BFGS: 20 14:25:29 -147.840188 0.001141 BFGS: 21 14:25:29 -147.840188 0.001179 BFGS: 22 14:25:29 -147.840188 0.001253 BFGS: 23 14:25:29 -147.840189 0.001333 BFGS: 24 14:25:29 -147.840189 0.001360 BFGS: 25 14:25:29 -147.840190 0.001286 BFGS: 26 14:25:29 -147.840190 0.001153 BFGS: 27 14:25:29 -147.840190 0.001015 BFGS: 28 14:25:29 -147.840190 0.001379 BFGS: 29 14:25:29 -147.840191 0.002212 BFGS: 30 14:25:29 -147.840192 0.002774 BFGS: 31 14:25:29 -147.840193 0.002579 BFGS: 32 14:25:29 -147.840194 0.002199 BFGS: 33 14:25:29 -147.840195 0.001981 BFGS: 34 14:25:29 -147.840195 0.001660 BFGS: 35 14:25:30 -147.840196 0.001805 BFGS: 36 14:25:30 -147.840197 0.001375 BFGS: 37 14:25:30 -147.840197 0.000939 BFGS: 38 14:25:30 -147.840198 0.000876 BFGS: 39 14:25:30 -147.840198 0.000803 BFGS: 40 14:25:30 -147.840198 0.000673 BFGS: 41 14:25:30 -147.840198 0.000640 BFGS: 42 14:25:30 -147.840198 0.000609 BFGS: 43 14:25:30 -147.840198 0.000347 BFGS: 44 14:25:30 -147.840198 0.000190 BFGS: 45 14:25:30 -147.840198 0.000152 BFGS: 46 14:25:30 -147.840198 0.000133 BFGS: 47 14:25:30 -147.840198 0.000115 BFGS: 48 14:25:30 -147.840198 0.000102 BFGS: 49 14:25:30 -147.840198 0.000069 BFGS: 50 14:25:30 -147.840198 0.000049 BFGS: 51 14:25:30 -147.840198 0.000048 BFGS: 52 14:25:30 -147.840198 0.000047 BFGS: 53 14:25:30 -147.840198 0.000047 BFGS: 54 14:25:30 -147.840198 0.000050 BFGS: 55 14:25:30 -147.840198 0.000051 BFGS: 56 14:25:30 -147.840198 0.000037 BFGS: 57 14:25:30 -147.840198 0.000041 BFGS: 58 14:25:30 -147.840198 0.000047 BFGS: 59 14:25:30 -147.840198 0.000063 BFGS: 60 14:25:30 -147.840198 0.000064 BFGS: 61 14:25:30 -147.840198 0.000041 BFGS: 62 14:25:30 -147.840198 0.000021 BFGS: 63 14:25:30 -147.840198 0.000015 BFGS: 64 14:25:30 -147.840198 0.000013 BFGS: 65 14:25:30 -147.840198 0.000016 BFGS: 66 14:25:30 -147.840198 0.000021 BFGS: 67 14:25:30 -147.840198 0.000028 BFGS: 68 14:25:30 -147.840198 0.000026 BFGS: 69 14:25:30 -147.840198 0.000015 BFGS: 70 14:25:31 -147.840198 0.000009 BFGS: 71 14:25:31 -147.840198 0.000005 BFGS: 72 14:25:31 -147.840198 0.000005 BFGS: 73 14:25:31 -147.840198 0.000006 BFGS: 74 14:25:31 -147.840198 0.000006 BFGS: 75 14:25:31 -147.840198 0.000005 BFGS: 76 14:25:31 -147.840198 0.000006 BFGS: 77 14:25:31 -147.840198 0.000005 BFGS: 78 14:25:31 -147.840198 0.000006 BFGS: 79 14:25:31 -147.840198 0.000006 BFGS: 80 14:25:31 -147.840198 0.000005 BFGS: 81 14:25:31 -147.840198 0.000002 BFGS: 82 14:25:31 -147.840198 0.000001 BFGS: 83 14:25:31 -147.840198 0.000001 BFGS: 84 14:25:31 -147.840198 0.000001 BFGS: 85 14:25:31 -147.840198 0.000001 BFGS: 86 14:25:31 -147.840198 0.000001 BFGS: 87 14:25:31 -147.840198 0.000001 BFGS: 88 14:25:31 -147.840198 0.000001 BFGS: 89 14:25:31 -147.840198 0.000001 BFGS: 90 14:25:31 -147.840198 0.000001 BFGS: 91 14:25:31 -147.840198 0.000001 BFGS: 92 14:25:31 -147.840198 0.000001 BFGS: 93 14:25:31 -147.840198 0.000001 BFGS: 94 14:25:31 -147.840198 0.000001 BFGS: 95 14:25:31 -147.840198 0.000001 BFGS: 96 14:25:31 -147.840198 0.000001 BFGS: 97 14:25:31 -147.840198 0.000000 BFGS: 98 14:25:31 -147.840198 0.000000 BFGS: 99 14:25:31 -147.840198 0.000000 BFGS: 100 14:25:31 -147.840198 0.000000 BFGS: 101 14:25:32 -147.840198 0.000000 BFGS: 102 14:25:32 -147.840198 0.000000 BFGS: 103 14:25:32 -147.840198 0.000000 BFGS: 104 14:25:32 -147.840198 0.000000 BFGS: 105 14:25:32 -147.840198 0.000000 BFGS: 106 14:25:32 -147.840198 0.000000 BFGS: 107 14:25:32 -147.840198 0.000000 BFGS: 108 14:25:32 -147.840198 0.000000 BFGS: 109 14:25:32 -147.840198 0.000000 BFGS: 110 14:25:32 -147.840198 0.000000 BFGS: 111 14:25:32 -147.840198 0.000000 BFGS: 112 14:25:32 -147.840198 0.000000 BFGS: 113 14:25:32 -147.840198 0.000000 BFGS: 114 14:25:32 -147.840198 0.000000 BFGS: 115 