element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP48_156_9a8b7c_9a8b7c 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: 7 Parameter values for parameter set 0: ['3.7978', '19.615541', '0.07289522', '0.82289728', '0.69791606', '0.90622884', '0.98955928', '0.53127236', '0.3645816', '0.23957804', '0.15622664', '0.50000013', '0.66667006', '0.3333345', '0.20833788', '0.12499742', '0.04166543', '0.79166501', '0.87499603', '0.95833108', '0.78125005', '0.40623079', '0.28124943', '0.48955945', '0.57289442', '0.11460217', '0.94794117', '0.65624705', '0.083333155', '0.74999902', '0.91666991', '0.25000038', '0.62500206', '0.3749958', '0.5416667', '0.45833339', '0.19793876', '0.031272695', '0.32291822', '0.44794191', '0.61460127', '0.86460371', '0.73957995', '0.41667521', '0.58333096', '0.29167503', '0.7083297', '0.16667606', '0.99999928', '0.83332943'] Parameter values for parameter set 1: ['3.7981', '19.611148', '0.031246702', '0.94789525', '0.8645589', '0.78123023', '0.65624929', '0.53127042', '0.40627163', '0.28127267', '0.15624998', '0.83332824', '0.25000049', '0.37500054', '0.12500031', '0.50000094', '3.2889655e-06', '0.62499979', '0.91667273', '0.74999609', '0.69791746', '0.82293944', '0.11457997', '0.98960072', '0.5729147', '0.23956145', '0.4895593', '0.32291674', '0.66666877', '0.95833683', '0.54167003', '0.45833036', '0.79166973', '0.20833093', '0.083335903', '0.29166911', '0.90627187', '0.072916226', '0.19791845', '0.36456055', '0.44791573', '0.61457945', '0.73958093', '0.70833367', '0.58333412', '0.041670877', '0.16666912', '0.87500081', '0.41666979', '0.33332947'] Parameter values for parameter set 2: ['3.7986', '19.608092', '0.072916061', '0.7812496', '0.69790364', '0.90623607', '0.98956427', '0.57291698', '0.44791571', '0.32293364', '0.19791794', '0.41667189', '0.29167061', '0.54167149', '0.16666908', '0.041669162', '0.66666819', '0.75000033', '0.87499746', '0.95833282', '0.73959735', '0.2812349', '0.36457788', '0.4895782', '0.15624984', '0.6145802', '0.031266232', '0.86458192', '0', '0.83332895', '0.12500002', '0.7083312', '0.249998', '0.33333308', '0.58333162', '0.45833309', '0.11457949', '0.23958047', '0.82291893', '0.40624794', '0.5312483', '0.94793601', '0.65625064', '0.50000232', '0.37500146', '0.62500063', '0.2083327', '0.083333318', '0.79166967', '0.91667016'] Parameter values for parameter set 3: ['3.7978', '19.615093', '0.031270821', '0.90627098', '0.78127105', '0.65624741', '0.5728958', '0.48955933', '0.40623138', '0.28127264', '0.15627204', '0.54167242', '0.45832792', '0.37499583', '0.62500212', '0.25000094', '0.75000059', '0.12500085', '0', '0.87500007', '0.98956063', '0.07291622', '0.82291634', '0.73956085', '0.23956237', '0.61460023', '0.32291762', '0.44793887', '0.95833054', '0.79166901', '0.70833161', '0.58333631', '0.41666921', '0.29166928', '0.20833076', '0.041669459', '0.86456094', '0.11456132', '0.9479161', '0.19791765', '0.69791702', '0.3645818', '0.53127073', '0.083330239', '0.66666974', '0.16667014', '0.50000045', '0.83332937', '0.91666953', '0.33333272'] Parameter values for parameter set 4: ['3.7986', '19.607461', '0.031268918', '0.9062485', '0.78124739', '0.69789905', '0.57291647', '0.48956022', '0.36457782', '0.2812314', '0.1562503', '0.54167438', '0.45832735', '0.33333264', '0.66666992', '0.24999629', '0.75000147', '0.12500003', '2.7897206e-06', '0.87500122', '0.98956008', '0.072915013', '0.73960044', '0.1979183', '0.61458054', '0.32293717', '0.86457893', '0.44791588', '0.41666973', '0.95833316', '0.83333584', '0.70833559', '0.58333298', '0.2916701', '0.16666832', '0.04167108', '0.53127013', '0.82291626', '0.11457988', '0.94791647', '0.65625066', '0.23958128', '0.40624819', '0.62499845', '0.083333889', '0.50000115', '0.79167084', '0.20833239', '0.9166712', '0.37499988'] Parameter values for parameter set 5: ['3.7986', '19.607724', '0.072915703', '0.82290415', '0.69793468', '0.90623453', '0.98956372', '0.57291733', '0.44791636', '0.32291668', '0.1979169', '0.41667048', '0.29167014', '0.54166996', '0.16667009', '0.041669534', '0.66667036', '0.79166696', '0.87499769', '0.95833256', '0.73957994', '0.031265959', '0.15624898', '0.28124904', '0.40624856', '0.53124914', '0.8645985', '0.65623478', '0', '0.12500089', '0.83332928', '0.2500008', '0.70833086', '0.37500105', '0.6249985', '0.50000092', '0.78125131', '0.11457899', '0.23957923', '0.3645788', '0.94793551', '0.4895788', '0.61458003', '0.45833515', '0.58333413', '0.33333493', '0.74999894', '0.20833474', '0.083334203', '0.91666947'] Parameter values for parameter set 6: ['3.7982', '19.615686', '0.11456021', '0.197918', '0.94791426', '0.36460256', '0.86455764', '0.48955902', '0.7395785', '0.57289498', '0.65622712', '0.33333662', '0.16666837', '0.45833054', '0.083330164', '0.54166504', '0.62499641', '0.70833801', '0.83333197', '0.91667123', '0.69794089', '0.53127441', '0.82291637', '0.40624729', '0.32289336', '0.98955751', '0.23956045', '0.072916433', '0.66667129', '0.79167014', '0.49999956', '0.37500197', '0.95833105', '0.20832892', '0.041671306', '0.29166647', '0.90627195', '0.031272897', '0.15627556', '0.28127392', '0.44791724', '0.61460471', '0.78124864', '0.58332714', '0.74999974', '2.4190176e-06', '0.12500004', '0.87500222', '0.41667554', '0.24999992'] 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. 0.07289522] [0. 0. 0.82289728] [0. 0. 0.69791606] [0. 0. 0.90622884] [0. 0. 0.98955928] [0. 0. 0.53127236] [0. 0. 0.3645816 ] [0. 0. 0.23957804] [0. 0. 0.15622664] [0.33333333 0.66666667 0.78125005] [0.33333333 0.66666667 0.40623079] [0.33333333 0.66666667 0.28124943] [0.33333333 0.66666667 0.48955945] [0.33333333 0.66666667 0.57289442] [0.33333333 0.66666667 0.11460217] [0.33333333 0.66666667 0.94794117] [0.33333333 0.66666667 0.65624705] [0.66666667 0.33333333 0.19793876] [0.66666667 0.33333333 0.0312727 ] [0.66666667 0.33333333 0.32291822] [0.66666667 0.33333333 0.44794191] [0.66666667 0.33333333 0.61460127] [0.66666667 0.33333333 0.86460371] [0.66666667 0.33333333 0.73957995] [0. 0. 0.50000013] [0. 0. 0.66667006] [0. 0. 0.3333345 ] [0. 0. 0.20833788] [0. 0. 0.12499742] [0. 0. 0.04166543] [0. 0. 0.79166501] [0. 0. 0.87499603] [0. 0. 0.95833108] [0.33333333 0.66666667 0.08333316] [0.33333333 0.66666667 0.74999902] [0.33333333 0.66666667 0.91666991] [0.33333333 0.66666667 0.25000038] [0.33333333 0.66666667 0.62500206] [0.33333333 0.66666667 0.3749958 ] [0.33333333 0.66666667 0.5416667 ] [0.33333333 0.66666667 0.45833339] [0.66666667 0.33333333 0.41667521] [0.66666667 0.33333333 0.58333096] [0.66666667 0.33333333 0.29167503] [0.66666667 0.33333333 0.7083297 ] [0.66666667 0.33333333 0.16667606] [0.66666667 0.33333333 0.99999928] [0.66666667 0.33333333 0.83332943]] spacegroup = 156 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 74.4959]] ========================================= Step Time Energy fmax BFGS: 0 14:35:26 -147.753965 0.207753 BFGS: 1 14:35:26 -147.755968 0.202748 BFGS: 2 14:35:26 -147.773792 0.208049 BFGS: 3 14:35:26 -147.784135 0.213722 BFGS: 4 14:35:26 -147.800511 0.234881 BFGS: 5 14:35:26 -147.815457 0.212089 BFGS: 6 14:35:26 -147.827303 0.159369 BFGS: 7 14:35:26 -147.834632 0.092990 BFGS: 8 14:35:26 -147.836909 0.085565 BFGS: 9 14:35:26 -147.838718 0.056761 BFGS: 10 14:35:26 -147.839721 0.046374 BFGS: 11 14:35:26 -147.840003 0.024018 BFGS: 12 14:35:26 -147.840093 0.012159 BFGS: 13 14:35:26 -147.840126 0.007992 BFGS: 14 14:35:26 -147.840137 0.005767 BFGS: 15 14:35:26 -147.840142 0.003763 BFGS: 16 14:35:26 -147.840144 0.003470 BFGS: 17 14:35:26 -147.840147 0.003456 BFGS: 18 14:35:26 -147.840149 0.003073 BFGS: 19 14:35:26 -147.840150 0.002709 BFGS: 20 14:35:26 -147.840151 0.002517 BFGS: 21 14:35:26 -147.840152 0.002401 BFGS: 22 14:35:26 -147.840153 0.002367 BFGS: 23 14:35:26 -147.840155 0.002766 BFGS: 24 14:35:26 -147.840157 0.003050 BFGS: 25 14:35:26 -147.840160 0.002579 BFGS: 26 14:35:26 -147.840162 0.002824 BFGS: 27 14:35:26 -147.840165 0.002988 BFGS: 28 14:35:26 -147.840168 0.004122 BFGS: 29 14:35:27 -147.840173 0.005875 BFGS: 30 14:35:27 -147.840178 0.005768 BFGS: 31 14:35:27 -147.840183 0.003577 BFGS: 32 14:35:27 -147.840185 0.002697 BFGS: 33 14:35:27 -147.840187 0.002619 BFGS: 34 14:35:27 -147.840189 0.002508 BFGS: 35 14:35:27 -147.840191 0.003260 BFGS: 36 14:35:27 -147.840194 0.003186 BFGS: 37 14:35:27 -147.840195 0.002087 BFGS: 38 14:35:27 -147.840196 0.001815 BFGS: 39 14:35:27 -147.840196 0.001868 BFGS: 40 14:35:27 -147.840197 0.001520 BFGS: 41 14:35:27 -147.840197 0.001328 BFGS: 42 14:35:27 -147.840198 0.000896 BFGS: 43 14:35:27 -147.840198 0.000806 BFGS: 44 14:35:27 -147.840198 0.000541 BFGS: 45 14:35:27 -147.840198 0.000506 BFGS: 46 14:35:27 -147.840198 0.000664 BFGS: 47 14:35:27 -147.840198 0.000654 BFGS: 48 14:35:27 -147.840198 0.000427 BFGS: 49 14:35:27 -147.840198 0.000263 BFGS: 50 14:35:27 -147.840198 0.000192 BFGS: 51 14:35:27 -147.840198 0.000178 BFGS: 52 14:35:27 -147.840198 0.000225 BFGS: 53 14:35:27 -147.840198 0.000220 BFGS: 54 14:35:27 -147.840198 0.000158 BFGS: 55 14:35:27 -147.840198 0.000104 BFGS: 56 14:35:27 -147.840198 0.000081 BFGS: 57 14:35:28 -147.840198 0.000083 BFGS: 58 14:35:28 -147.840198 0.000133 BFGS: 59 14:35:28 -147.840198 0.000178 BFGS: 60 14:35:28 -147.840198 0.000158 BFGS: 61 14:35:28 -147.840198 0.000135 BFGS: 62 14:35:28 -147.840198 0.000115 BFGS: 63 14:35:28 -147.840198 0.000114 BFGS: 64 14:35:28 -147.840198 0.000102 BFGS: 65 14:35:28 -147.840198 0.000102 BFGS: 66 14:35:28 -147.840198 0.000104 BFGS: 67 14:35:28 -147.840198 0.000075 BFGS: 68 14:35:28 -147.840198 0.000091 BFGS: 69 14:35:28 -147.840198 0.000075 BFGS: 70 14:35:28 -147.840198 0.000064 BFGS: 71 14:35:28 -147.840198 0.000044 BFGS: 72 14:35:28 -147.840198 0.000022 BFGS: 73 14:35:29 -147.840198 0.000011 BFGS: 74 14:35:29 -147.840198 0.000007 BFGS: 75 14:35:29 -147.840198 0.000006 BFGS: 76 14:35:29 -147.840198 0.000008 BFGS: 77 14:35:29 -147.840198 0.000012 BFGS: 78 14:35:29 -147.840198 0.000015 BFGS: 79 14:35:29 -147.840198 0.000015 BFGS: 80 14:35:29 -147.840198 0.000013 BFGS: 81 14:35:30 -147.840198 0.000007 BFGS: 82 14:35:30 -147.840198 0.000003 BFGS: 83 14:35:30 -147.840198 0.000002 BFGS: 84 14:35:30 -147.840198 0.000002 BFGS: 85 14:35:30 -147.840198 0.000003 BFGS: 86 14:35:30 -147.840198 0.000004 BFGS: 87 14:35:30 -147.840198 0.000004 BFGS: 88 14:35:30 -147.840198 0.000005 BFGS: 89 14:35:30 -147.840198 0.000007 BFGS: 90 14:35:30 -147.840198 0.000007 BFGS: 91 14:35:30 -147.840198 0.000007 BFGS: 92 14:35:30 -147.840198 0.000007 BFGS: 93 14:35:30 -147.840198 0.000008 BFGS: 94 14:35:30 -147.840198 0.000007 BFGS: 95 14:35:30 -147.840198 0.000004 BFGS: 96 14:35:30 -147.840198 0.000002 BFGS: 97 14:35:30 -147.840198 0.000001 BFGS: 98 14:35:30 -147.840198 0.000001 BFGS: 99 14:35:30 -147.840198 0.000001 BFGS: 100 14:35:31 -147.840198 0.000001 BFGS: 101 14:35:31 -147.840198 0.000001 BFGS: 102 14:35:31 -147.840198 0.000001 BFGS: 103 14:35:31 -147.840198 0.000001 BFGS: 104 14:35:31 -147.840198 0.000001 BFGS: 105 14:35:31 -147.840198 0.000001 BFGS: 106 14:35:31 -147.840198 0.000001 BFGS: 107 14:35:31 -147.840198 0.000001 BFGS: 108 14:35:31 -147.840198 0.000000 BFGS: 109 14:35:31 -147.840198 0.000000 BFGS: 110 14:35:31 -147.840198 0.000000 BFGS: 111 14:35:31 -147.840198 0.000000 BFGS: 112 14:35:31 -147.840198 0.000000 BFGS: 113 14:35:31 -147.840198 0.000000 BFGS: 114 14:35:31 -147.840198 0.000000 BFGS: 115 14:35:31 -147.840198 0.000000 BFGS: 116 14:35:31 -147.840198 0.000000 BFGS: 117 14:35:31 -147.840198 0.000000 BFGS: 118 14:35:31 -147.840198 0.000000 BFGS: 119 14:35:31 -147.840198 0.000000 BFGS: 120 14:35:31 -147.840198 0.000000 BFGS: 121 14:35:31 -147.840198 0.000000 BFGS: 122 14:35:31 -147.840198 0.000000 BFGS: 123 14:35:31 -147.840198 0.000000 BFGS: 124 14:35:31 -147.840198 0.000000 BFGS: 125 14:35:31 -147.840198 0.000000 BFGS: 126 14:35:31 -147.840198 0.000000 BFGS: 127 14:35:31 -147.840198 0.000000 BFGS: 128 14:35:31 -147.840198 0.000000 BFGS: 129 14:35:31 -147.840198 0.000000 BFGS: 130 14:35:31 -147.840198 0.000000 BFGS: 131 14:35:31 -147.840198 0.000000 BFGS: 132 14:35:31 -147.840198 0.000000 BFGS: 133 14:35:31 -147.840198 0.000000 BFGS: 134 14:35:31 -147.840198 0.000000 BFGS: 135 14:35:31 -147.840198 0.000000 BFGS: 136 14:35:31 -147.840198 0.000000 BFGS: 137 14:35:31 -147.840198 0.000000 BFGS: 138 14:35:31 -147.840198 0.000000 BFGS: 139 14:35:31 -147.840198 0.000000 BFGS: 140 14:35:31 -147.840198 0.000000 BFGS: 141 14:35:31 -147.840198 0.000000 BFGS: 142 14:35:32 -147.840198 0.000000 BFGS: 143 14:35:32 -147.840198 0.000000 BFGS: 144 14:35:32 -147.840198 0.000000 BFGS: 145 14:35:32 -147.840198 0.000000 BFGS: 146 14:35:32 -147.840198 0.000000 BFGS: 147 14:35:32 -147.840198 0.000000 BFGS: 148 14:35:32 -147.840198 0.000000 BFGS: 149 14:35:32 -147.840198 0.000000 BFGS: 150 14:35:32 -147.840198 0.000000 BFGS: 151 14:35:32 -147.840198 0.000000 BFGS: 152 14:35:32 -147.840198 0.000000 BFGS: 153 14:35:32 -147.840198 0.000000 BFGS: 154 14:35:32 -147.840198 0.000000 BFGS: 155 14:35:32 -147.840198 0.000000 BFGS: 156 14:35:32 -147.840198 0.000000 BFGS: 157 14:35:32 -147.840198 0.000000 BFGS: 158 14:35:32 -147.840198 0.000000 BFGS: 159 14:35:32 -147.840198 0.000000 BFGS: 160 14:35:32 -147.840198 0.000000 BFGS: 161 14:35:32 -147.840198 0.000000 BFGS: 162 14:35:32 -147.840198 0.000000 BFGS: 163 14:35:32 -147.840198 0.000000 BFGS: 164 14:35:32 -147.840198 0.000000 BFGS: 165 14:35:32 -147.840198 0.000000 BFGS: 166 14:35:32 -147.840198 0.000000 BFGS: 167 14:35:32 -147.840198 0.000000 BFGS: 168 14:35:32 -147.840198 0.000000 BFGS: 169 14:35:32 -147.840198 0.000000 BFGS: 170 14:35:32 -147.840198 0.000000 BFGS: 171 14:35:32 -147.840198 0.000000 BFGS: 172 14:35:32 -147.840198 0.000000 BFGS: 173 14:35:32 -147.840198 0.000000 BFGS: 174 14:35:32 -147.840198 0.000000 Minimization converged after 174 steps. Maximum force component: 9.67067510615728e-09 eV/Angstrom Maximum stress component: 3.537547832695407e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', '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 7.29166665e-02] [0.00000000e+00 0.00000000e+00 8.22916666e-01] [2.43568646e-36 3.63604225e-35 6.97916666e-01] [0.00000000e+00 0.00000000e+00 9.06250000e-01] [3.26194556e-36 0.00000000e+00 9.89583333e-01] [2.03548416e-35 2.18162535e-35 5.31250000e-01] [0.00000000e+00 2.90883380e-35 3.64583333e-01] [0.00000000e+00 0.00000000e+00 2.39583333e-01] [0.00000000e+00 0.00000000e+00 1.56250000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-01] [3.33333333e-01 6.66666667e-01 4.06250000e-01] [3.33333333e-01 6.66666667e-01 2.81250000e-01] [3.33333333e-01 6.66666667e-01 4.89583333e-01] [3.33333333e-01 6.66666667e-01 5.72916666e-01] [3.33333333e-01 6.66666667e-01 1.14583333e-01] [3.33333333e-01 6.66666667e-01 9.47916666e-01] [3.33333333e-01 6.66666667e-01 6.56250000e-01] [6.66666667e-01 3.33333333e-01 1.97916666e-01] [6.66666667e-01 3.33333333e-01 3.12499998e-02] [6.66666667e-01 3.33333333e-01 3.22916666e-01] [6.66666667e-01 3.33333333e-01 4.47916666e-01] [6.66666667e-01 3.33333333e-01 6.14583333e-01] [6.66666667e-01 3.33333333e-01 8.64583333e-01] [6.66666667e-01 3.33333333e-01 7.39583333e-01] [2.90883380e-35 5.81766759e-35 5.00000000e-01] [0.00000000e+00 0.00000000e+00 6.66666666e-01] [0.00000000e+00 1.27261479e-35 3.33333333e-01] [0.00000000e+00 0.00000000e+00 2.08333333e-01] [4.66683713e-36 1.09081267e-35 1.25000000e-01] [0.00000000e+00 0.00000000e+00 4.16666665e-02] [0.00000000e+00 0.00000000e+00 7.91666666e-01] [0.00000000e+00 0.00000000e+00 8.75000000e-01] [0.00000000e+00 0.00000000e+00 9.58333333e-01] [3.33333333e-01 6.66666667e-01 8.33333331e-02] [3.33333333e-01 6.66666667e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.16666666e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 5.41666666e-01] [3.33333333e-01 6.66666667e-01 4.58333333e-01] [6.66666667e-01 3.33333333e-01 4.16666666e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 3.33333333e-01 2.91666667e-01] [6.66666667e-01 3.33333333e-01 7.08333333e-01] [6.66666667e-01 3.33333333e-01 1.66666666e-01] [6.66666667e-01 3.33333333e-01 1.00000000e+00] [6.66666667e-01 3.33333333e-01 8.33333333e-01]] cellpar = Cell([[3.822618442480261, -2.2251643799183507e-18, -2.645869172611105e-21], [-1.9113092212401306, 3.31048468016281, -5.2917383452222104e-21], [-5.184917581450452e-20, -1.4967567806882235e-19, 74.90771732330923]]) forces = [[-6.16226066e-31 -1.77889142e-30 8.90276214e-10] [-4.39677277e-30 -6.59886185e-30 4.17382850e-09] [ 5.72688156e-30 1.79829230e-29 -8.99985710e-09] [ 1.43634458e-30 4.14636966e-30 -2.07512062e-09] [ 1.41939975e-30 2.64661417e-30 -1.32454270e-09] [ 5.29683381e-30 1.52906421e-29 -7.65245972e-09] [-4.11611766e-30 -1.18822082e-29 5.94665148e-09] [-9.74310467e-31 -2.81259205e-30 1.40760913e-09] [ 1.37763715e-30 -3.56747195e-30 9.14084704e-10] [-3.15330589e-30 -9.10281003e-30 4.55565479e-09] [-6.17587310e-30 -1.78282100e-29 8.92242835e-09] [ 5.10344203e-30 1.47323681e-29 -7.37306209e-09] [ 5.46259143e-30 1.57691432e-29 -7.89193363e-09] [-1.39994373e-30 -4.04128944e-30 2.02253146e-09] [ 1.61857540e-30 4.67242470e-30 -2.33839374e-09] [-1.52968540e-30 -4.41582138e-30 2.20997228e-09] [-3.09551589e-30 -8.93598466e-30 4.47216423e-09] [-5.21183660e-30 -8.95174847e-30 5.35137028e-09] [ 2.75352288e-30 1.85520802e-30 -1.79978694e-09] [ 4.01652232e-30 1.26828312e-29 -6.34733676e-09] [-3.48304122e-31 -1.00546739e-30 5.03203113e-10] [-6.69379006e-30 -1.93233075e-29 9.67067511e-09] [ 2.29587822e-30 5.34101673e-31 -1.13861699e-09] [ 3.92569424e-30 1.13325031e-29 -5.67154230e-09] [ 5.63794796e-30 1.62753539e-29 -8.14527532e-09] [ 2.15697959e-30 6.22666374e-30 -3.11623888e-09] [-2.05547946e-30 1.59869777e-31 7.91307270e-10] [-1.29218845e-30 -1.12745946e-29 4.77124420e-09] [ 5.05804572e-31 1.46013203e-30 -7.30747698e-10] [-7.32179728e-32 -2.11362082e-31 1.05779718e-10] [-3.66849934e-30 -1.05900454e-29 5.29996683e-09] [ 1.53580640e-30 4.43349118e-30 -2.21881543e-09] [-6.95328607e-31 -2.00724079e-30 1.00455751e-09] [ 1.75669027e-31 5.07112800e-31 -2.53793153e-10] [ 7.17075854e-31 2.07001969e-30 -1.03597626e-09] [-3.60467074e-31 -1.04057881e-30 5.20775215e-10] [ 1.49698208e-30 4.32141504e-30 -2.16272503e-09] [-5.72907944e-30 -1.65384278e-29 8.27693510e-09] [-6.12169371e-30 -1.76718076e-29 8.84415412e-09] [ 1.64412507e-30 4.74618026e-30 -2.37530595e-09] [ 3.33121168e-30 9.61637979e-30 -4.81267944e-09] [ 5.01394155e-30 -1.57034688e-29 4.37379861e-09] [-5.05839277e-30 -1.46023221e-29 7.30797838e-09] [ 6.31727745e-30 1.82364092e-29 -9.12671853e-09] [ 5.23398994e-30 1.58346475e-29 -7.92471638e-09] [-1.89576879e-30 -4.02177314e-30 2.01276419e-09] [ 6.14913711e-32 6.27103816e-30 -2.26713001e-09] [ 7.49463971e-32 -6.60259623e-30 2.43306384e-09]] stress = [-3.53754783e-12 -3.53754783e-12 -1.30750353e-12 -5.10983495e-28 -1.77009875e-28 1.53997100e-28] energy per atom = -3.08000413054592 =============================================== ==== 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. 0.0312467 ] [0. 0. 0.94789525] [0. 0. 0.8645589 ] [0. 0. 0.78123023] [0. 0. 0.65624929] [0. 0. 0.53127042] [0. 0. 0.40627163] [0. 0. 0.28127267] [0. 0. 0.15624998] [0.33333333 0.66666667 0.69791746] [0.33333333 0.66666667 0.82293944] [0.33333333 0.66666667 0.11457997] [0.33333333 0.66666667 0.98960072] [0.33333333 0.66666667 0.5729147 ] [0.33333333 0.66666667 0.23956145] [0.33333333 0.66666667 0.4895593 ] [0.33333333 0.66666667 0.32291674] [0.66666667 0.33333333 0.90627187] [0.66666667 0.33333333 0.07291623] [0.66666667 0.33333333 0.19791845] [0.66666667 0.33333333 0.36456055] [0.66666667 0.33333333 0.44791573] [0.66666667 0.33333333 0.61457945] [0.66666667 0.33333333 0.73958093] [0. 0. 0.83332824] [0. 0. 0.25000049] [0. 0. 0.37500054] [0. 0. 0.12500031] [0. 0. 0.50000094] [0. 0. 0. ] [0. 0. 0.62499979] [0. 0. 0.91667273] [0. 0. 