14:25:32 -147.840198 0.000000 BFGS: 116 14:25:32 -147.840198 0.000000 BFGS: 117 14:25:32 -147.840198 0.000000 BFGS: 118 14:25:32 -147.840198 0.000000 BFGS: 119 14:25:32 -147.840198 0.000000 BFGS: 120 14:25:32 -147.840198 0.000000 BFGS: 121 14:25:32 -147.840198 0.000000 BFGS: 122 14:25:32 -147.840198 0.000000 BFGS: 123 14:25:32 -147.840198 0.000000 BFGS: 124 14:25:32 -147.840198 0.000000 BFGS: 125 14:25:32 -147.840198 0.000000 BFGS: 126 14:25:32 -147.840198 0.000000 BFGS: 127 14:25:32 -147.840198 0.000000 BFGS: 128 14:25:32 -147.840198 0.000000 BFGS: 129 14:25:32 -147.840198 0.000000 BFGS: 130 14:25:32 -147.840198 0.000000 BFGS: 131 14:25:32 -147.840198 0.000000 BFGS: 132 14:25:32 -147.840198 0.000000 BFGS: 133 14:25:33 -147.840198 0.000000 BFGS: 134 14:25:33 -147.840198 0.000000 BFGS: 135 14:25:33 -147.840198 0.000000 BFGS: 136 14:25:33 -147.840198 0.000000 BFGS: 137 14:25:33 -147.840198 0.000000 BFGS: 138 14:25:33 -147.840198 0.000000 BFGS: 139 14:25:33 -147.840198 0.000000 BFGS: 140 14:25:33 -147.840198 0.000000 BFGS: 141 14:25:33 -147.840198 0.000000 BFGS: 142 14:25:33 -147.840198 0.000000 BFGS: 143 14:25:33 -147.840198 0.000000 BFGS: 144 14:25:33 -147.840198 0.000000 BFGS: 145 14:25:33 -147.840198 0.000000 BFGS: 146 14:25:33 -147.840198 0.000000 BFGS: 147 14:25:33 -147.840198 0.000000 BFGS: 148 14:25:33 -147.840198 0.000000 BFGS: 149 14:25:33 -147.840198 0.000000 BFGS: 150 14:25:33 -147.840198 0.000000 BFGS: 151 14:25:33 -147.840198 0.000000 BFGS: 152 14:25:33 -147.840198 0.000000 BFGS: 153 14:25:33 -147.840198 0.000000 BFGS: 154 14:25:33 -147.840198 0.000000 BFGS: 155 14:25:33 -147.840198 0.000000 BFGS: 156 14:25:33 -147.840198 0.000000 BFGS: 157 14:25:33 -147.840198 0.000000 BFGS: 158 14:25:34 -147.840198 0.000000 BFGS: 159 14:25:34 -147.840198 0.000000 BFGS: 160 14:25:34 -147.840198 0.000000 BFGS: 161 14:25:34 -147.840198 0.000000 BFGS: 162 14:25:34 -147.840198 0.000000 BFGS: 163 14:25:34 -147.840198 0.000000 BFGS: 164 14:25:34 -147.840198 0.000000 BFGS: 165 14:25:34 -147.840198 0.000000 BFGS: 166 14:25:34 -147.840198 0.000000 BFGS: 167 14:25:34 -147.840198 0.000000 BFGS: 168 14:25:34 -147.840198 0.000000 BFGS: 169 14:25:34 -147.840198 0.000000 BFGS: 170 14:25:34 -147.840198 0.000000 BFGS: 171 14:25:34 -147.840198 0.000000 BFGS: 172 14:25:34 -147.840198 0.000000 BFGS: 173 14:25:34 -147.840198 0.000000 BFGS: 174 14:25:34 -147.840198 0.000000 BFGS: 175 14:25:34 -147.840198 0.000000 BFGS: 176 14:25:34 -147.840198 0.000000 BFGS: 177 14:25:34 -147.840198 0.000000 BFGS: 178 14:25:34 -147.840198 0.000000 BFGS: 179 14:25:34 -147.840198 0.000000 BFGS: 180 14:25:34 -147.840198 0.000000 BFGS: 181 14:25:34 -147.840198 0.000000 BFGS: 182 14:25:34 -147.840198 0.000000 BFGS: 183 14:25:34 -147.840198 0.000000 BFGS: 184 14:25:34 -147.840198 0.000000 BFGS: 185 14:25:34 -147.840198 0.000000 BFGS: 186 14:25:34 -147.840198 0.000000 BFGS: 187 14:25:34 -147.840198 0.000000 BFGS: 188 14:25:34 -147.840198 0.000000 BFGS: 189 14:25:34 -147.840198 0.000000 BFGS: 190 14:25:35 -147.840198 0.000000 BFGS: 191 14:25:35 -147.840198 0.000000 BFGS: 192 14:25:35 -147.840198 0.000000 BFGS: 193 14:25:35 -147.840198 0.000000 BFGS: 194 14:25:35 -147.840198 0.000000 BFGS: 195 14:25:35 -147.840198 0.000000 BFGS: 196 14:25:35 -147.840198 0.000000 BFGS: 197 14:25:35 -147.840198 0.000000 BFGS: 198 14:25:35 -147.840198 0.000000 BFGS: 199 14:25:35 -147.840198 0.000000 BFGS: 200 14:25:35 -147.840198 0.000000 BFGS: 201 14:25:35 -147.840198 0.000000 BFGS: 202 14:25:35 -147.840198 0.000000 BFGS: 203 14:25:35 -147.840198 0.000000 BFGS: 204 14:25:35 -147.840198 0.000000 BFGS: 205 14:25:36 -147.840198 0.000000 BFGS: 206 14:25:36 -147.840198 0.000000 BFGS: 207 14:25:36 -147.840198 0.000000 BFGS: 208 14:25:36 -147.840198 0.000000 BFGS: 209 14:25:36 -147.840198 0.000000 BFGS: 210 14:25:36 -147.840198 0.000000 BFGS: 211 14:25:36 -147.840198 0.000000 BFGS: 212 14:25:36 -147.840198 0.000000 BFGS: 213 14:25:36 -147.840198 0.000000 BFGS: 214 14:25:36 -147.840198 0.000000 BFGS: 215 14:25:36 -147.840198 0.000000 BFGS: 216 14:25:36 -147.840198 0.000000 BFGS: 217 14:25:36 -147.840198 0.000000 BFGS: 218 14:25:36 -147.840198 0.000000 BFGS: 219 14:25:36 -147.840198 0.000000 BFGS: 220 14:25:36 -147.840198 0.000000 BFGS: 221 14:25:36 -147.840198 0.000000 BFGS: 222 14:25:36 -147.840198 0.000000 BFGS: 223 14:25:36 -147.840198 0.000000 BFGS: 224 14:25:36 -147.840198 0.000000 BFGS: 225 14:25:36 -147.840198 0.000000 BFGS: 226 14:25:36 -147.840198 0.000000 BFGS: 227 14:25:36 -147.840198 0.000000 BFGS: 228 14:25:36 -147.840198 0.000000 BFGS: 229 14:25:36 -147.840198 0.000000 BFGS: 230 14:25:36 -147.840198 0.000000 BFGS: 231 14:25:36 -147.840198 0.000000 BFGS: 232 14:25:37 -147.840198 0.000000 BFGS: 233 14:25:37 -147.840198 0.000000 BFGS: 234 14:25:37 -147.840198 0.000000 BFGS: 235 14:25:37 -147.840198 0.000000 BFGS: 236 14:25:37 -147.840198 0.000000 BFGS: 237 14:25:37 -147.840198 0.000000 BFGS: 238 14:25:37 -147.840198 0.000000 BFGS: 239 14:25:37 -147.840198 0.000000 BFGS: 240 14:25:37 -147.840198 0.000000 BFGS: 241 14:25:37 -147.840198 0.000000 BFGS: 242 14:25:37 -147.840198 0.000000 BFGS: 243 14:25:37 -147.840198 0.000000 BFGS: 244 14:25:37 -147.840198 0.000000 BFGS: 245 14:25:37 -147.840198 0.000000 BFGS: 246 14:25:37 -147.840198 0.000000 BFGS: 247 14:25:37 -147.840198 0.000000 BFGS: 248 14:25:37 -147.840198 0.000000 BFGS: 249 14:25:37 -147.840198 0.000000 BFGS: 250 14:25:37 -147.840198 0.000000 BFGS: 251 14:25:37 -147.840198 0.000000 BFGS: 252 14:25:37 -147.840198 0.000000 BFGS: 253 14:25:37 -147.840198 0.000000 BFGS: 254 14:25:37 -147.840198 0.000000 BFGS: 255 14:25:37 -147.840198 0.000000 BFGS: 256 14:25:37 -147.840198 0.000000 BFGS: 257 14:25:37 -147.840198 0.000000 BFGS: 258 14:25:37 -147.840198 0.000000 BFGS: 259 14:25:37 -147.840198 0.000000 BFGS: 260 14:25:37 -147.840198 0.000000 BFGS: 261 14:25:38 -147.840198 0.000000 BFGS: 262 14:25:38 -147.840198 0.000000 BFGS: 263 14:25:38 -147.840198 0.000000 BFGS: 264 14:25:38 -147.840198 0.000000 BFGS: 265 14:25:38 -147.840198 0.000000 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-147.840198 0.000000 BFGS: 2403 14:26:48 -147.840198 0.000000 BFGS: 2404 14:26:48 -147.840198 0.000000 BFGS: 2405 14:26:48 -147.840198 0.000000 BFGS: 2406 14:26:48 -147.840198 0.000000 BFGS: 2407 14:26:48 -147.840198 0.000000 BFGS: 2408 14:26:48 -147.840198 0.000000 BFGS: 2409 14:26:48 -147.840198 0.000000 BFGS: 2410 14:26:48 -147.840198 0.000000 BFGS: 2411 14:26:48 -147.840198 0.000000 BFGS: 2412 14:26:48 -147.840198 0.000000 BFGS: 2413 14:26:48 -147.840198 0.000000 BFGS: 2414 14:26:48 -147.840198 0.000000 BFGS: 2415 14:26:48 -147.840198 0.000000 BFGS: 2416 14:26:48 -147.840198 0.000000 BFGS: 2417 14:26:49 -147.840198 0.000000 BFGS: 2418 14:26:49 -147.840198 0.000000 BFGS: 2419 14:26:49 -147.840198 0.000000 Minimization converged after 2419 steps. Maximum force component: 9.932230635167906e-09 eV/Angstrom Maximum stress component: 1.2590326719642101e-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 = [[2.08925755e-39 0.00000000e+00 4.06249958e-01] [1.06542721e-35 0.00000000e+00 7.81249959e-01] [3.40749103e-36 0.00000000e+00 9.06249959e-01] [0.00000000e+00 2.09629395e-36 6.56249958e-01] [0.00000000e+00 1.97534924e-36 5.31249958e-01] [7.17477967e-38 0.00000000e+00 2.81249959e-01] [0.00000000e+00 2.15818247e-36 1.56249960e-01] [0.00000000e+00 3.47627965e-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] [0.00000000e+00 2.46795651e-36 6.24999958e-01] [0.00000000e+00 