0.74999609] [0.33333333 0.66666667 0.66666877] [0.33333333 0.66666667 0.95833683] [0.33333333 0.66666667 0.54167003] [0.33333333 0.66666667 0.45833036] [0.33333333 0.66666667 0.79166973] [0.33333333 0.66666667 0.20833093] [0.33333333 0.66666667 0.0833359 ] [0.33333333 0.66666667 0.29166911] [0.66666667 0.33333333 0.70833367] [0.66666667 0.33333333 0.58333412] [0.66666667 0.33333333 0.04167088] [0.66666667 0.33333333 0.16666912] [0.66666667 0.33333333 0.87500081] [0.66666667 0.33333333 0.41666979] [0.66666667 0.33333333 0.33332947]] spacegroup = 156 cell = [[3.7981, 0, 0], [-1.89905, 3.2892510861137, 0], [0, 0, 74.4851]] ========================================= Step Time Energy fmax BFGS: 0 14:35:37 -147.754333 0.205500 BFGS: 1 14:35:37 -147.756221 0.201299 BFGS: 2 14:35:37 -147.777760 0.196283 BFGS: 3 14:35:38 -147.792073 0.242626 BFGS: 4 14:35:38 -147.806087 0.261343 BFGS: 5 14:35:38 -147.819752 0.231655 BFGS: 6 14:35:38 -147.831081 0.173731 BFGS: 7 14:35:38 -147.837081 0.096265 BFGS: 8 14:35:38 -147.838149 0.082908 BFGS: 9 14:35:38 -147.839359 0.047297 BFGS: 10 14:35:38 -147.839761 0.036200 BFGS: 11 14:35:38 -147.840027 0.022116 BFGS: 12 14:35:38 -147.840106 0.011685 BFGS: 13 14:35:38 -147.840134 0.009469 BFGS: 14 14:35:38 -147.840146 0.007088 BFGS: 15 14:35:38 -147.840156 0.005697 BFGS: 16 14:35:38 -147.840162 0.005969 BFGS: 17 14:35:38 -147.840167 0.004195 BFGS: 18 14:35:38 -147.840169 0.002021 BFGS: 19 14:35:38 -147.840169 0.001946 BFGS: 20 14:35:39 -147.840170 0.002013 BFGS: 21 14:35:39 -147.840170 0.002130 BFGS: 22 14:35:39 -147.840171 0.002245 BFGS: 23 14:35:39 -147.840172 0.002294 BFGS: 24 14:35:39 -147.840172 0.002217 BFGS: 25 14:35:39 -147.840173 0.002197 BFGS: 26 14:35:39 -147.840175 0.002313 BFGS: 27 14:35:39 -147.840176 0.002845 BFGS: 28 14:35:39 -147.840178 0.003698 BFGS: 29 14:35:39 -147.840182 0.004671 BFGS: 30 14:35:39 -147.840187 0.003873 BFGS: 31 14:35:39 -147.840190 0.003383 BFGS: 32 14:35:39 -147.840192 0.003257 BFGS: 33 14:35:39 -147.840194 0.002950 BFGS: 34 14:35:39 -147.840195 0.002762 BFGS: 35 14:35:39 -147.840197 0.001915 BFGS: 36 14:35:39 -147.840197 0.000850 BFGS: 37 14:35:39 -147.840198 0.000639 BFGS: 38 14:35:39 -147.840198 0.000592 BFGS: 39 14:35:40 -147.840198 0.000525 BFGS: 40 14:35:40 -147.840198 0.000528 BFGS: 41 14:35:40 -147.840198 0.000605 BFGS: 42 14:35:40 -147.840198 0.000571 BFGS: 43 14:35:40 -147.840198 0.000444 BFGS: 44 14:35:40 -147.840198 0.000336 BFGS: 45 14:35:40 -147.840198 0.000301 BFGS: 46 14:35:40 -147.840198 0.000265 BFGS: 47 14:35:40 -147.840198 0.000221 BFGS: 48 14:35:40 -147.840198 0.000203 BFGS: 49 14:35:40 -147.840198 0.000147 BFGS: 50 14:35:40 -147.840198 0.000146 BFGS: 51 14:35:40 -147.840198 0.000217 BFGS: 52 14:35:40 -147.840198 0.000238 BFGS: 53 14:35:40 -147.840198 0.000213 BFGS: 54 14:35:40 -147.840198 0.000175 BFGS: 55 14:35:40 -147.840198 0.000136 BFGS: 56 14:35:40 -147.840198 0.000108 BFGS: 57 14:35:40 -147.840198 0.000125 BFGS: 58 14:35:40 -147.840198 0.000165 BFGS: 59 14:35:40 -147.840198 0.000153 BFGS: 60 14:35:40 -147.840198 0.000128 BFGS: 61 14:35:40 -147.840198 0.000125 BFGS: 62 14:35:40 -147.840198 0.000133 BFGS: 63 14:35:40 -147.840198 0.000117 BFGS: 64 14:35:40 -147.840198 0.000101 BFGS: 65 14:35:40 -147.840198 0.000065 BFGS: 66 14:35:41 -147.840198 0.000038 BFGS: 67 14:35:41 -147.840198 0.000034 BFGS: 68 14:35:41 -147.840198 0.000034 BFGS: 69 14:35:41 -147.840198 0.000033 BFGS: 70 14:35:41 -147.840198 0.000047 BFGS: 71 14:35:41 -147.840198 0.000057 BFGS: 72 14:35:41 -147.840198 0.000049 BFGS: 73 14:35:41 -147.840198 0.000027 BFGS: 74 14:35:41 -147.840198 0.000014 BFGS: 75 14:35:41 -147.840198 0.000014 BFGS: 76 14:35:41 -147.840198 0.000014 BFGS: 77 14:35:41 -147.840198 0.000022 BFGS: 78 14:35:41 -147.840198 0.000029 BFGS: 79 14:35:41 -147.840198 0.000024 BFGS: 80 14:35:41 -147.840198 0.000011 BFGS: 81 14:35:41 -147.840198 0.000004 BFGS: 82 14:35:41 -147.840198 0.000002 BFGS: 83 14:35:41 -147.840198 0.000001 BFGS: 84 14:35:41 -147.840198 0.000001 BFGS: 85 14:35:41 -147.840198 0.000001 BFGS: 86 14:35:41 -147.840198 0.000001 BFGS: 87 14:35:41 -147.840198 0.000001 BFGS: 88 14:35:41 -147.840198 0.000001 BFGS: 89 14:35:41 -147.840198 0.000001 BFGS: 90 14:35:41 -147.840198 0.000001 BFGS: 91 14:35:41 -147.840198 0.000001 BFGS: 92 14:35:41 -147.840198 0.000001 BFGS: 93 14:35:41 -147.840198 0.000001 BFGS: 94 14:35:41 -147.840198 0.000001 BFGS: 95 14:35:41 -147.840198 0.000001 BFGS: 96 14:35:41 -147.840198 0.000001 BFGS: 97 14:35:41 -147.840198 0.000001 BFGS: 98 14:35:41 -147.840198 0.000001 BFGS: 99 14:35:41 -147.840198 0.000001 BFGS: 100 14:35:41 -147.840198 0.000001 BFGS: 101 14:35:41 -147.840198 0.000001 BFGS: 102 14:35:41 -147.840198 0.000001 BFGS: 103 14:35:41 -147.840198 0.000001 BFGS: 104 14:35:41 -147.840198 0.000001 BFGS: 105 14:35:41 -147.840198 0.000001 BFGS: 106 14:35:41 -147.840198 0.000001 BFGS: 107 14:35:41 -147.840198 0.000001 BFGS: 108 14:35:41 -147.840198 0.000001 BFGS: 109 14:35:41 -147.840198 0.000001 BFGS: 110 14:35:41 -147.840198 0.000001 BFGS: 111 14:35:41 -147.840198 0.000001 BFGS: 112 14:35:41 -147.840198 0.000001 BFGS: 113 14:35:41 -147.840198 0.000001 BFGS: 114 14:35:41 -147.840198 0.000001 BFGS: 115 14:35:41 -147.840198 0.000001 BFGS: 116 14:35:41 -147.840198 0.000001 BFGS: 117 14:35:41 -147.840198 0.000001 BFGS: 118 14:35:41 -147.840198 0.000001 BFGS: 119 14:35:41 -147.840198 0.000001 BFGS: 120 14:35:41 -147.840198 0.000001 BFGS: 121 14:35:41 -147.840198 0.000001 BFGS: 122 14:35:42 -147.840198 0.000001 BFGS: 123 14:35:42 -147.840198 0.000001 BFGS: 124 14:35:42 -147.840198 0.000001 BFGS: 125 14:35:42 -147.840198 0.000001 BFGS: 126 14:35:42 -147.840198 0.000001 BFGS: 127 14:35:42 -147.840198 0.000001 BFGS: 128 14:35:42 -147.840198 0.000001 BFGS: 129 14:35:42 -147.840198 0.000001 BFGS: 130 14:35:42 -147.840198 0.000001 BFGS: 131 14:35:42 -147.840198 0.000001 BFGS: 132 14:35:42 -147.840198 0.000001 BFGS: 133 14:35:42 -147.840198 0.000001 BFGS: 134 14:35:42 -147.840198 0.000001 BFGS: 135 14:35:42 -147.840198 0.000001 BFGS: 136 14:35:42 -147.840198 0.000001 BFGS: 137 14:35:42 -147.840198 0.000001 BFGS: 138 14:35:42 -147.840198 0.000001 BFGS: 139 14:35:42 -147.840198 0.000001 BFGS: 140 14:35:42 -147.840198 0.000001 BFGS: 141 14:35:42 -147.840198 0.000001 BFGS: 142 14:35:42 -147.840198 0.000001 BFGS: 143 14:35:42 -147.840198 0.000001 BFGS: 144 14:35:43 -147.840198 0.000001 BFGS: 145 14:35:43 -147.840198 0.000001 BFGS: 146 14:35:43 -147.840198 0.000001 BFGS: 147 14:35:43 -147.840198 0.000001 BFGS: 148 14:35:43 -147.840198 0.000001 BFGS: 149 14:35:43 -147.840198 0.000001 BFGS: 150 14:35:43 -147.840198 0.000001 BFGS: 151 14:35:43 -147.840198 0.000001 BFGS: 152 14:35:43 -147.840198 0.000001 BFGS: 153 14:35:43 -147.840198 0.000001 BFGS: 154 14:35:43 -147.840198 0.000001 BFGS: 155 14:35:43 -147.840198 0.000001 BFGS: 156 14:35:43 -147.840198 0.000001 BFGS: 157 14:35:43 -147.840198 0.000001 BFGS: 158 14:35:43 -147.840198 0.000001 BFGS: 159 14:35:43 -147.840198 0.000001 BFGS: 160 14:35:43 -147.840198 0.000001 BFGS: 161 14:35:44 -147.840198 0.000001 BFGS: 162 14:35:44 -147.840198 0.000001 BFGS: 163 14:35:44 -147.840198 0.000001 BFGS: 164 14:35:44 -147.840198 0.000001 BFGS: 165 14:35:44 -147.840198 0.000001 BFGS: 166 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2427 14:36:26 -147.840198 0.000000 BFGS: 2428 14:36:26 -147.840198 0.000000 BFGS: 2429 14:36:26 -147.840198 0.000000 BFGS: 2430 14:36:26 -147.840198 0.000000 BFGS: 2431 14:36:26 -147.840198 0.000000 BFGS: 2432 14:36:26 -147.840198 0.000000 BFGS: 2433 14:36:26 -147.840198 0.000000 BFGS: 2434 14:36:26 -147.840198 0.000000 BFGS: 2435 14:36:26 -147.840198 0.000000 BFGS: 2436 14:36:26 -147.840198 0.000000 BFGS: 2437 14:36:26 -147.840198 0.000000 BFGS: 2438 14:36:26 -147.840198 0.000000 BFGS: 2439 14:36:26 -147.840198 0.000000 BFGS: 2440 14:36:26 -147.840198 0.000000 BFGS: 2441 14:36:26 -147.840198 0.000000 BFGS: 2442 14:36:26 -147.840198 0.000000 BFGS: 2443 14:36:26 -147.840198 0.000000 BFGS: 2444 14:36:26 -147.840198 0.000000 BFGS: 2445 14:36:26 -147.840198 0.000000 BFGS: 2446 14:36:26 -147.840198 0.000000 BFGS: 2447 14:36:26 -147.840198 0.000000 BFGS: 2448 14:36:26 -147.840198 0.000000 BFGS: 2449 14:36:26 -147.840198 0.000000 BFGS: 2450 14:36:26 -147.840198 0.000000 BFGS: 2451 14:36:26 -147.840198 0.000000 BFGS: 2452 14:36:26 -147.840198 0.000000 BFGS: 2453 14:36:26 -147.840198 0.000000 BFGS: 2454 14:36:26 -147.840198 0.000000 BFGS: 2455 14:36:26 -147.840198 0.000000 BFGS: 2456 14:36:26 -147.840198 0.000000 Minimization converged after 2456 steps. Maximum force component: 9.940837403243917e-09 eV/Angstrom Maximum stress component: 2.1247119280933576e-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 = [[2.50772335e-37 0.00000000e+00 3.12499321e-02] [7.58409745e-35 0.00000000e+00 9.47916599e-01] [1.18341461e-37 5.85721002e-38 8.64583265e-01] [0.00000000e+00 0.00000000e+00 7.81249931e-01] [7.13578554e-39 2.11650390e-36 6.56249931e-01] [7.96083819e-37 0.00000000e+00 5.31249931e-01] [0.00000000e+00 5.79967127e-36 4.06249931e-01] [1.13282096e-36 0.00000000e+00 2.81249932e-01] [9.78476763e-36 0.00000000e+00 1.56249932e-01] [3.33333333e-01 6.66666667e-01 6.97916597e-01] [3.33333333e-01 6.66666667e-01 8.22916598e-01] [3.33333333e-01 6.66666667e-01 1.14583266e-01] [3.33333333e-01 6.66666667e-01 9.89583265e-01] [3.33333333e-01 6.66666667e-01 5.72916597e-01] [3.33333333e-01 6.66666667e-01 2.39583265e-01] [3.33333333e-01 6.66666667e-01 4.89583264e-01] [3.33333333e-01 6.66666667e-01 3.22916598e-01] [6.66666667e-01 3.33333333e-01 9.06249932e-01] [6.66666667e-01 3.33333333e-01 7.29165989e-02] [6.66666667e-01 3.33333333e-01 1.97916599e-01] [6.66666667e-01 3.33333333e-01 3.64583265e-01] [6.66666667e-01 3.33333333e-01 4.47916598e-01] [6.66666667e-01 3.33333333e-01 6.14583264e-01] [6.66666667e-01 3.33333333e-01 7.39583264e-01] [0.00000000e+00 1.70422576e-36 8.33333265e-01] [0.00000000e+00 2.96928430e-37 2.49999932e-01] [1.16213161e-37 0.00000000e+00 3.74999931e-01] [0.00000000e+00 3.79535788e-36 1.24999932e-01] [1.09878885e-38 3.18178316e-38 4.99999931e-01] [4.02741072e-37 0.00000000e+00 9.99999932e-01] [1.54692441e-36 0.00000000e+00 6.24999931e-01] [6.03975195e-38 0.00000000e+00 9.16666598e-01] [1.27866637e-36 0.00000000e+00 7.49999931e-01] [3.33333333e-01 6.66666667e-01 6.66666597e-01] [3.33333333e-01 6.66666667e-01 9.58333265e-01] [3.33333333e-01 6.66666667e-01 5.41666597e-01] [3.33333333e-01 6.66666667e-01 4.58333264e-01] [3.33333333e-01 6.66666667e-01 7.91666598e-01] [3.33333333e-01 6.66666667e-01 2.08333265e-01] [3.33333333e-01 6.66666667e-01 8.33332655e-02] [3.33333333e-01 6.66666667e-01 2.91666598e-01] [6.66666667e-01 3.33333333e-01 7.08333264e-01] [6.66666667e-01 3.33333333e-01 5.83333264e-01] [6.66666667e-01 3.33333333e-01 4.16665988e-02] [6.66666667e-01 3.33333333e-01 1.66666599e-01] [6.66666667e-01 3.33333333e-01 8.74999932e-01] [6.66666667e-01 3.33333333e-01 4.16666598e-01] [6.66666667e-01 3.33333333e-01 3.33333265e-01]] cellpar = Cell([[3.82261844251335, 1.1570711073049182e-18, -3.15672373504111e-28], [-1.911309221256675, 3.3104846801910504, -6.313447470077632e-28], [-6.186019276110192e-27, -1.7857499471489009e-26, 74.90771731989072]]) forces = [[ 8.20932929e-37 2.36982924e-36 -9.94083740e-09] [-2.56228933e-38 -7.39669219e-38 3.10272627e-10] [-1.79021752e-38 -5.16791282e-38 2.16780940e-10] [-1.24896399e-37 -3.60544848e-37 1.51239492e-09] [-2.60352568e-37 -7.51573126e-37 3.15266017e-09] [-1.68848445e-37 -4.87423475e-37 2.04461884e-09] [-3.27067060e-38 -9.44161275e-38 3.96051900e-10] [ 1.15450271e-37 3.33276225e-37 -1.39800991e-09] [ 5.00046535e-37 1.44351001e-36 -6.05516130e-09] [ 1.20620565e-29 -1.50288937e-36 6.30424278e-09] [ 2.51101575e-37 7.24867809e-37 -3.04063808e-09] [ 3.54350515e-37 1.02292183e-36 -4.29089969e-09] [ 2.57881845e-37 7.44440764e-37 -3.12274170e-09] [ 6.03102843e-29 -5.57122566e-29 7.63013194e-09] [ 6.59235749e-37 1.90304969e-36 -7.98281463e-09] [-3.74394534e-37 -1.08078392e-36 4.53361663e-09] [-6.03102848e-29 5.57122550e-29 -9.68063636e-10] [ 1.83562523e-37 5.29899361e-37 -2.22279450e-09] [-8.04137083e-30 1.41346794e-36 -5.92914237e-09] [-4.82482278e-29 5.57122551e-29 -1.29200438e-09] [ 3.52848424e-38 1.01858566e-37 -4.27271058e-10] [-6.43309709e-29 5.57122537e-29 4.21884239e-09] [-2.99433118e-37 -8.64388957e-37 3.62589419e-09] [-5.93178706e-37 -1.71235943e-36 7.18291697e-09] [-8.69361247e-38 -2.50962975e-37 1.05272654e-09] [ 2.66348523e-37 7.68881957e-37 -3.22526636e-09] [-1.20497318e-37 -3.47845795e-37 1.45912559e-09] [ 6.53457442e-37 1.88636915e-36 -7.91284397e-09] [-1.75117944e-37 -5.05521962e-37 2.12053744e-09] [ 1.94008941e-37 5.60055572e-37 -2.34929221e-09] [-4.39750187e-37 -1.26944944e-36 5.32502102e-09] [ 3.56786791e-37 1.02995475e-36 -4.32040103e-09] [-1.59841589e-37 -4.61422922e-37 1.93555307e-09] [-5.17915152e-37 -1.49509226e-36 6.27153587e-09] [ 5.16181461e-37 1.49008753e-36 -6.25054226e-09] [-5.78650711e-37 -1.67042072e-36 7.00699463e-09] [ 6.43309702e-29 -5.57122559e-29 4.85446249e-09] [-3.95234900e-37 -1.14094488e-36 4.78597671e-09] [ 8.04137165e-30 9.54346376e-37 -4.00324293e-09] [-8.04137082e-30 1.43372027e-36 -6.01409583e-09] [-1.41146130e-37 -4.07453782e-37 1.70916610e-09] [-5.62895994e-29 5.57122543e-29 1.78258797e-09] [ 4.82482272e-29 -5.57122567e-29 8.16406467e-09] [ 2.17596376e-37 6.28146631e-37 -2.63491708e-09] [ 3.98903502e-37 1.15153522e-36 -4.83040053e-09] [ 5.62622188e-38 1.62415036e-37 -6.81290212e-10] [-6.71870400e-39 -1.93952278e-38 8.13581008e-11] [-8.04137142e-30 -2.89680392e-37 1.21513636e-09]] stress = [-1.44359628e-11 -1.44359628e-11 -2.12471193e-11 -9.90669908e-34 -3.43178123e-34 1.05430837e-27] energy per atom = -3.0800041305458943 =============================================== ==== 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. 