6.94320894e-37 4.99999958e-01] [0.00000000e+00 1.13298217e-37 3.74999959e-01] [0.00000000e+00 4.77864091e-37 2.49999960e-01] [0.00000000e+00 1.08218183e-36 1.24999960e-01] [0.00000000e+00 1.39261116e-37 7.49999958e-01] [0.00000000e+00 9.83821234e-38 9.99999960e-01] [0.00000000e+00 1.71712767e-37 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([[3.822618442614129, -1.0406440442296847e-20, -2.2915550875180543e-34], [-1.9113092213070646, 3.3104846802791603, -4.583109415071261e-34], [-4.49059998814988e-33, -1.2963245545709256e-32, 74.90771731926557]]) forces = [[-3.10794387e-43 -8.97186114e-43 5.18436248e-09] [ 8.04137132e-30 1.60788392e-44 -9.29112065e-11] [-8.04137132e-30 5.18353533e-43 -2.99528988e-09] [-5.37892395e-43 -1.55276159e-42 8.97258531e-09] [ 3.21654853e-29 -2.78561274e-29 5.12683467e-09] [-3.21654853e-29 2.78561274e-29 -3.42568874e-09] [-3.21654853e-29 2.78561274e-29 -9.24789682e-09] [ 4.93773553e-43 1.42540147e-42 -8.23663872e-09] [ 4.07587620e-43 1.17660411e-42 -6.79897080e-09] [ 3.63930567e-43 1.05057705e-42 -6.07072733e-09] [ 7.71040274e-44 2.22580155e-43 -1.28617261e-09] [-2.75598614e-43 -7.95584670e-43 4.59726165e-09] [ 5.38275654e-43 1.55386797e-42 -8.97897846e-09] [-5.42087900e-43 -1.56487297e-42 9.04257054e-09] [-6.67758735e-44 -1.92765342e-43 1.11388863e-09] [-4.13056068e-43 -1.19239016e-42 6.89019001e-09] [-8.81627136e-44 -2.54503832e-43 1.47064260e-09] [ 1.60827426e-29 1.56764467e-42 -9.05858694e-09] [-4.74803559e-43 -1.37063981e-42 7.92020016e-09] [ 2.94903282e-43 8.51312444e-43 -4.91928288e-09] [ 5.62895992e-29 -5.57122548e-29 7.91376001e-09] [-6.43309706e-29 5.57122548e-29 -6.96160271e-09] [-1.60827426e-29 -1.00122410e-42 5.78554303e-09] [-8.04137132e-30 -2.81986587e-43 1.62945098e-09] [ 5.62895992e-29 -5.57122548e-29 8.19176654e-09] [ 1.60827426e-29 -1.09941910e-42 6.35295935e-09] [-6.43309706e-29 5.57122548e-29 4.12788371e-09] [ 6.43309706e-29 -5.57122548e-29 -6.22084952e-09] [-5.62895992e-29 5.57122548e-29 -9.80263908e-09] [-2.25360777e-43 -6.50560525e-43 3.75924407e-09] [ 4.40883339e-43 1.27272057e-42 -7.35437683e-09] [ 1.96772752e-43 5.68034006e-43 -3.28236711e-09] [ 3.13609894e-43 9.05313782e-43 -5.23132796e-09] [ 2.34306633e-44 6.76384988e-44 -3.90846994e-10] [-3.03406789e-43 -8.75859955e-43 5.06112992e-09] [-4.53644109e-43 -1.30955774e-42 7.56723929e-09] [-3.23776816e-43 -9.34663160e-43 5.40092244e-09] [ 1.34943359e-43 3.89547923e-43 -2.25099074e-09] [ 4.42240758e-43 1.27663910e-42 -7.37701995e-09] [ 5.07394030e-43 1.46472040e-42 -8.46384195e-09] [-5.95421625e-43 -1.71883418e-42 9.93223064e-09] [ 4.68906852e-43 1.35361749e-42 -7.82183718e-09] [ 5.62895992e-29 -5.57122548e-29 7.85752938e-09] [-3.38154996e-43 -9.76169390e-43 5.64076492e-09] [-8.04137132e-30 -2.12842228e-43 1.22990242e-09] [-2.66603924e-43 -7.69619235e-43 4.44722117e-09] [ 4.82482279e-29 -5.57122548e-29 -2.19307846e-09] [ 4.04901353e-43 1.16884952e-42 -6.75416117e-09]] stress = [ 1.25903267e-11 1.25903267e-11 -9.82157984e-12 -3.32429085e-40 -1.15156813e-40 -1.99664206e-27] energy per atom = -3.0800041305458694 =============================================== ==== 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 14:26:59 -147.754890 0.202555 BFGS: 1 14:26:59 -147.756688 0.199392 BFGS: 2 14:26:59 -147.780668 0.176533 BFGS: 3 14:26:59 -147.797193 0.231310 BFGS: 4 14:26:59 -147.810562 0.267919 BFGS: 5 14:27:00 -147.822047 0.256082 BFGS: 6 14:27:00 -147.831413 0.199647 BFGS: 7 14:27:00 -147.837374 0.092773 BFGS: 8 14:27:00 -147.838596 0.057633 BFGS: 9 14:27:00 -147.839478 0.041101 BFGS: 10 14:27:00 -147.839756 0.036997 BFGS: 11 14:27:00 -147.840008 0.026266 BFGS: 12 14:27:00 -147.840113 0.014018 BFGS: 13 14:27:00 -147.840145 0.010975 BFGS: 14 14:27:00 -147.840155 0.007854 BFGS: 15 14:27:00 -147.840164 0.005073 BFGS: 16 14:27:00 -147.840171 0.006218 BFGS: 17 14:27:00 -147.840177 0.005988 BFGS: 18 14:27:00 -147.840179 0.003691 BFGS: 19 14:27:00 -147.840181 0.001580 BFGS: 20 14:27:00 -147.840182 0.001553 BFGS: 21 14:27:00 -147.840182 0.001513 BFGS: 22 14:27:00 -147.840182 0.001682 BFGS: 23 14:27:00 -147.840183 0.001775 BFGS: 24 14:27:00 -147.840183 0.001719 BFGS: 25 14:27:00 -147.840184 0.001572 BFGS: 26 14:27:00 -147.840184 0.001413 BFGS: 27 14:27:00 -147.840184 0.001243 BFGS: 28 14:27:00 -147.840185 0.001972 BFGS: 29 14:27:00 -147.840186 0.002567 BFGS: 30 14:27:00 -147.840187 0.002727 BFGS: 31 14:27:00 -147.840188 0.002267 BFGS: 32 14:27:00 -147.840189 0.001812 BFGS: 33 14:27:00 -147.840191 0.002169 BFGS: 34 14:27:00 -147.840192 0.002811 BFGS: 35 14:27:01 -147.840194 0.003214 BFGS: 36 14:27:01 -147.840195 0.003012 BFGS: 37 14:27:01 -147.840197 0.001856 BFGS: 38 14:27:01 -147.840197 0.001046 BFGS: 39 14:27:01 -147.840197 0.000933 BFGS: 40 14:27:01 -147.840198 0.000948 BFGS: 41 14:27:01 -147.840198 0.000970 BFGS: 42 14:27:01 -147.840198 0.000690 BFGS: 43 14:27:01 -147.840198 0.000472 BFGS: 44 14:27:01 -147.840198 0.000416 BFGS: 45 14:27:01 -147.840198 0.000390 BFGS: 46 14:27:01 -147.840198 0.000341 BFGS: 47 14:27:01 -147.840198 0.000291 BFGS: 48 14:27:01 -147.840198 0.000195 BFGS: 49 14:27:01 -147.840198 0.000135 BFGS: 50 14:27:01 -147.840198 0.000116 BFGS: 51 14:27:01 -147.840198 0.000094 BFGS: 52 14:27:01 -147.840198 0.000081 BFGS: 53 14:27:01 -147.840198 0.000112 BFGS: 54 14:27:01 -147.840198 0.000104 BFGS: 55 14:27:01 -147.840198 0.000067 BFGS: 56 14:27:01 -147.840198 0.000057 BFGS: 57 14:27:01 -147.840198 0.000089 BFGS: 58 14:27:01 -147.840198 0.000130 BFGS: 59 14:27:01 -147.840198 0.000151 BFGS: 60 14:27:01 -147.840198 0.000121 BFGS: 61 14:27:01 -147.840198 0.000084 BFGS: 62 14:27:01 -147.840198 0.000036 BFGS: 63 14:27:02 -147.840198 0.000025 BFGS: 64 14:27:02 -147.840198 0.000028 BFGS: 65 14:27:02 -147.840198 0.000037 BFGS: 66 14:27:02 -147.840198 0.000053 BFGS: 67 14:27:02 -147.840198 0.000057 BFGS: 68 14:27:02 -147.840198 0.000045 BFGS: 69 14:27:02 -147.840198 0.000029 BFGS: 70 14:27:02 -147.840198 0.000012 BFGS: 71 14:27:02 -147.840198 0.000011 BFGS: 72 14:27:02 -147.840198 0.000009 BFGS: 73 14:27:02 -147.840198 0.000010 BFGS: 74 14:27:02 -147.840198 0.000011 BFGS: 75 14:27:02 -147.840198 0.000008 BFGS: 76 14:27:02 -147.840198 0.000008 BFGS: 77 14:27:02 -147.840198 0.000008 BFGS: 78 14:27:02 -147.840198 0.000009 BFGS: 79 14:27:02 -147.840198 0.000012 BFGS: 80 14:27:02 -147.840198 0.000009 BFGS: 81 14:27:02 -147.840198 0.000003 BFGS: 82 14:27:02 -147.840198 0.000001 BFGS: 83 14:27:02 -147.840198 0.000001 BFGS: 84 14:27:02 -147.840198 0.000001 BFGS: 85 14:27:02 -147.840198 0.000001 BFGS: 86 14:27:02 -147.840198 0.000001 BFGS: 87 14:27:02 -147.840198 0.000000 BFGS: 88 14:27:02 -147.840198 0.000000 BFGS: 89 14:27:02 -147.840198 0.000000 BFGS: 90 14:27:02 -147.840198 0.000000 BFGS: 91 14:27:03 -147.840198 0.000000 BFGS: 92 14:27:03 -147.840198 0.000000 BFGS: 93 14:27:03 -147.840198 0.000000 BFGS: 94 14:27:03 -147.840198 0.000000 BFGS: 95 14:27:03 -147.840198 0.000000 BFGS: 96 14:27:03 -147.840198 0.000000 BFGS: 97 14:27:03 -147.840198 0.000000 BFGS: 98 14:27:03 -147.840198 0.000000 BFGS: 99 14:27:03 -147.840198 0.000000 BFGS: 100 14:27:03 -147.840198 0.000000 BFGS: 101 14:27:03 -147.840198 0.000000 BFGS: 102 14:27:03 -147.840198 0.000000 BFGS: 103 14:27:03 -147.840198 0.000000 BFGS: 104 14:27:03 -147.840198 0.000000 BFGS: 105 14:27:03 -147.840198 0.000000 BFGS: 106 14:27:03 -147.840198 0.000000 BFGS: 107 14:27:03 -147.840198 0.000000 BFGS: 108 14:27:03 -147.840198 0.000000 BFGS: 109 14:27:03 -147.840198 0.000000 