0.07291606] [0. 0. 0.7812496 ] [0. 0. 0.69790364] [0. 0. 0.90623607] [0. 0. 0.98956427] [0. 0. 0.57291698] [0. 0. 0.44791571] [0. 0. 0.32293364] [0. 0. 0.19791794] [0.33333333 0.66666667 0.73959735] [0.33333333 0.66666667 0.2812349 ] [0.33333333 0.66666667 0.36457788] [0.33333333 0.66666667 0.4895782 ] [0.33333333 0.66666667 0.15624984] [0.33333333 0.66666667 0.6145802 ] [0.33333333 0.66666667 0.03126623] [0.33333333 0.66666667 0.86458192] [0.66666667 0.33333333 0.11457949] [0.66666667 0.33333333 0.23958047] [0.66666667 0.33333333 0.82291893] [0.66666667 0.33333333 0.40624794] [0.66666667 0.33333333 0.5312483 ] [0.66666667 0.33333333 0.94793601] [0.66666667 0.33333333 0.65625064] [0. 0. 0.41667189] [0. 0. 0.29167061] [0. 0. 0.54167149] [0. 0. 0.16666908] [0. 0. 0.04166916] [0. 0. 0.66666819] [0. 0. 0.75000033] [0. 0. 0.87499746] [0. 0. 0.95833282] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.83332895] [0.33333333 0.66666667 0.12500002] [0.33333333 0.66666667 0.7083312 ] [0.33333333 0.66666667 0.249998 ] [0.33333333 0.66666667 0.33333308] [0.33333333 0.66666667 0.58333162] [0.33333333 0.66666667 0.45833309] [0.66666667 0.33333333 0.50000232] [0.66666667 0.33333333 0.37500146] [0.66666667 0.33333333 0.62500063] [0.66666667 0.33333333 0.2083327 ] [0.66666667 0.33333333 0.08333332] [0.66666667 0.33333333 0.79166967] [0.66666667 0.33333333 0.91667016]] spacegroup = 156 cell = [[3.7986, 0, 0], [-1.8993, 3.2896840988156, 0], [0, 0, 74.4833]] ========================================= Step Time Energy fmax BFGS: 0 14:36:30 -147.756810 0.201378 BFGS: 1 14:36:30 -147.758559 0.197652 BFGS: 2 14:36:30 -147.781770 0.186321 BFGS: 3 14:36:30 -147.797990 0.207367 BFGS: 4 14:36:30 -147.811552 0.237396 BFGS: 5 14:36:30 -147.823374 0.224416 BFGS: 6 14:36:30 -147.832851 0.177502 BFGS: 7 14:36:30 -147.838245 0.098415 BFGS: 8 14:36:30 -147.839094 0.064770 BFGS: 9 14:36:30 -147.839719 0.040119 BFGS: 10 14:36:30 -147.839908 0.032605 BFGS: 11 14:36:31 -147.840080 0.021343 BFGS: 12 14:36:31 -147.840145 0.011285 BFGS: 13 14:36:31 -147.840165 0.006301 BFGS: 14 14:36:31 -147.840170 0.004544 BFGS: 15 14:36:31 -147.840174 0.002532 BFGS: 16 14:36:31 -147.840176 0.002519 BFGS: 17 14:36:31 -147.840178 0.002494 BFGS: 18 14:36:31 -147.840179 0.001684 BFGS: 19 14:36:31 -147.840180 0.001561 BFGS: 20 14:36:31 -147.840180 0.001585 BFGS: 21 14:36:31 -147.840180 0.001648 BFGS: 22 14:36:31 -147.840181 0.001732 BFGS: 23 14:36:31 -147.840181 0.001795 BFGS: 24 14:36:31 -147.840182 0.001774 BFGS: 25 14:36:31 -147.840183 0.001806 BFGS: 26 14:36:31 -147.840183 0.002118 BFGS: 27 14:36:31 -147.840184 0.001944 BFGS: 28 14:36:31 -147.840185 0.001538 BFGS: 29 14:36:31 -147.840186 0.001966 BFGS: 30 14:36:31 -147.840188 0.002249 BFGS: 31 14:36:31 -147.840189 0.002080 BFGS: 32 14:36:31 -147.840190 0.002041 BFGS: 33 14:36:31 -147.840191 0.002300 BFGS: 34 14:36:31 -147.840193 0.002806 BFGS: 35 14:36:31 -147.840194 0.002566 BFGS: 36 14:36:31 -147.840196 0.002008 BFGS: 37 14:36:31 -147.840197 0.001539 BFGS: 38 14:36:31 -147.840197 0.001167 BFGS: 39 14:36:31 -147.840197 0.001250 BFGS: 40 14:36:31 -147.840198 0.001027 BFGS: 41 14:36:31 -147.840198 0.000842 BFGS: 42 14:36:31 -147.840198 0.000668 BFGS: 43 14:36:31 -147.840198 0.000402 BFGS: 44 14:36:31 -147.840198 0.000235 BFGS: 45 14:36:31 -147.840198 0.000193 BFGS: 46 14:36:31 -147.840198 0.000208 BFGS: 47 14:36:32 -147.840198 0.000184 BFGS: 48 14:36:32 -147.840198 0.000139 BFGS: 49 14:36:32 -147.840198 0.000132 BFGS: 50 14:36:32 -147.840198 0.000140 BFGS: 51 14:36:32 -147.840198 0.000125 BFGS: 52 14:36:32 -147.840198 0.000099 BFGS: 53 14:36:32 -147.840198 0.000104 BFGS: 54 14:36:32 -147.840198 0.000084 BFGS: 55 14:36:32 -147.840198 0.000048 BFGS: 56 14:36:32 -147.840198 0.000032 BFGS: 57 14:36:32 -147.840198 0.000031 BFGS: 58 14:36:32 -147.840198 0.000032 BFGS: 59 14:36:32 -147.840198 0.000033 BFGS: 60 14:36:32 -147.840198 0.000036 BFGS: 61 14:36:32 -147.840198 0.000032 BFGS: 62 14:36:32 -147.840198 0.000025 BFGS: 63 14:36:32 -147.840198 0.000022 BFGS: 64 14:36:32 -147.840198 0.000020 BFGS: 65 14:36:32 -147.840198 0.000029 BFGS: 66 14:36:32 -147.840198 0.000036 BFGS: 67 14:36:32 -147.840198 0.000036 BFGS: 68 14:36:32 -147.840198 0.000024 BFGS: 69 14:36:32 -147.840198 0.000014 BFGS: 70 14:36:32 -147.840198 0.000009 BFGS: 71 14:36:32 -147.840198 0.000008 BFGS: 72 14:36:32 -147.840198 0.000008 BFGS: 73 14:36:32 -147.840198 0.000009 BFGS: 74 14:36:32 -147.840198 0.000012 BFGS: 75 14:36:32 -147.840198 0.000013 BFGS: 76 14:36:32 -147.840198 0.000013 BFGS: 77 14:36:32 -147.840198 0.000013 BFGS: 78 14:36:32 -147.840198 0.000010 BFGS: 79 14:36:32 -147.840198 0.000009 BFGS: 80 14:36:32 -147.840198 0.000006 BFGS: 81 14:36:32 -147.840198 0.000003 BFGS: 82 14:36:32 -147.840198 0.000001 BFGS: 83 14:36:32 -147.840198 0.000001 BFGS: 84 14:36:32 -147.840198 0.000001 BFGS: 85 14:36:32 -147.840198 0.000000 BFGS: 86 14:36:32 -147.840198 0.000000 BFGS: 87 14:36:33 -147.840198 0.000000 BFGS: 88 14:36:33 -147.840198 0.000000 BFGS: 89 14:36:33 -147.840198 0.000000 BFGS: 90 14:36:33 -147.840198 0.000000 BFGS: 91 14:36:33 -147.840198 0.000000 BFGS: 92 14:36:33 -147.840198 0.000000 BFGS: 93 14:36:33 -147.840198 0.000000 BFGS: 94 14:36:33 -147.840198 0.000000 BFGS: 95 14:36:33 -147.840198 0.000000 BFGS: 96 14:36:33 -147.840198 0.000000 BFGS: 97 14:36:33 -147.840198 0.000000 BFGS: 98 14:36:33 -147.840198 0.000000 BFGS: 99 14:36:33 -147.840198 0.000000 BFGS: 100 14:36:33 -147.840198 0.000000 BFGS: 101 14:36:33 -147.840198 0.000000 BFGS: 102 14:36:33 -147.840198 0.000000 BFGS: 103 14:36:33 -147.840198 0.000000 BFGS: 104 14:36:33 -147.840198 0.000000 BFGS: 105 14:36:33 -147.840198 0.000000 BFGS: 106 14:36:33 -147.840198 0.000000 BFGS: 107 14:36:33 -147.840198 0.000000 BFGS: 108 14:36:33 -147.840198 0.000000 BFGS: 109 14:36:33 -147.840198 0.000000 BFGS: 110 14:36:33 -147.840198 0.000000 BFGS: 111 14:36:33 -147.840198 0.000000 BFGS: 112 14:36:33 -147.840198 0.000000 BFGS: 113 14:36:33 -147.840198 0.000000 BFGS: 114 14:36:33 -147.840198 0.000000 BFGS: 115 14:36:33 -147.840198 0.000000 BFGS: 116 14:36:33 -147.840198 0.000000 BFGS: 117 14:36:33 -147.840198 0.000000 BFGS: 118 14:36:33 -147.840198 0.000000 BFGS: 119 14:36:33 -147.840198 0.000000 BFGS: 120 14:36:33 -147.840198 0.000000 BFGS: 121 14:36:33 -147.840198 0.000000 BFGS: 122 14:36:33 -147.840198 0.000000 BFGS: 123 14:36:33 -147.840198 0.000000 BFGS: 124 14:36:33 -147.840198 0.000000 BFGS: 125 14:36:33 -147.840198 0.000000 BFGS: 126 14:36:33 -147.840198 0.000000 BFGS: 127 14:36:33 -147.840198 0.000000 BFGS: 128 14:36:34 -147.840198 0.000000 BFGS: 129 14:36:34 -147.840198 0.000000 BFGS: 130 14:36:34 -147.840198 0.000000 BFGS: 131 14:36:34 -147.840198 0.000000 BFGS: 132 14:36:34 -147.840198 0.000000 BFGS: 133 14:36:34 -147.840198 0.000000 BFGS: 134 14:36:34 -147.840198 0.000000 BFGS: 135 14:36:34 -147.840198 0.000000 BFGS: 136 14:36:34 -147.840198 0.000000 BFGS: 137 14:36:34 -147.840198 0.000000 BFGS: 138 14:36:34 -147.840198 0.000000 BFGS: 139 14:36:34 -147.840198 0.000000 BFGS: 140 14:36:34 -147.840198 0.000000 BFGS: 141 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0.000000 BFGS: 2403 14:37:25 -147.840198 0.000000 BFGS: 2404 14:37:25 -147.840198 0.000000 BFGS: 2405 14:37:25 -147.840198 0.000000 BFGS: 2406 14:37:25 -147.840198 0.000000 BFGS: 2407 14:37:25 -147.840198 0.000000 BFGS: 2408 14:37:25 -147.840198 0.000000 BFGS: 2409 14:37:25 -147.840198 0.000000 BFGS: 2410 14:37:25 -147.840198 0.000000 BFGS: 2411 14:37:25 -147.840198 0.000000 BFGS: 2412 14:37:25 -147.840198 0.000000 BFGS: 2413 14:37:25 -147.840198 0.000000 BFGS: 2414 14:37:25 -147.840198 0.000000 BFGS: 2415 14:37:26 -147.840198 0.000000 BFGS: 2416 14:37:26 -147.840198 0.000000 BFGS: 2417 14:37:26 -147.840198 0.000000 BFGS: 2418 14:37:26 -147.840198 0.000000 BFGS: 2419 14:37:26 -147.840198 0.000000 BFGS: 2420 14:37:26 -147.840198 0.000000 BFGS: 2421 14:37:26 -147.840198 0.000000 BFGS: 2422 14:37:26 -147.840198 0.000000 BFGS: 2423 14:37:26 -147.840198 0.000000 BFGS: 2424 14:37:26 -147.840198 0.000000 BFGS: 2425 14:37:26 -147.840198 0.000000 BFGS: 2426 14:37:26 -147.840198 0.000000 BFGS: 2427 14:37:26 -147.840198 0.000000 Minimization converged after 2427 steps. Maximum force component: 9.935853126363804e-09 eV/Angstrom Maximum stress component: 7.833535861710014e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', '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 7.29166564e-02] [8.24471508e-36 0.00000000e+00 7.81249988e-01] [0.00000000e+00 1.17909500e-36 6.97916654e-01] [0.00000000e+00 6.42973508e-36 9.06249989e-01] [2.87347384e-36 0.00000000e+00 9.89583323e-01] [1.37048015e-36 0.00000000e+00 5.72916655e-01] [0.00000000e+00 0.00000000e+00 4.47916655e-01] [3.53953285e-36 0.00000000e+00 3.22916656e-01] [1.23674057e-36 0.00000000e+00 1.97916657e-01] [3.33333333e-01 6.66666667e-01 7.39583321e-01] [3.33333333e-01 6.66666667e-01 2.81249990e-01] [3.33333333e-01 6.66666667e-01 3.64583323e-01] [3.33333333e-01 6.66666667e-01 4.89583322e-01] [3.33333333e-01 6.66666667e-01 1.56249990e-01] [3.33333333e-01 6.66666667e-01 6.14583321e-01] [3.33333333e-01 6.66666667e-01 