BFGS: 110 14:27:03 -147.840198 0.000000 BFGS: 111 14:27:03 -147.840198 0.000000 BFGS: 112 14:27:03 -147.840198 0.000000 BFGS: 113 14:27:03 -147.840198 0.000000 BFGS: 114 14:27:03 -147.840198 0.000000 BFGS: 115 14:27:03 -147.840198 0.000000 BFGS: 116 14:27:03 -147.840198 0.000000 BFGS: 117 14:27:03 -147.840198 0.000000 BFGS: 118 14:27:03 -147.840198 0.000000 BFGS: 119 14:27:03 -147.840198 0.000000 BFGS: 120 14:27:03 -147.840198 0.000000 BFGS: 121 14:27:03 -147.840198 0.000000 BFGS: 122 14:27:03 -147.840198 0.000000 BFGS: 123 14:27:03 -147.840198 0.000000 BFGS: 124 14:27:03 -147.840198 0.000000 BFGS: 125 14:27:03 -147.840198 0.000000 BFGS: 126 14:27:03 -147.840198 0.000000 BFGS: 127 14:27:03 -147.840198 0.000000 BFGS: 128 14:27:03 -147.840198 0.000000 BFGS: 129 14:27:03 -147.840198 0.000000 BFGS: 130 14:27:03 -147.840198 0.000000 BFGS: 131 14:27:03 -147.840198 0.000000 BFGS: 132 14:27:03 -147.840198 0.000000 BFGS: 133 14:27:04 -147.840198 0.000000 BFGS: 134 14:27:04 -147.840198 0.000000 BFGS: 135 14:27:04 -147.840198 0.000000 BFGS: 136 14:27:04 -147.840198 0.000000 BFGS: 137 14:27:04 -147.840198 0.000000 BFGS: 138 14:27:04 -147.840198 0.000000 BFGS: 139 14:27:04 -147.840198 0.000000 BFGS: 140 14:27:04 -147.840198 0.000000 BFGS: 141 14:27:04 -147.840198 0.000000 BFGS: 142 14:27:04 -147.840198 0.000000 BFGS: 143 14:27:04 -147.840198 0.000000 BFGS: 144 14:27:04 -147.840198 0.000000 BFGS: 145 14:27:04 -147.840198 0.000000 BFGS: 146 14:27:04 -147.840198 0.000000 BFGS: 147 14:27:04 -147.840198 0.000000 BFGS: 148 14:27:04 -147.840198 0.000000 BFGS: 149 14:27:04 -147.840198 0.000000 BFGS: 150 14:27:04 -147.840198 0.000000 BFGS: 151 14:27:04 -147.840198 0.000000 BFGS: 152 14:27:04 -147.840198 0.000000 BFGS: 153 14:27:04 -147.840198 0.000000 BFGS: 154 14:27:04 -147.840198 0.000000 BFGS: 155 14:27:04 -147.840198 0.000000 BFGS: 156 14:27:04 -147.840198 0.000000 BFGS: 157 14:27:04 -147.840198 0.000000 BFGS: 158 14:27:04 -147.840198 0.000000 BFGS: 159 14:27:04 -147.840198 0.000000 BFGS: 160 14:27:04 -147.840198 0.000000 BFGS: 161 14:27:04 -147.840198 0.000000 BFGS: 162 14:27:04 -147.840198 0.000000 BFGS: 163 14:27:04 -147.840198 0.000000 BFGS: 164 14:27:04 -147.840198 0.000000 BFGS: 165 14:27:04 -147.840198 0.000000 BFGS: 166 14:27:04 -147.840198 0.000000 BFGS: 167 14:27:05 -147.840198 0.000000 BFGS: 168 14:27:05 -147.840198 0.000000 BFGS: 169 14:27:05 -147.840198 0.000000 BFGS: 170 14:27:05 -147.840198 0.000000 BFGS: 171 14:27:05 -147.840198 0.000000 BFGS: 172 14:27:05 -147.840198 0.000000 BFGS: 173 14:27:05 -147.840198 0.000000 BFGS: 174 14:27:05 -147.840198 0.000000 BFGS: 175 14:27:05 -147.840198 0.000000 BFGS: 176 14:27:05 -147.840198 0.000000 BFGS: 177 14:27:05 -147.840198 0.000000 BFGS: 178 14:27:05 -147.840198 0.000000 BFGS: 179 14:27:05 -147.840198 0.000000 BFGS: 180 14:27:05 -147.840198 0.000000 BFGS: 181 14:27:05 -147.840198 0.000000 BFGS: 182 14:27:05 -147.840198 0.000000 BFGS: 183 14:27:05 -147.840198 0.000000 BFGS: 184 14:27:05 -147.840198 0.000000 BFGS: 185 14:27:05 -147.840198 0.000000 BFGS: 186 14:27:05 -147.840198 0.000000 BFGS: 187 14:27:05 -147.840198 0.000000 BFGS: 188 14:27:05 -147.840198 0.000000 BFGS: 189 14:27:05 -147.840198 0.000000 BFGS: 190 14:27:05 -147.840198 0.000000 BFGS: 191 14:27:05 -147.840198 0.000000 BFGS: 192 14:27:05 -147.840198 0.000000 BFGS: 193 14:27:05 -147.840198 0.000000 BFGS: 194 14:27:05 -147.840198 0.000000 BFGS: 195 14:27:05 -147.840198 0.000000 BFGS: 196 14:27:05 -147.840198 0.000000 BFGS: 197 14:27:05 -147.840198 0.000000 BFGS: 198 14:27:05 -147.840198 0.000000 BFGS: 199 14:27:05 -147.840198 0.000000 BFGS: 200 14:27:05 -147.840198 0.000000 BFGS: 201 14:27:05 -147.840198 0.000000 BFGS: 202 14:27:06 -147.840198 0.000000 BFGS: 203 14:27:06 -147.840198 0.000000 BFGS: 204 14:27:06 -147.840198 0.000000 BFGS: 205 14:27:06 -147.840198 0.000000 BFGS: 206 14:27:06 -147.840198 0.000000 BFGS: 207 14:27:06 -147.840198 0.000000 BFGS: 208 14:27:06 -147.840198 0.000000 BFGS: 209 14:27:06 -147.840198 0.000000 BFGS: 210 14:27:06 -147.840198 0.000000 BFGS: 211 14:27:06 -147.840198 0.000000 BFGS: 212 14:27:06 -147.840198 0.000000 BFGS: 213 14:27:06 -147.840198 0.000000 BFGS: 214 14:27:06 -147.840198 0.000000 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-147.840198 0.000000 BFGS: 2110 14:28:12 -147.840198 0.000000 BFGS: 2111 14:28:12 -147.840198 0.000000 BFGS: 2112 14:28:12 -147.840198 0.000000 BFGS: 2113 14:28:12 -147.840198 0.000000 BFGS: 2114 14:28:12 -147.840198 0.000000 BFGS: 2115 14:28:12 -147.840198 0.000000 BFGS: 2116 14:28:12 -147.840198 0.000000 BFGS: 2117 14:28:12 -147.840198 0.000000 BFGS: 2118 14:28:12 -147.840198 0.000000 BFGS: 2119 14:28:12 -147.840198 0.000000 BFGS: 2120 14:28:12 -147.840198 0.000000 BFGS: 2121 14:28:12 -147.840198 0.000000 BFGS: 2122 14:28:12 -147.840198 0.000000 BFGS: 2123 14:28:12 -147.840198 0.000000 BFGS: 2124 14:28:12 -147.840198 0.000000 BFGS: 2125 14:28:12 -147.840198 0.000000 BFGS: 2126 14:28:12 -147.840198 0.000000 BFGS: 2127 14:28:12 -147.840198 0.000000 BFGS: 2128 14:28:12 -147.840198 0.000000 BFGS: 2129 14:28:12 -147.840198 0.000000 BFGS: 2130 14:28:12 -147.840198 0.000000 BFGS: 2131 14:28:12 -147.840198 0.000000 BFGS: 2132 14:28:12 -147.840198 0.000000 BFGS: 2133 14:28:12 -147.840198 0.000000 BFGS: 2134 14:28:12 -147.840198 0.000000 BFGS: 2135 14:28:12 -147.840198 0.000000 BFGS: 2136 14:28:12 -147.840198 0.000000 BFGS: 2137 14:28:12 -147.840198 0.000000 BFGS: 2138 14:28:12 -147.840198 0.000000 BFGS: 2139 14:28:12 -147.840198 0.000000 BFGS: 2140 14:28:13 -147.840198 0.000000 BFGS: 2141 14:28:13 -147.840198 0.000000 BFGS: 2142 14:28:13 -147.840198 0.000000 BFGS: 2143 14:28:13 -147.840198 0.000000 BFGS: 2144 14:28:13 -147.840198 0.000000 BFGS: 2145 14:28:13 -147.840198 0.000000 BFGS: 2146 14:28:13 -147.840198 0.000000 BFGS: 2147 14:28:13 -147.840198 0.000000 BFGS: 2148 14:28:13 -147.840198 0.000000 BFGS: 2149 14:28:13 -147.840198 0.000000 BFGS: 2150 14:28:13 -147.840198 0.000000 BFGS: 2151 14:28:13 -147.840198 0.000000 BFGS: 2152 14:28:13 -147.840198 0.000000 BFGS: 2153 14:28:13 -147.840198 0.000000 BFGS: 2154 14:28:13 -147.840198 0.000000 BFGS: 2155 14:28:13 -147.840198 0.000000 BFGS: 2156 14:28:13 -147.840198 0.000000 BFGS: 2157 14:28:13 -147.840198 0.000000 BFGS: 2158 14:28:13 -147.840198 0.000000 BFGS: 2159 14:28:13 -147.840198 0.000000 BFGS: 2160 14:28:13 -147.840198 0.000000 BFGS: 2161 14:28:13 -147.840198 0.000000 BFGS: 2162 14:28:13 -147.840198 0.000000 BFGS: 2163 14:28:13 -147.840198 0.000000 BFGS: 2164 14:28:13 -147.840198 0.000000 BFGS: 2165 14:28:13 -147.840198 0.000000 BFGS: 2166 14:28:13 -147.840198 0.000000 BFGS: 2167 14:28:13 -147.840198 0.000000 BFGS: 2168 14:28:13 -147.840198 0.000000 BFGS: 2169 14:28:13 -147.840198 0.000000 BFGS: 2170 14:28:13 -147.840198 0.000000 BFGS: 2171 14:28:13 -147.840198 0.000000 BFGS: 2172 14:28:13 -147.840198 0.000000 BFGS: 2173 14:28:13 -147.840198 0.000000 BFGS: 2174 14:28:13 -147.840198 0.000000 BFGS: 2175 14:28:13 -147.840198 0.000000 BFGS: 2176 14:28:13 -147.840198 0.000000 BFGS: 2177 14:28:13 -147.840198 0.000000 BFGS: 2178 14:28:14 -147.840198 0.000000 BFGS: 2179 14:28:14 -147.840198 0.000000 BFGS: 2180 14:28:14 -147.840198 0.000000 BFGS: 2181 14:28:14 -147.840198 0.000000 BFGS: 2182 14:28:14 -147.840198 0.000000 BFGS: 2183 14:28:14 -147.840198 0.000000 BFGS: 2184 14:28:14 -147.840198 0.000000 Minimization converged after 2184 steps. Maximum force component: 9.925602874327755e-09 eV/Angstrom Maximum stress