3.12499895e-02] [3.33333333e-01 6.66666667e-01 8.64583322e-01] [6.66666667e-01 3.33333333e-01 1.14583323e-01] [6.66666667e-01 3.33333333e-01 2.39583323e-01] [6.66666667e-01 3.33333333e-01 8.22916655e-01] [6.66666667e-01 3.33333333e-01 4.06249989e-01] [6.66666667e-01 3.33333333e-01 5.31249988e-01] [6.66666667e-01 3.33333333e-01 9.47916656e-01] [6.66666667e-01 3.33333333e-01 6.56249988e-01] [0.00000000e+00 9.34504357e-37 4.16666655e-01] [0.00000000e+00 1.56817360e-36 2.91666656e-01] [2.53538376e-37 0.00000000e+00 5.41666655e-01] [0.00000000e+00 7.83303123e-37 1.66666657e-01] [0.00000000e+00 2.88214784e-37 4.16666563e-02] [0.00000000e+00 0.00000000e+00 6.66666654e-01] [0.00000000e+00 3.02516207e-36 7.49999988e-01] [0.00000000e+00 6.33491702e-36 8.74999988e-01] [1.29512236e-37 2.90640370e-37 9.58333322e-01] [3.33333333e-01 6.66666667e-01 9.99999989e-01] [3.33333333e-01 6.66666667e-01 8.33333322e-01] [3.33333333e-01 6.66666667e-01 1.24999990e-01] [3.33333333e-01 6.66666667e-01 7.08333321e-01] [3.33333333e-01 6.66666667e-01 2.49999990e-01] [3.33333333e-01 6.66666667e-01 3.33333323e-01] [3.33333333e-01 6.66666667e-01 5.83333321e-01] [3.33333333e-01 6.66666667e-01 4.58333322e-01] [6.66666667e-01 3.33333333e-01 4.99999988e-01] [6.66666667e-01 3.33333333e-01 3.74999989e-01] [6.66666667e-01 3.33333333e-01 6.24999988e-01] [6.66666667e-01 3.33333333e-01 2.08333323e-01] [6.66666667e-01 3.33333333e-01 8.33333232e-02] [6.66666667e-01 3.33333333e-01 7.91666655e-01] [6.66666667e-01 3.33333333e-01 9.16666655e-01]] cellpar = Cell([[3.8226184425686363, -4.758411412434556e-18, -1.4740461069820802e-26], [-1.9113092212843181, 3.3104846802389285, -2.948092213964483e-26], [-2.88859106976997e-25, -8.338644158551014e-25, 74.90771732070223]]) forces = [[ 2.66676888e-35 7.69829866e-35 -6.91553649e-09] [-3.15388516e-35 -9.10448224e-35 8.17873948e-09] [-3.44952746e-35 -9.95792802e-35 8.94540699e-09] [-5.40664589e-37 -1.56076423e-36 1.40206589e-10] [ 1.25840883e-35 3.63271339e-35 -3.26333949e-09] [-2.43761605e-35 -7.03679142e-35 6.32129123e-09] [-5.99807693e-37 -1.73149567e-36 1.55543738e-10] [ 1.68344396e-35 4.85968410e-35 -4.36555195e-09] [ 3.26950903e-35 9.43825960e-35 -8.47857839e-09] [-3.59810317e-35 -1.03868292e-34 9.33069750e-09] [ 2.71987267e-35 7.85159608e-35 -7.05324665e-09] [ 9.28343283e-36 2.67989622e-35 -2.40740467e-09] [-1.60827504e-29 -2.22919119e-35 2.00252727e-09] [ 3.30432098e-35 9.53875302e-35 -8.56885366e-09] [-6.43309969e-29 5.57121788e-29 6.82311999e-09] [ 2.06759358e-35 5.96862855e-35 -5.36173905e-09] [-1.18679180e-35 -3.42597282e-35 3.07762028e-09] [ 5.62896287e-29 -5.57121697e-29 -7.63663455e-09] [ 4.82482599e-29 -5.57121623e-29 -8.30112349e-09] [ 1.60827170e-29 -7.40768101e-35 6.65446882e-09] [ 3.21654881e-29 -2.78561193e-29 -7.22100444e-10] [-1.66059098e-35 -4.79371324e-35 4.30628900e-09] [ 3.21654910e-29 -2.78561110e-29 -1.47421270e-09] [-2.83906202e-35 -8.19566610e-35 7.36233167e-09] [-6.26715125e-36 -1.80917073e-35 1.62521445e-09] [ 2.32239742e-35 6.70418389e-35 -6.02250320e-09] [-1.30557492e-35 -3.76887015e-35 3.38565184e-09] [ 3.12554100e-35 9.02265970e-35 -8.10523665e-09] [ 2.54372383e-35 7.34309819e-35 -6.59645277e-09] [-3.83146325e-35 -1.10604817e-34 9.93585313e-09] [-3.37320942e-35 -9.73761684e-35 8.74749703e-09] [-9.05261110e-36 -2.61326373e-35 2.34754736e-09] [ 1.61214322e-35 4.65385661e-35 -4.18065298e-09] [ 1.44288629e-35 4.16525393e-35 -3.74173136e-09] [-5.62896185e-29 5.57121991e-29 4.99574866e-09] [ 5.62896330e-29 -5.57121573e-29 -8.75866672e-09] [-3.18204783e-35 -9.18578086e-35 8.25177167e-09] [-1.60827190e-29 6.83110599e-35 -6.13651988e-09] [ 1.39258933e-35 4.02005913e-35 -3.61129996e-09] [-2.66545403e-35 -7.69450302e-35 6.91212679e-09] [-6.73970897e-36 -1.94558639e-35 1.74775938e-09] [ 5.62895821e-29 -5.57123042e-29 4.43806572e-09] [ 1.06143825e-35 3.06410830e-35 -2.75255010e-09] [ 5.62895689e-29 -5.57123423e-29 7.86782758e-09] [ 3.29652606e-35 9.51625104e-35 -8.54863967e-09] [ 2.63952034e-35 7.61963888e-35 -6.84487483e-09] [-2.29194501e-35 -6.61627533e-35 5.94353318e-09] [-1.35202432e-36 -3.90295803e-36 3.50610568e-10]] stress = [ 7.83353586e-12 7.83353586e-12 -7.45905684e-12 -1.65878531e-32 -5.62567203e-33 -2.33681223e-27] energy per atom = -3.080004130545889 =============================================== ==== 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. 0.03127082] [0. 0. 0.90627098] [0. 0. 0.78127105] [0. 0. 0.65624741] [0. 0. 0.5728958 ] [0. 0. 0.48955933] [0. 0. 0.40623138] [0. 0. 0.28127264] [0. 0. 0.15627204] [0.33333333 0.66666667 0.98956063] [0.33333333 0.66666667 0.07291622] [0.33333333 0.66666667 0.82291634] [0.33333333 0.66666667 0.73956085] [0.33333333 0.66666667 0.23956237] [0.33333333 0.66666667 0.61460023] [0.33333333 0.66666667 0.32291762] [0.33333333 0.66666667 0.44793887] [0.66666667 0.33333333 0.86456094] [0.66666667 0.33333333 0.11456132] [0.66666667 0.33333333 0.9479161 ] [0.66666667 0.33333333 0.19791765] [0.66666667 0.33333333 0.69791702] [0.66666667 0.33333333 0.3645818 ] [0.66666667 0.33333333 0.53127073] [0. 0. 0.54167242] [0. 0. 0.45832792] [0. 0. 0.37499583] [0. 0. 0.62500212] [0. 0. 0.25000094] [0. 0. 0.75000059] [0. 0. 0.12500085] [0. 0. 0. ] [0. 0. 0.87500007] [0.33333333 0.66666667 0.95833054] [0.33333333 0.66666667 0.79166901] [0.33333333 0.66666667 0.70833161] [0.33333333 0.66666667 0.58333631] [0.33333333 0.66666667 0.41666921] [0.33333333 0.66666667 0.29166928] [0.33333333 0.66666667 0.20833076] [0.33333333 0.66666667 0.04166946] [0.66666667 0.33333333 0.08333024] [0.66666667 0.33333333 0.66666974] [0.66666667 0.33333333 0.16667014] [0.66666667 0.33333333 0.50000045] [0.66666667 0.33333333 0.83332937] [0.66666667 0.33333333 0.91666953] [0.66666667 0.33333333 0.33333272]] spacegroup = 156 cell = [[3.7978, 0, 0], [-1.8989, 3.2889912784925, 0], [0, 0, 74.4942]] ========================================= Step Time Energy fmax BFGS: 0 14:37:30 -147.753777 0.207963 BFGS: 1 14:37:30 -147.755787 0.202956 BFGS: 2 14:37:30 -147.772822 0.207355 BFGS: 3 14:37:30 -147.783128 0.196707 BFGS: 4 14:37:30 -147.799810 0.216219 BFGS: 5 14:37:30 -147.815311 0.203120 BFGS: 6 14:37:30 -147.827889 0.165019 BFGS: 7 14:37:30 -147.835710 0.101786 BFGS: 8 14:37:30 -147.837698 0.080101 BFGS: 9 14:37:30 -147.838588 0.062995 BFGS: 10 14:37:30 -147.839539 0.038650 BFGS: 11 14:37:30 -147.839872 0.025778 BFGS: 12 14:37:30 -147.840026 0.016271 BFGS: 13 14:37:30 -147.840084 0.011607 BFGS: 14 14:37:30 -147.840111 0.008697 BFGS: 15 14:37:30 -147.840128 0.005640 BFGS: 16 14:37:31 -147.840140 0.006379 BFGS: 17 14:37:31 -147.840148 0.005494 BFGS: 18 14:37:31 -147.840151 0.003179 BFGS: 19 14:37:31 -147.840152 0.002538 BFGS: 20 14:37:31 -147.840153 0.002408 BFGS: 21 14:37:31 -147.840154 0.002443 BFGS: 22 14:37:31 -147.840155 0.002590 BFGS: 23 14:37:31 -147.840156 0.002786 BFGS: 24 14:37:31 -147.840158 0.002912 BFGS: 25 14:37:31 -147.840159 0.002829 BFGS: 26 14:37:31 -147.840161 0.002532 BFGS: 27 14:37:31 -147.840163 0.002311 BFGS: 28 14:37:31 -147.840165 0.003112 BFGS: 29 14:37:31 -147.840169 0.004856 BFGS: 30 14:37:31 -147.840175 0.005858 BFGS: 31 14:37:31 -147.840182 0.005283 BFGS: 32 14:37:31 -147.840187 0.005195 BFGS: 33 14:37:31 -147.840190 0.003983 BFGS: 34 14:37:31 -147.840192 0.003563 BFGS: 35 14:37:31 -147.840194 0.002356 BFGS: 36 14:37:31 -147.840196 0.001705 BFGS: 37 14:37:31 -147.840197 0.001261 BFGS: 38 14:37:31 -147.840197 0.001095 BFGS: 39 14:37:31 -147.840198 0.000917 BFGS: 40 14:37:31 -147.840198 0.000761 BFGS: 41 14:37:31 -147.840198 0.000786 BFGS: 42 14:37:31 -147.840198 0.000637 BFGS: 43 14:37:31 -147.840198 0.000374 BFGS: 44 14:37:31 -147.840198 0.000302 BFGS: 45 14:37:31 -147.840198 0.000282 BFGS: 46 14:37:31 -147.840198 0.000271 BFGS: 47 14:37:31 -147.840198 0.000266 BFGS: 48 14:37:31 -147.840198 0.000214 BFGS: 49 14:37:31 -147.840198 0.000216 BFGS: 50 14:37:31 -147.840198 0.000222 BFGS: 51 14:37:31 -147.840198 0.000179 BFGS: 52 14:37:31 -147.840198 0.000144 BFGS: 53 14:37:31 -147.840198 0.000119 BFGS: 54 14:37:31 -147.840198 0.000096 BFGS: 55 14:37:31 -147.840198 0.000053 BFGS: 56 14:37:31 -147.840198 0.000037 BFGS: 57 14:37:31 -147.840198 0.000042 BFGS: 58 14:37:31 -147.840198 0.000051 BFGS: 59 14:37:31 -147.840198 0.000062 BFGS: 60 14:37:31 -147.840198 0.000072 BFGS: 61 14:37:31 -147.840198 0.000074 BFGS: 62 14:37:31 -147.840198 0.000060 BFGS: 63 14:37:31 -147.840198 0.000060 BFGS: 64 14:37:31 -147.840198 0.000068 BFGS: 65 14:37:31 -147.840198 0.000061 BFGS: 66 14:37:31 -147.840198 0.000045 BFGS: 67 14:37:31 -147.840198 0.000028 BFGS: 68 14:37:31 -147.840198 0.000016 BFGS: 69 14:37:31 -147.840198 0.000015 BFGS: 70 14:37:32 -147.840198 0.000021 BFGS: 71 14:37:32 -147.840198 0.000025 BFGS: 72 14:37:32 -147.840198 0.000021 BFGS: 73 14:37:32 -147.840198 0.000012 BFGS: 74 14:37:32 -147.840198 0.000006 BFGS: 75 14:37:32 -147.840198 0.000002 BFGS: 76 14:37:32 -147.840198 0.000002 BFGS: 77 14:37:32 -147.840198 0.000001 BFGS: 78 14:37:32 -147.840198 0.000001 BFGS: 79 14:37:32 -147.840198 0.000001 BFGS: 80 14:37:32 -147.840198 0.000001 BFGS: 81 14:37:32 -147.840198 0.000001 BFGS: 82 14:37:32 -147.840198 0.000001 BFGS: 83 14:37:32 -147.840198 0.000001 BFGS: 84 14:37:32 -147.840198 0.000001 BFGS: 85 14:37:32 -147.840198 0.000001 BFGS: 86 14:37:32 -147.840198 0.000001 BFGS: 87 14:37:32 -147.840198 0.000001 BFGS: 88 14:37:32 -147.840198 0.000001 BFGS: 89 14:37:32 -147.840198 0.000001 BFGS: 90 14:37:32 -147.840198 0.000001 BFGS: 91 14:37:32 -147.840198 0.000001 BFGS: 92 14:37:32 -147.840198 0.000001 BFGS: 93 14:37:32 -147.840198 0.000001 BFGS: 94 14:37:32 -147.840198 0.000001 BFGS: 95 14:37:32 -147.840198 0.000001 BFGS: 96 14:37:32 -147.840198 0.000001 BFGS: 97 14:37:32 -147.840198 0.000001 BFGS: 98 14:37:32 -147.840198 0.000001 BFGS: 99 14:37:32 -147.840198 0.000001 BFGS: 100 14:37:32 -147.840198 0.000001 BFGS: 101 14:37:32 -147.840198 0.000001 BFGS: 102 14:37:32 -147.840198 0.000001 BFGS: 103 14:37:32 -147.840198 0.000001 BFGS: 104 14:37:32 -147.840198 0.000001 BFGS: 105 14:37:32 -147.840198 0.000001 BFGS: 106 14:37:32 -147.840198 0.000001 BFGS: 107 14:37:32 -147.840198 0.000001 BFGS: 108 14:37:32 -147.840198 0.000001 BFGS: 109 14:37:32 -147.840198 0.000001 BFGS: 110 14:37:32 -147.840198 0.000001 BFGS: 111 14:37:32 -147.840198 0.000001 BFGS: 112 14:37:32 -147.840198 0.000001 BFGS: 113 14:37:32 -147.840198 0.000001 BFGS: 114 14:37:32 -147.840198 0.000001 BFGS: 115 14:37:32 -147.840198 0.000001 BFGS: 116 14:37:32 -147.840198 0.000001 BFGS: 117 14:37:32 -147.840198 0.000001 BFGS: 118 14:37:32 -147.840198 0.000001 BFGS: 119 14:37:33 -147.840198 0.000001 BFGS: 120 14:37:33 -147.840198 0.000001 BFGS: 121 14:37:33 -147.840198 0.000001 BFGS: 122 14:37:33 -147.840198 0.000001 BFGS: 123 14:37:33 -147.840198 0.000001 BFGS: 124 14:37:33 -147.840198 0.000001 BFGS: 125 14:37:33 -147.840198 0.000001 BFGS: 126 14:37:33 -147.840198 0.000001 BFGS: 127 14:37:33 -147.840198 0.000001 BFGS: 128 14:37:33 -147.840198 0.000001 BFGS: 129 14:37:33 -147.840198 0.000001 BFGS: 130 14:37:33 -147.840198 0.000001 BFGS: 131 14:37:33 -147.840198 0.000001 BFGS: 132 14:37:33 -147.840198 0.000001 BFGS: 133 14:37:33 -147.840198 0.000001 BFGS: 134 14:37:33 -147.840198 0.000001 BFGS: 135 14:37:33 -147.840198 0.000001 BFGS: 136 14:37:33 -147.840198 0.000001 BFGS: 137 14:37:33 -147.840198 0.000001 BFGS: 138 14:37:33 -147.840198 0.000001 BFGS: 139 14:37:33 -147.840198 0.000001 BFGS: 140 14:37:33 -147.840198 0.000001 BFGS: 141 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1697 14:38:07 -147.840198 0.000000 BFGS: 1698 14:38:07 -147.840198 0.000000 BFGS: 1699 14:38:07 -147.840198 0.000000 BFGS: 1700 14:38:07 -147.840198 0.000000 BFGS: 1701 14:38:07 -147.840198 0.000000 BFGS: 1702 14:38:07 -147.840198 0.000000 BFGS: 1703 14:38:07 -147.840198 0.000000 BFGS: 1704 14:38:08 -147.840198 0.000000 BFGS: 1705 14:38:08 -147.840198 0.000000 BFGS: 1706 14:38:08 -147.840198 0.000000 BFGS: 1707 14:38:08 -147.840198 0.000000 BFGS: 1708 14:38:08 -147.840198 0.000000 BFGS: 1709 14:38:08 -147.840198 0.000000 BFGS: 1710 14:38:08 -147.840198 0.000000 BFGS: 1711 14:38:08 -147.840198 0.000000 BFGS: 1712 14:38:08 -147.840198 0.000000 BFGS: 1713 14:38:08 -147.840198 0.000000 BFGS: 1714 14:38:08 -147.840198 0.000000 BFGS: 1715 14:38:08 -147.840198 0.000000 BFGS: 1716 14:38:08 -147.840198 0.000000 BFGS: 1717 14:38:08 -147.840198 0.000000 BFGS: 1718 14:38:08 -147.840198 0.000000 BFGS: 1719 14:38:08 -147.840198 0.000000 BFGS: 1720 14:38:08 -147.840198 0.000000 BFGS: 1721 14:38:08 -147.840198 0.000000 BFGS: 1722 14:38:08 -147.840198 0.000000 BFGS: 1723 14:38:08 -147.840198 0.000000 BFGS: 1724 14:38:08 -147.840198 0.000000 BFGS: 1725 14:38:08 -147.840198 0.000000 BFGS: 1726 14:38:08 -147.840198 0.000000 BFGS: 1727 14:38:08 -147.840198 0.000000 BFGS: 1728 14:38:08 -147.840198 0.000000 BFGS: 1729 14:38:08 -147.840198 0.000000 BFGS: 1730 14:38:08 -147.840198 0.000000 BFGS: 1731 14:38:08 -147.840198 0.000000 BFGS: 1732 14:38:08 -147.840198 0.000000 BFGS: 1733 14:38:08 -147.840198 0.000000 BFGS: 1734 14:38:08 -147.840198 0.000000 BFGS: 1735 14:38:08 -147.840198 0.000000 BFGS: 1736 14:38:08 -147.840198 0.000000 BFGS: 1737 14:38:08 -147.840198 0.000000 BFGS: 1738 14:38:08 -147.840198 0.000000 BFGS: 1739 14:38:08 -147.840198 0.000000 BFGS: 1740 14:38:08 -147.840198 0.000000 BFGS: 1741 14:38:08 -147.840198 0.000000 BFGS: 1742 14:38:08 -147.840198 0.000000 BFGS: 1743 14:38:08 -147.840198 0.000000 BFGS: 1744 14:38:08 -147.840198 0.000000 BFGS: 1745 14:38:08 -147.840198 0.000000 BFGS: 1746 14:38:08 -147.840198 0.000000 BFGS: 1747 14:38:08 -147.840198 0.000000 BFGS: 1748 14:38:08 -147.840198 0.000000 BFGS: 1749 14:38:08 -147.840198 0.000000 BFGS: 1750 14:38:08 -147.840198 0.000000 BFGS: 1751 14:38:08 -147.840198 0.000000 BFGS: 1752 14:38:08 -147.840198 0.000000 BFGS: 1753 14:38:08 -147.840198 0.000000 BFGS: 1754 14:38:08 -147.840198 0.000000 BFGS: 1755 14:38:08 -147.840198 0.000000 BFGS: 1756 14:38:08 -147.840198 0.000000 BFGS: 1757 14:38:08 -147.840198 0.000000 BFGS: 1758 14:38:08 -147.840198 0.000000 BFGS: 1759 14:38:08 -147.840198 0.000000 BFGS: 1760 14:38:08 -147.840198 0.000000 BFGS: 1761 14:38:08 -147.840198 0.000000 BFGS: 1762 14:38:08 -147.840198 0.000000 BFGS: 1763 14:38:08 -147.840198 0.000000 BFGS: 1764 14:38:08 -147.840198 0.000000 BFGS: 1765 14:38:08 -147.840198 0.000000 BFGS: 1766 14:38:08 -147.840198 0.000000 BFGS: 1767 14:38:08 -147.840198 0.000000 BFGS: 1768 14:38:08 -147.840198 0.000000 BFGS: 1769 14:38:08 -147.840198 0.000000 BFGS: 1770 14:38:08 -147.840198 0.000000 BFGS: 1771 14:38:08 -147.840198 0.000000 BFGS: 1772 14:38:08 -147.840198 0.000000 BFGS: 1773 14:38:08 -147.840198 0.000000 BFGS: 1774 14:38:08 -147.840198 0.000000 BFGS: 1775 14:38:08 -147.840198 0.000000 BFGS: 1776 14:38:08 -147.840198 0.000000 BFGS: 1777 14:38:08 -147.840198 0.000000 BFGS: 1778 14:38:08 -147.840198 0.000000 BFGS: 1779 14:38:08 -147.840198 0.000000 BFGS: 1780 14:38:08 -147.840198 0.000000 Minimization converged after 1780 steps. Maximum force component: 9.94206967447342e-09 eV/Angstrom Maximum stress component: 4.567485848031493e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 3.12499832e-02] [5.52836817e-36 0.00000000e+00 9.06249984e-01] [0.00000000e+00 2.11025382e-35 7.81249985e-01] [0.00000000e+00 3.76564727e-36 6.56249986e-01] [0.00000000e+00 2.18712912e-35 5.72916652e-01] [6.03436203e-36 0.00000000e+00 4.89583319e-01] [1.26196618e-36 0.00000000e+00 4.06249985e-01] [0.00000000e+00 6.34531982e-36 2.81249984e-01] [8.30474547e-36 0.00000000e+00 1.56249983e-01] [3.33333333e-01 6.66666667e-01 9.89583317e-01] [3.33333333e-01 6.66666667e-01 7.29166497e-02] [3.33333333e-01 6.66666667e-01 8.22916651e-01] [3.33333333e-01 6.66666667e-01 7.39583319e-01] [3.33333333e-01 6.66666667e-01 2.39583317e-01] [3.33333333e-01 6.66666667e-01 6.14583319e-01] [3.33333333e-01 6.66666667e-01 3.22916651e-01] [3.33333333e-01 6.66666667e-01 4.47916652e-01] [6.66666667e-01 3.33333333e-01 8.64583318e-01] [6.66666667e-01 3.33333333e-01 1.14583316e-01] [6.66666667e-01 3.33333333e-01 9.47916650e-01] [6.66666667e-01 3.33333333e-01 1.97916650e-01] [6.66666667e-01 3.33333333e-01 6.97916652e-01] [6.66666667e-01 3.33333333e-01 3.64583318e-01] [6.66666667e-01 3.33333333e-01 5.31249986e-01] [4.27872273e-37 0.00000000e+00 5.41666652e-01] [1.26439649e-36 0.00000000e+00 4.58333319e-01] [0.00000000e+00 3.37683220e-36 3.74999985e-01] [5.54661990e-38 0.00000000e+00 6.24999986e-01] [2.21709960e-36 0.00000000e+00 2.49999984e-01] [0.00000000e+00 3.95206545e-36 7.49999985e-01] [0.00000000e+00 9.57834371e-37 1.24999983e-01] [0.00000000e+00 1.47803109e-36 9.99999983e-01] [6.52736548e-38 0.00000000e+00 8.74999984e-01] [3.33333333e-01 6.66666667e-01 9.58333317e-01] [3.33333333e-01 6.66666667e-01 7.91666652e-01] [3.33333333e-01 6.66666667e-01 7.08333319e-01] [3.33333333e-01 6.66666667e-01 5.83333319e-01] [3.33333333e-01 6.66666667e-01 4.16666652e-01] [3.33333333e-01 6.66666667e-01 2.91666651e-01] [3.33333333e-01 6.66666667e-01 2.08333317e-01] [3.33333333e-01 6.66666667e-01 4.16666497e-02] [6.66666667e-01 3.33333333e-01 8.33333163e-02] [6.66666667e-01 3.33333333e-01 6.66666652e-01] [6.66666667e-01 3.33333333e-01 1.66666650e-01] [6.66666667e-01 3.33333333e-01 4.99999985e-01] [6.66666667e-01 3.33333333e-01 8.33333318e-01] [6.66666667e-01 3.33333333e-01 9.16666650e-01] [6.66666667e-01 3.33333333e-01 3.33333318e-01]] cellpar = Cell([[3.8226184424982796, 2.32944505841796e-18, 1.2810449738945837e-24], [-1.9113092212491398, 3.3104846801781775, 2.5620899477891684e-24], [2.5103760110773477e-23, 7.246831328812942e-23, 74.90771732265108]]) forces = [[ 2.85938357e-33 8.25432938e-33 8.53218384e-09] [ 1.06314960e-33 3.06904854e-33 3.17235782e-09] [-1.74156748e-33 -5.02747227e-33 -5.19670536e-09] [-3.33187742e-33 -9.61830163e-33 -9.94206967e-09] [-3.07606984e-33 -8.87984874e-33 -9.17875923e-09] [-2.30841301e-33 -6.66381435e-33 -6.88812943e-09] [-9.20258635e-34 -2.65655785e-33 -2.74598201e-09] [ 1.47011603e-33 4.24385943e-33 4.38671480e-09] [ 3.10367927e-33 8.95955030e-33 9.26114367e-09] [ 2.19940142e-33 6.34912500e-33 6.56284712e-09] [ 3.02518661e-33 8.73296151e-33 9.02692753e-09] [-8.92850638e-34 -2.57743778e-33 -2.66419863e-09] [-2.26685762e-33 -6.54385429e-33 -6.76413131e-09] [ 2.45184232e-33 7.07785912e-33 7.31611164e-09] [-3.23739991e-33 -9.34556856e-33 -9.66015595e-09] [-3.21646626e-29 2.78585022e-29 2.45472008e-09] [-1.69193142e-33 -4.88418530e-33 -5.04859511e-09] [ 1.65398456e-34 4.77464216e-34 4.93536456e-10] [ 3.11632714e-33 8.99606156e-33 9.29888396e-09] [-3.21637965e-29 2.78610024e-29 5.03910293e-09] [ 3.21684815e-29 -2.78474779e-29 8.94059103e-09] [-2.97172021e-33 -8.57861731e-33 -8.86738784e-09] [-2.49927051e-35 -7.21477252e-35 -7.45763377e-11] [-2.76150162e-33 -7.97176852e-33 -8.24011151e-09] [-2.99978271e-33 -8.65962677e-33 -8.95112422e-09] [-1.88156220e-33 -5.43160220e-33 -5.61443897e-09] [-5.83994045e-34 -1.68584560e-33 -1.74259396e-09] [-3.25879917e-33 -9.40734289e-33 -9.72400971e-09] [ 2.22697269e-33 6.42871641e-33 6.64511771e-09] [-2.06190260e-33 -5.95220010e-33 -6.15256106e-09] [ 3.26241347e-33 9.41777646e-33 9.73479449e-09] [ 2.46668011e-33 7.12069214e-33 7.36038649e-09] [ 6.85328894e-34 1.97837411e-33 2.04496947e-09] [ 2.28956559e-33 6.60940656e-33 6.83189019e-09] [-9.32818782e-34 -2.69281587e-33 -2.78346054e-09] [-2.84092320e-33 -8.20103886e-33 -8.47709948e-09] [-3.21990148e-33 -9.29505494e-33 -9.60794196e-09] [-1.39574559e-33 -4.02917046e-33 -4.16479905e-09] [ 1.22893769e-33 3.54763752e-33 3.66705691e-09] [ 2.44468768e-33 7.05720544e-33 7.29476272e-09] [ 2.97235796e-33 8.58045834e-33 8.86929085e-09] [ 3.21686550e-29 -2.78469773e-29 9.45813074e-09] [-2.91068439e-33 -8.40242208e-33 -8.68526159e-09] [ 2.98517820e-33 8.61746720e-33 8.90754549e-09] [-2.66237352e-33 -7.68561035e-33 -7.94432078e-09] [-2.03660589e-34 -5.87917478e-34 -6.07707759e-10] [ 1.30073936e-33 3.75491109e-33 3.88130764e-09] [-3.21653024e-29 2.78566554e-29 5.45748197e-10]] stress = [-1.49007221e-12 -1.49007221e-12 -4.56748585e-12 8.64236987e-31 2.99380474e-31 -2.40212945e-28] energy per atom = -3.0800041305458925 =============================================== ==== 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. 0.03126892] [0. 0. 0.9062485 ] [0. 0. 0.78124739] [0. 0. 0.69789905] [0. 0. 0.57291647] [0. 0. 0.48956022] [0. 0. 0.36457782] [0. 0. 0.2812314 ] [0. 0. 0.1562503 ] [0.33333333 0.66666667 0.98956008] [0.33333333 0.66666667 0.07291501] [0.33333333 0.66666667 0.73960044] [0.33333333 0.66666667 0.1979183 ] [0.33333333 0.66666667 0.61458054] [0.33333333 0.66666667 0.32293717] [0.33333333 0.66666667 0.86457893] [0.33333333 0.66666667 0.44791588] [0.66666667 0.33333333 0.53127013] [0.66666667 0.33333333 0.82291626] [0.66666667 0.33333333 0.11457988] [0.66666667 0.33333333 0.94791647] [0.66666667 0.33333333 0.65625066] [0.66666667 0.33333333 0.23958128] [0.66666667 0.33333333 0.40624819] [0. 0. 0.54167438] [0. 0. 0.45832735] [0. 0. 0.33333264] [0. 0. 0.66666992] [0. 0. 0.24999629] [0. 0. 0.75000147] [0. 0. 0.12500003] [0. 0. 0. ] [0. 0. 