component: 2.8570798029224524e-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 3.34816912e-42 3.12499652e-02] [0.00000000e+00 9.47498382e-37 7.81249965e-01] [0.00000000e+00 0.00000000e+00 6.97916632e-01] [0.00000000e+00 0.00000000e+00 9.06249965e-01] [8.55657194e-36 0.00000000e+00 5.72916632e-01] [8.59499756e-36 0.00000000e+00 4.47916633e-01] [0.00000000e+00 5.13654488e-36 2.81249966e-01] [0.00000000e+00 0.00000000e+00 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] [0.00000000e+00 1.98571182e-36 5.41666633e-01] [1.19230025e-36 0.00000000e+00 4.16666633e-01] [6.07860644e-37 0.00000000e+00 2.49999966e-01] [0.00000000e+00 9.80068415e-37 6.66666632e-01] [0.00000000e+00 1.19410634e-36 1.24999966e-01] [0.00000000e+00 2.08060970e-36 9.99999965e-01] [0.00000000e+00 0.00000000e+00 7.49999965e-01] [0.00000000e+00 8.94707321e-37 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([[3.822618442511958, -2.3465826351656246e-18, -1.0315037881746933e-34], [-1.911309221255979, 3.310484680190651, -2.063007576763039e-34], [-2.021367916740633e-33, -5.835186076044203e-33, 74.90771731884968]]) forces = [[ 5.62895992e-29 -5.57122548e-29 1.76218291e-09] [-6.43309706e-29 5.57122548e-29 4.17403488e-09] [-3.21654853e-29 2.78561274e-29 4.60845865e-09] [-3.21654853e-29 2.78561274e-29 3.34892351e-09] [ 5.52698774e-44 1.59550380e-43 -2.04818743e-09] [-3.21654853e-29 2.78561274e-29 -6.56853920e-09] [-6.43309706e-29 5.57122548e-29 -2.37601968e-09] [ 8.04137132e-30 2.66638594e-43 -3.42296851e-09] [-3.33535472e-44 -9.62833895e-44 1.23601353e-09] [-9.79010673e-44 -2.82616015e-43 3.62801122e-09] [-4.08912918e-44 -1.18042982e-43 1.51534676e-09] [-6.43309706e-29 5.57122548e-29 3.03475164e-09] [ 9.23852645e-44 2.66693265e-43 -3.42360696e-09] [ 1.20620570e-29 4.31463117e-43 -5.53889310e-09] [ 2.39800949e-43 6.92245654e-43 -8.88652754e-09] [-4.02068566e-30 5.49728377e-43 -7.05696656e-09] [-1.16324080e-43 -3.35798668e-43 4.31073001e-09] [ 1.31532262e-43 3.79700903e-43 -4.87431378e-09] [ 7.67167313e-44 2.21462109e-43 -2.84296351e-09] [-3.21654853e-29 2.78561274e-29 -4.94909450e-09] [-5.44230902e-44 -1.57105916e-43 2.01680724e-09] [-1.93421923e-43 -5.58360951e-43 7.16781671e-09] [-3.21654853e-29 2.78561274e-29 -1.99045191e-09] [-3.21654853e-29 2.78561274e-29 9.56876880e-09] [-8.04137132e-30 -5.95745999e-44 7.64837145e-10] [ 5.62895992e-29 -5.57122548e-29 -9.92560287e-09] [ 1.94347683e-43 5.61033391e-43 -7.20212348e-09] [ 6.43309706e-29 -5.57122548e-29 -9.69286457e-12] [-6.61801788e-44 -1.91045704e-43 2.45250065e-09] [ 4.82482279e-29 -5.57122548e-29 2.27684538e-09] [-1.62811962e-43 -4.69997611e-43 6.03347481e-09] [-1.83842041e-43 -5.30706216e-43 6.81280608e-09] [ 3.19572819e-44 9.22527191e-44 -1.18427082e-09] [-2.49007848e-43 -7.18823682e-43 9.22771621e-09] [-1.60827426e-29 -4.56677596e-43 5.86260924e-09] [-1.60939124e-43 -4.64591196e-43 5.96407133e-09] [ 1.53851022e-43 4.44129610e-43 -5.70140092e-09] [-5.62895992e-29 5.57122548e-29 -2.78987993e-09] [-5.62895992e-29 5.57122548e-29 -6.06959672e-09] [ 5.62895992e-29 -5.57122548e-29 3.32003482e-09] [ 2.26415160e-43 6.53604214e-43 -8.39047787e-09] [ 1.30056134e-43 3.75439689e-43 -4.81961154e-09] [ 7.83336400e-44 2.26129722e-43 -2.90288280e-09] [ 7.89478239e-44 2.27902718e-43 -2.92564319e-09] [ 4.92565456e-44 1.42191388e-43 -1.82534578e-09] [-1.98119666e-43 -5.71922166e-43 7.34190536e-09] [-1.77454111e-43 -5.12265851e-43 6.57608260e-09] [ 3.21654853e-29 -2.78561274e-29 4.72033203e-09]] stress = [-2.13237510e-11 -2.13237510e-11 -2.85707980e-11 1.32546914e-34 -1.50791256e-40 6.47102180e-27] energy per atom = -3.0800041305458943 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4 Parameter sets [5] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 5