0.87500122] [0.33333333 0.66666667 0.41666973] [0.33333333 0.66666667 0.95833316] [0.33333333 0.66666667 0.83333584] [0.33333333 0.66666667 0.70833559] [0.33333333 0.66666667 0.58333298] [0.33333333 0.66666667 0.2916701 ] [0.33333333 0.66666667 0.16666832] [0.33333333 0.66666667 0.04167108] [0.66666667 0.33333333 0.62499845] [0.66666667 0.33333333 0.08333389] [0.66666667 0.33333333 0.50000115] [0.66666667 0.33333333 0.79167084] [0.66666667 0.33333333 0.20833239] [0.66666667 0.33333333 0.9166712 ] [0.66666667 0.33333333 0.37499988]] spacegroup = 156 cell = [[3.7986, 0, 0], [-1.8993, 3.2896840988156, 0], [0, 0, 74.4809]] ========================================= Step Time Energy fmax BFGS: 0 14:38:12 -147.756500 0.201132 BFGS: 1 14:38:12 -147.758252 0.197696 BFGS: 2 14:38:12 -147.781934 0.180741 BFGS: 3 14:38:13 -147.798521 0.200019 BFGS: 4 14:38:13 -147.812005 0.233432 BFGS: 5 14:38:13 -147.823453 0.225904 BFGS: 6 14:38:13 -147.832530 0.179674 BFGS: 7 14:38:13 -147.837822 0.088953 BFGS: 8 14:38:13 -147.838832 0.051604 BFGS: 9 14:38:13 -147.839584 0.030636 BFGS: 10 14:38:13 -147.839821 0.027306 BFGS: 11 14:38:13 -147.840041 0.020247 BFGS: 12 14:38:13 -147.840134 0.010224 BFGS: 13 14:38:13 -147.840161 0.006809 BFGS: 14 14:38:13 -147.840168 0.004804 BFGS: 15 14:38:13 -147.840172 0.002970 BFGS: 16 14:38:13 -147.840175 0.003297 BFGS: 17 14:38:13 -147.840178 0.003282 BFGS: 18 14:38:13 -147.840180 0.002141 BFGS: 19 14:38:13 -147.840181 0.001437 BFGS: 20 14:38:13 -147.840182 0.001455 BFGS: 21 14:38:13 -147.840182 0.001540 BFGS: 22 14:38:13 -147.840182 0.001656 BFGS: 23 14:38:13 -147.840183 0.001755 BFGS: 24 14:38:13 -147.840183 0.001749 BFGS: 25 14:38:13 -147.840184 0.001618 BFGS: 26 14:38:13 -147.840184 0.001455 BFGS: 27 14:38:13 -147.840185 0.001298 BFGS: 28 14:38:13 -147.840185 0.001325 BFGS: 29 14:38:13 -147.840186 0.001931 BFGS: 30 14:38:13 -147.840187 0.002088 BFGS: 31 14:38:13 -147.840189 0.002050 BFGS: 32 14:38:13 -147.840190 0.002360 BFGS: 33 14:38:13 -147.840191 0.002151 BFGS: 34 14:38:13 -147.840192 0.002069 BFGS: 35 14:38:13 -147.840193 0.002306 BFGS: 36 14:38:13 -147.840194 0.002541 BFGS: 37 14:38:13 -147.840195 0.002048 BFGS: 38 14:38:13 -147.840196 0.001229 BFGS: 39 14:38:13 -147.840196 0.001272 BFGS: 40 14:38:13 -147.840197 0.001212 BFGS: 41 14:38:14 -147.840197 0.001332 BFGS: 42 14:38:14 -147.840198 0.001163 BFGS: 43 14:38:14 -147.840198 0.000830 BFGS: 44 14:38:14 -147.840198 0.000594 BFGS: 45 14:38:14 -147.840198 0.000516 BFGS: 46 14:38:14 -147.840198 0.000458 BFGS: 47 14:38:14 -147.840198 0.000447 BFGS: 48 14:38:14 -147.840198 0.000329 BFGS: 49 14:38:14 -147.840198 0.000301 BFGS: 50 14:38:14 -147.840198 0.000292 BFGS: 51 14:38:14 -147.840198 0.000244 BFGS: 52 14:38:14 -147.840198 0.000207 BFGS: 53 14:38:14 -147.840198 0.000176 BFGS: 54 14:38:14 -147.840198 0.000117 BFGS: 55 14:38:14 -147.840198 0.000083 BFGS: 56 14:38:14 -147.840198 0.000061 BFGS: 57 14:38:14 -147.840198 0.000081 BFGS: 58 14:38:14 -147.840198 0.000089 BFGS: 59 14:38:14 -147.840198 0.000076 BFGS: 60 14:38:14 -147.840198 0.000055 BFGS: 61 14:38:14 -147.840198 0.000027 BFGS: 62 14:38:14 -147.840198 0.000017 BFGS: 63 14:38:14 -147.840198 0.000018 BFGS: 64 14:38:14 -147.840198 0.000020 BFGS: 65 14:38:14 -147.840198 0.000030 BFGS: 66 14:38:14 -147.840198 0.000038 BFGS: 67 14:38:14 -147.840198 0.000040 BFGS: 68 14:38:14 -147.840198 0.000029 BFGS: 69 14:38:14 -147.840198 0.000012 BFGS: 70 14:38:14 -147.840198 0.000006 BFGS: 71 14:38:14 -147.840198 0.000006 BFGS: 72 14:38:14 -147.840198 0.000007 BFGS: 73 14:38:14 -147.840198 0.000011 BFGS: 74 14:38:14 -147.840198 0.000015 BFGS: 75 14:38:14 -147.840198 0.000016 BFGS: 76 14:38:14 -147.840198 0.000013 BFGS: 77 14:38:14 -147.840198 0.000006 BFGS: 78 14:38:14 -147.840198 0.000003 BFGS: 79 14:38:14 -147.840198 0.000002 BFGS: 80 14:38:14 -147.840198 0.000002 BFGS: 81 14:38:14 -147.840198 0.000002 BFGS: 82 14:38:14 -147.840198 0.000002 BFGS: 83 14:38:14 -147.840198 0.000001 BFGS: 84 14:38:14 -147.840198 0.000001 BFGS: 85 14:38:14 -147.840198 0.000001 BFGS: 86 14:38:14 -147.840198 0.000001 BFGS: 87 14:38:14 -147.840198 0.000002 BFGS: 88 14:38:14 -147.840198 0.000002 BFGS: 89 14:38:14 -147.840198 0.000002 BFGS: 90 14:38:14 -147.840198 0.000003 BFGS: 91 14:38:14 -147.840198 0.000004 BFGS: 92 14:38:14 -147.840198 0.000003 BFGS: 93 14:38:14 -147.840198 0.000003 BFGS: 94 14:38:14 -147.840198 0.000003 BFGS: 95 14:38:14 -147.840198 0.000004 BFGS: 96 14:38:14 -147.840198 0.000002 BFGS: 97 14:38:14 -147.840198 0.000001 BFGS: 98 14:38:14 -147.840198 0.000001 BFGS: 99 14:38:14 -147.840198 0.000001 BFGS: 100 14:38:14 -147.840198 0.000000 BFGS: 101 14:38:14 -147.840198 0.000000 BFGS: 102 14:38:14 -147.840198 0.000000 BFGS: 103 14:38:14 -147.840198 0.000000 BFGS: 104 14:38:14 -147.840198 0.000000 BFGS: 105 14:38:14 -147.840198 0.000000 BFGS: 106 14:38:14 -147.840198 0.000000 BFGS: 107 14:38:14 -147.840198 0.000000 BFGS: 108 14:38:14 -147.840198 0.000000 BFGS: 109 14:38:14 -147.840198 0.000000 BFGS: 110 14:38:14 -147.840198 0.000000 BFGS: 111 14:38:14 -147.840198 0.000000 BFGS: 112 14:38:14 -147.840198 0.000000 BFGS: 113 14:38:14 -147.840198 0.000000 BFGS: 114 14:38:15 -147.840198 0.000000 BFGS: 115 14:38:15 -147.840198 0.000000 BFGS: 116 14:38:15 -147.840198 0.000000 BFGS: 117 14:38:15 -147.840198 0.000000 BFGS: 118 14:38:15 -147.840198 0.000000 BFGS: 119 14:38:15 -147.840198 0.000000 BFGS: 120 14:38:15 -147.840198 0.000000 BFGS: 121 14:38:15 -147.840198 0.000000 BFGS: 122 14:38:15 -147.840198 0.000000 BFGS: 123 14:38:15 -147.840198 0.000000 BFGS: 124 14:38:15 -147.840198 0.000000 BFGS: 125 14:38:15 -147.840198 0.000000 BFGS: 126 14:38:15 -147.840198 0.000000 BFGS: 127 14:38:15 -147.840198 0.000000 BFGS: 128 14:38:15 -147.840198 0.000000 BFGS: 129 14:38:15 -147.840198 0.000000 BFGS: 130 14:38:15 -147.840198 0.000000 BFGS: 131 14:38:15 -147.840198 0.000000 BFGS: 132 14:38:15 -147.840198 0.000000 BFGS: 133 14:38:15 -147.840198 0.000000 BFGS: 134 14:38:15 -147.840198 0.000000 BFGS: 135 14:38:15 -147.840198 0.000000 BFGS: 136 14:38:15 -147.840198 0.000000 BFGS: 137 14:38:15 -147.840198 0.000000 BFGS: 138 14:38:15 -147.840198 0.000000 BFGS: 139 14:38:15 -147.840198 0.000000 BFGS: 140 14:38:15 -147.840198 0.000000 BFGS: 141 14:38:15 -147.840198 0.000000 BFGS: 142 14:38:15 -147.840198 0.000000 BFGS: 143 14:38:15 -147.840198 0.000000 BFGS: 144 14:38:15 -147.840198 0.000000 BFGS: 145 14:38:15 -147.840198 0.000000 BFGS: 146 14:38:15 -147.840198 0.000000 BFGS: 147 14:38:15 -147.840198 0.000000 BFGS: 148 14:38:15 -147.840198 0.000000 BFGS: 149 14:38:15 -147.840198 0.000000 BFGS: 150 14:38:15 -147.840198 0.000000 BFGS: 151 14:38:15 -147.840198 0.000000 Minimization converged after 151 steps. Maximum force component: 9.682717554707718e-09 eV/Angstrom Maximum stress component: 1.1191656879405885e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[1.24273945e-44 5.41812516e-44 3.12499415e-02] [0.00000000e+00 1.13022282e-35 9.06249941e-01] [1.00523472e-36 0.00000000e+00 7.81249941e-01] [0.00000000e+00 7.45952063e-36 6.97916608e-01] [7.61867207e-37 0.00000000e+00 5.72916608e-01] [0.00000000e+00 6.14863277e-36 4.89583275e-01] [6.93010802e-37 1.78682291e-37 3.64583275e-01] [5.54633027e-37 3.18756593e-36 2.81249941e-01] [2.51394756e-36 0.00000000e+00 1.56249941e-01] [3.33333333e-01 6.66666667e-01 9.89583275e-01] [3.33333333e-01 6.66666667e-01 7.29166081e-02] [3.33333333e-01 6.66666667e-01 7.39583275e-01] [3.33333333e-01 6.66666667e-01 1.97916608e-01] [3.33333333e-01 6.66666667e-01 6.14583275e-01] [3.33333333e-01 6.66666667e-01 3.22916608e-01] [3.33333333e-01 6.66666667e-01 8.64583275e-01] [3.33333333e-01 6.66666667e-01 4.47916608e-01] [6.66666667e-01 3.33333333e-01 5.31249941e-01] [6.66666667e-01 3.33333333e-01 8.22916608e-01] [6.66666667e-01 3.33333333e-01 1.14583275e-01] [6.66666667e-01 3.33333333e-01 9.47916608e-01] [6.66666667e-01 3.33333333e-01 6.56249941e-01] [6.66666667e-01 3.33333333e-01 2.39583275e-01] [6.66666667e-01 3.33333333e-01 4.06249941e-01] [1.39036873e-37 0.00000000e+00 5.41666608e-01] [0.00000000e+00 7.77944597e-37 4.58333275e-01] [0.00000000e+00 1.44750556e-36 3.33333275e-01] [0.00000000e+00 3.03844558e-37 6.66666608e-01] [0.00000000e+00 1.04413069e-36 2.49999941e-01] [3.27086398e-37 0.00000000e+00 7.49999941e-01] [6.05492851e-38 0.00000000e+00 1.24999941e-01] [0.00000000e+00 8.88895617e-37 9.99999941e-01] [0.00000000e+00 2.46730280e-36 8.74999941e-01] [3.33333333e-01 6.66666667e-01 4.16666608e-01] [3.33333333e-01 6.66666667e-01 9.58333275e-01] [3.33333333e-01 6.66666667e-01 8.33333275e-01] [3.33333333e-01 6.66666667e-01 7.08333275e-01] [3.33333333e-01 6.66666667e-01 5.83333275e-01] [3.33333333e-01 6.66666667e-01 2.91666608e-01] [3.33333333e-01 6.66666667e-01 1.66666608e-01] [3.33333333e-01 6.66666667e-01 4.16666081e-02] [6.66666667e-01 3.33333333e-01 6.24999941e-01] [6.66666667e-01 3.33333333e-01 8.33332748e-02] [6.66666667e-01 3.33333333e-01 4.99999941e-01] [6.66666667e-01 3.33333333e-01 7.91666608e-01] [6.66666667e-01 3.33333333e-01 2.08333275e-01] [6.66666667e-01 3.33333333e-01 9.16666608e-01] [6.66666667e-01 3.33333333e-01 3.74999941e-01]] cellpar = Cell([[3.8226184425101053, -4.93213111248487e-19, -1.2717745593162414e-28], [-1.9113092212550526, 3.3104846801886447, -2.5435491186335285e-28], [-2.492205570700389e-27, -7.194377785609233e-27, 74.90771732391848]]) forces = [[ 1.46121552e-37 4.21816588e-37 -4.39194586e-09] [ 7.53878368e-31 -8.70504540e-31 5.82145482e-09] [ 7.53878297e-31 -8.70504743e-31 7.93542918e-09] [ 3.00482835e-37 8.67419229e-37 -9.03155163e-09] [-1.26592957e-37 -3.65442389e-37 3.80497883e-09] [ 7.53878781e-31 -8.70503347e-31 -6.59423543e-09] [ 9.42348287e-31 -8.70503735e-31 -2.55750473e-09] [-7.53506017e-38 -2.17518451e-37 2.26479775e-09] [ 1.78067054e-37 5.14035307e-37 -5.35212531e-09] [ 1.85868750e-37 5.36556865e-37 -5.58661933e-09] [-1.63251681e-37 -4.71267009e-37 4.90682265e-09] [-7.92657436e-38 -2.28820492e-37 2.38247438e-09] [ 2.01034292e-30 -1.74100770e-30 -2.68667291e-09] [-2.01034315e-30 1.74100703e-30 9.68271755e-09] [ 2.36331720e-37 6.82230909e-37 -7.10337456e-09] [ 2.09573737e-37 6.04987269e-37 -6.29911532e-09] [-1.24327677e-37 -3.58903089e-37 3.73689177e-09] [ 7.53878778e-31 -8.70503354e-31 -6.52532993e-09] [ 1.19963229e-37 3.46304013e-37 -3.60571045e-09] [-2.51293035e-31 -5.24364401e-37 5.45967163e-09] [ 2.01034268e-30 -1.74100839e-30 4.49671341e-09] [ 1.75905006e-30 -1.74100773e-30 -2.44894727e-09] [-1.50775733e-30 1.74100737e-30 6.14109715e-09] [-3.14279119e-37 -9.07245669e-37 9.44622373e-09] [ 3.21560341e-38 9.28264748e-38 -9.66507395e-10] [ 2.03715984e-37 5.88077391e-37 -6.12305000e-09] [ 2.01613583e-37 5.82008282e-37 -6.05985857e-09] [-1.75904977e-30 1.74100856e-30 -6.26866293e-09] [-8.79525175e-31 8.70503440e-31 5.63103143e-09] [-2.30363889e-37 -6.65003266e-37 6.92400068e-09] [ 1.75905005e-30 -1.74100775e-30 -2.16454338e-09] [ 1.48993547e-37 4.30107323e-37 -4.47826883e-09] [-4.46799790e-38 -1.28979990e-37 1.34293707e-09] [ 2.01034258e-30 -1.74100870e-30 7.64568458e-09] [ 2.01034294e-30 -1.74100763e-30 -3.41219612e-09] [ 2.35912520e-37 6.81020786e-37 -7.09077477e-09] [ 1.09863761e-37 3.17149361e-37 -3.30215279e-09] [-2.78158082e-37 -8.02973218e-37 8.36054106e-09] [ 2.07437114e-37 5.98819369e-37 -6.23489527e-09] [ 1.42677494e-37 4.11874448e-37 -4.28842850e-09] [ 8.18699569e-39 2.36338208e-38 -2.46074869e-10] [-2.01034285e-30 1.74100789e-30 7.34391097e-10] [-2.01034302e-30 1.74100741e-30 5.74769413e-09] [ 2.51293047e-31 5.56581173e-37 -5.79511202e-09] [-4.31909653e-32 -1.75281056e-38 1.82502284e-10] [-2.01034291e-30 1.74100774e-30 2.27423713e-09] [-1.50775737e-30 1.74100725e-30 7.40508110e-09] [ 2.51292645e-31 -6.03754948e-37 6.28628442e-09]] stress = [ 1.11916569e-11 1.11916569e-11 4.06727702e-12 7.64029036e-35 2.64667422e-35 -1.27306778e-27] energy per atom = -3.0800041305459005 =============================================== ==== 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. 0.0729157 ] [0. 0. 0.82290415] [0. 0. 0.69793468] [0. 0. 0.90623453] [0. 0. 0.98956372] [0. 0. 0.57291733] [0. 0. 0.44791636] [0. 0. 0.32291668] [0. 0. 0.1979169 ] [0.33333333 0.66666667 0.73957994] [0.33333333 0.66666667 0.03126596] [0.33333333 0.66666667 0.15624898] [0.33333333 0.66666667 0.28124904] [0.33333333 0.66666667 0.40624856] [0.33333333 0.66666667 0.53124914] [0.33333333 0.66666667 0.8645985 ] [0.33333333 0.66666667 0.65623478] [0.66666667 0.33333333 0.78125131] [0.66666667 0.33333333 0.11457899] [0.66666667 0.33333333 0.23957923] [0.66666667 0.33333333 0.3645788 ] [0.66666667 0.33333333 0.94793551] [0.66666667 0.33333333 0.4895788 ] [0.66666667 0.33333333 0.61458003] [0. 0. 0.41667048] [0. 0. 0.29167014] [0. 0. 0.54166996] [0. 0. 0.16667009] [0. 0. 0.04166953] [0. 0. 0.66667036] [0. 0. 0.79166696] [0. 0. 0.87499769] [0. 0. 0.95833256] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.12500089] [0.33333333 0.66666667 0.83332928] [0.33333333 0.66666667 0.2500008 ] [0.33333333 0.66666667 0.70833086] [0.33333333 0.66666667 0.37500105] [0.33333333 0.66666667 0.6249985 ] [0.33333333 0.66666667 0.50000092] [0.66666667 0.33333333 0.45833515] [0.66666667 0.33333333 0.58333413] [0.66666667 0.33333333 0.33333493] [0.66666667 0.33333333 0.74999894] [0.66666667 0.33333333 0.20833474] [0.66666667 0.33333333 0.0833342 ] [0.66666667 0.33333333 0.91666947]] spacegroup = 156 cell = [[3.7986, 0, 0], [-1.8993, 3.2896840988156, 0], [0, 0, 74.4819]] ========================================= Step Time Energy fmax BFGS: 0 14:38:19 -147.756641 0.201308 BFGS: 1 14:38:19 -147.758387 0.197711 BFGS: 2 14:38:19 -147.781991 0.183851 BFGS: 3 14:38:20 -147.798633 0.214439 BFGS: 4 14:38:20 -147.812220 0.250401 BFGS: 5 14:38:20 -147.823728 0.242705 BFGS: 6 14:38:20 -147.832770 0.193404 BFGS: 7 14:38:20 -147.837938 0.104023 BFGS: 8 14:38:20 -147.838929 0.065485 BFGS: 9 14:38:20 -147.839707 0.039515 BFGS: 10 14:38:20 -147.839929 0.036844 BFGS: 11 14:38:20 -147.840093 0.022027 BFGS: 12 14:38:20 -147.840150 0.010031 BFGS: 13 14:38:20 -147.840166 0.005880 BFGS: 14 14:38:20 -147.840171 0.003814 BFGS: 15 14:38:20 -147.840175 0.002831 BFGS: 16 14:38:20 -147.840177 0.003331 BFGS: 17 14:38:20 -147.840179 0.003591 BFGS: 18 14:38:20 -147.840180 0.002588 BFGS: 19 14:38:20 -147.840181 0.001499 BFGS: 20 14:38:20 -147.840181 0.001530 BFGS: 21 14:38:20 -147.840181 0.001603 BFGS: 22 14:38:20 -147.840182 0.001699 BFGS: 23 14:38:20 -147.840182 0.001887 BFGS: 24 14:38:20 -147.840183 0.002030 BFGS: 25 14:38:20 -147.840184 0.001619 BFGS: 26 14:38:20 -147.840184 0.001433 BFGS: 27 14:38:20 -147.840185 0.001262 BFGS: 28 14:38:20 -147.840185 0.001873 BFGS: 29 14:38:20 -147.840187 0.003005 BFGS: 30 14:38:20 -147.840188 0.003494 BFGS: 31 14:38:20 -147.840190 0.002947 BFGS: 32 14:38:20 -147.840192 0.002400 BFGS: 33 14:38:20 -147.840193 0.002210 BFGS: 34 14:38:20 -147.840194 0.002568 BFGS: 35 14:38:20 -147.840196 0.002312 BFGS: 36 14:38:20 -147.840197 0.001718 BFGS: 37 14:38:20 -147.840197 0.001135 BFGS: 38 14:38:20 -147.840198 0.000877 BFGS: 39 14:38:20 -147.840198 0.000646 BFGS: 40 14:38:20 -147.840198 0.000638 BFGS: 41 14:38:20 -147.840198 0.000635 BFGS: 42 14:38:20 -147.840198 0.000687 BFGS: 43 14:38:20 -147.840198 0.000429 BFGS: 44 14:38:20 -147.840198 0.000364 BFGS: 45 14:38:20 -147.840198 0.000334 BFGS: 46 14:38:20 -147.840198 0.000277 BFGS: 47 14:38:20 -147.840198 0.000255 BFGS: 48 14:38:20 -147.840198 0.000141 BFGS: 49 14:38:21 -147.840198 0.000112 BFGS: 50 14:38:21 -147.840198 0.000099 BFGS: 51 14:38:21 -147.840198 0.000104 BFGS: 52 14:38:21 -147.840198 0.000114 BFGS: 53 14:38:21 -147.840198 0.000114 BFGS: 54 14:38:21 -147.840198 0.000107 BFGS: 55 14:38:21 -147.840198 0.000078 BFGS: 56 14:38:21 -147.840198 0.000067 BFGS: 57 14:38:21 -147.840198 0.000082 BFGS: 58 14:38:21 -147.840198 0.000082 BFGS: 59 14:38:21 -147.840198 0.000063 BFGS: 60 14:38:21 -147.840198 0.000047 BFGS: 61 14:38:21 -147.840198 0.000037 BFGS: 62 14:38:21 -147.840198 0.000033 BFGS: 63 14:38:21 -147.840198 0.000032 BFGS: 64 14:38:21 -147.840198 0.000037 BFGS: 65 14:38:21 -147.840198 0.000038 BFGS: 66 14:38:21 -147.840198 0.000037 BFGS: 67 14:38:21 -147.840198 0.000031 BFGS: 68 14:38:21 -147.840198 0.000030 BFGS: 69 14:38:21 -147.840198 0.000046 BFGS: 70 14:38:21 -147.840198 0.000053 BFGS: 71 14:38:21 -147.840198 0.000044 BFGS: 72 14:38:21 -147.840198 0.000023 BFGS: 73 14:38:21 -147.840198 0.000009 BFGS: 74 14:38:21 -147.840198 0.000008 BFGS: 75 14:38:21 -147.840198 0.000009 BFGS: 76 14:38:21 -147.840198 0.000010 BFGS: 77 14:38:21 -147.840198 0.000012 BFGS: 78 14:38:21 -147.840198 0.000019 BFGS: 79 14:38:21 -147.840198 0.000021 BFGS: 80 14:38:21 -147.840198 0.000015 BFGS: 81 14:38:21 -147.840198 0.000006 BFGS: 82 14:38:21 -147.840198 0.000002 BFGS: 83 14:38:21 -147.840198 0.000001 BFGS: 84 14:38:21 -147.840198 0.000001 BFGS: 85 14:38:21 -147.840198 0.000001 BFGS: 86 14:38:21 -147.840198 0.000001 BFGS: 87 14:38:21 -147.840198 0.000002 BFGS: 88 14:38:21 -147.840198 0.000003 BFGS: 89 14:38:21 -147.840198 0.000005 BFGS: 90 14:38:21 -147.840198 0.000006 BFGS: 91 14:38:21 -147.840198 0.000006 BFGS: 92 14:38:21 -147.840198 0.000004 BFGS: 93 14:38:21 -147.840198 0.000002 BFGS: 94 14:38:21 -147.840198 0.000001 BFGS: 95 14:38:21 -147.840198 0.000001 BFGS: 96 14:38:22 -147.840198 0.000001 BFGS: 97 14:38:22 -147.840198 0.000001 BFGS: 98 14:38:22 -147.840198 0.000000 BFGS: 99 14:38:22 -147.840198 0.000000 BFGS: 100 14:38:22 -147.840198 0.000000 BFGS: 101 14:38:22 -147.840198 0.000000 BFGS: 102 14:38:22 -147.840198 0.000000 BFGS: 103 14:38:22 -147.840198 0.000000 BFGS: 104 14:38:22 -147.840198 0.000000 BFGS: 105 14:38:22 -147.840198 0.000000 BFGS: 106 14:38:22 -147.840198 0.000000 BFGS: 107 14:38:22 -147.840198 0.000000 BFGS: 108 14:38:22 -147.840198 0.000000 BFGS: 109 14:38:22 -147.840198 0.000000 BFGS: 110 14:38:22 -147.840198 0.000000 BFGS: 111 14:38:22 -147.840198 0.000000 BFGS: 112 14:38:22 -147.840198 0.000000 BFGS: 113 14:38:22 -147.840198 0.000000 BFGS: 114 14:38:22 -147.840198 0.000000 BFGS: 115 14:38:22 -147.840198 0.000000 BFGS: 116 14:38:22 -147.840198 0.000000 BFGS: 117 14:38:22 -147.840198 0.000000 BFGS: 118 14:38:22 -147.840198 0.000000 BFGS: 119 14:38:22 -147.840198 0.000000 BFGS: 120 14:38:22 -147.840198 0.000000 BFGS: 121 14:38:22 -147.840198 0.000000 BFGS: 122 14:38:22 -147.840198 0.000000 BFGS: 123 14:38:22 -147.840198 0.000000 BFGS: 124 14:38:22 -147.840198 0.000000 BFGS: 125 14:38:22 -147.840198 0.000000 BFGS: 126 14:38:22 -147.840198 0.000000 BFGS: 127 14:38:22 -147.840198 0.000000 BFGS: 128 14:38:22 -147.840198 0.000000 BFGS: 129 14:38:22 -147.840198 0.000000 BFGS: 130 14:38:22 -147.840198 0.000000 BFGS: 131 14:38:22 -147.840198 0.000000 BFGS: 132 14:38:23 -147.840198 0.000000 BFGS: 133 14:38:23 -147.840198 0.000000 BFGS: 134 14:38:23 -147.840198 0.000000 BFGS: 135 14:38:23 -147.840198 0.000000 BFGS: 136 14:38:23 -147.840198 0.000000 BFGS: 137 14:38:23 -147.840198 0.000000 BFGS: 138 14:38:23 -147.840198 0.000000 BFGS: 139 14:38:23 -147.840198 0.000000 BFGS: 140 14:38:23 -147.840198 0.000000 BFGS: 141 14:38:23 -147.840198 0.000000 BFGS: 142 14:38:23 -147.840198 0.000000 BFGS: 143 14:38:23 -147.840198 0.000000 BFGS: 144 14:38:23 -147.840198 0.000000 BFGS: 145 14:38:23 -147.840198 0.000000 BFGS: 146 14:38:23 -147.840198 0.000000 BFGS: 147 14:38:23 -147.840198 0.000000 BFGS: 148 14:38:23 -147.840198 0.000000 Minimization converged after 148 steps. Maximum force component: 9.770154469826561e-09 eV/Angstrom Maximum stress component: 6.349548216258125e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', '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 = [[2.01012343e-46 2.64556893e-46 7.29166512e-02] [1.64350857e-38 0.00000000e+00 8.22916651e-01] [2.05779240e-36 0.00000000e+00 6.97916651e-01] [0.00000000e+00 1.60068060e-35 9.06249985e-01] [0.00000000e+00 3.60434808e-36 9.89583318e-01] [7.31297144e-37 0.00000000e+00 5.72916651e-01] [0.00000000e+00 0.00000000e+00 4.47916651e-01] [6.40951787e-37 0.00000000e+00 3.22916651e-01] [4.38514164e-37 0.00000000e+00 1.97916651e-01] [3.33333333e-01 6.66666667e-01 7.39583318e-01] [3.33333333e-01 6.66666667e-01 3.12499846e-02] [3.33333333e-01 6.66666667e-01 1.56249985e-01] [3.33333333e-01 6.66666667e-01 2.81249985e-01] [3.33333333e-01 6.66666667e-01 4.06249985e-01] [3.33333333e-01 6.66666667e-01 5.31249985e-01] [3.33333333e-01 6.66666667e-01 8.64583318e-01] [3.33333333e-01 6.66666667e-01 6.56249985e-01] [6.66666667e-01 3.33333333e-01 7.81249985e-01] [6.66666667e-01 3.33333333e-01 1.14583318e-01] [6.66666667e-01 3.33333333e-01 2.39583318e-01] [6.66666667e-01 3.33333333e-01 3.64583318e-01] [6.66666667e-01 3.33333333e-01 9.47916651e-01] [6.66666667e-01 3.33333333e-01 4.89583318e-01] [6.66666667e-01 3.33333333e-01 6.14583318e-01] [0.00000000e+00 3.08579512e-36 4.16666651e-01] [0.00000000e+00 0.00000000e+00 2.91666651e-01] [2.75074244e-37 0.00000000e+00 5.41666651e-01] [0.00000000e+00 1.00971574e-36 1.66666651e-01] [0.00000000e+00 2.51245081e-36 4.16666513e-02] [4.03964989e-38 0.00000000e+00 6.66666651e-01] [9.12891721e-37 0.00000000e+00 7.91666651e-01] [0.00000000e+00 5.62048854e-36 8.74999985e-01] [0.00000000e+00 1.70797042e-36 9.58333318e-01] [3.33333333e-01 6.66666667e-01 9.99999985e-01] [3.33333333e-01 6.66666667e-01 1.24999985e-01] [3.33333333e-01 6.66666667e-01 8.33333318e-01] [3.33333333e-01 6.66666667e-01 2.49999985e-01] [3.33333333e-01 6.66666667e-01 7.08333318e-01] [3.33333333e-01 6.66666667e-01 3.74999985e-01] [3.33333333e-01 6.66666667e-01 6.24999985e-01] [3.33333333e-01 6.66666667e-01 4.99999985e-01] [6.66666667e-01 3.33333333e-01 4.58333318e-01] [6.66666667e-01 3.33333333e-01 5.83333318e-01] [6.66666667e-01 3.33333333e-01 3.33333318e-01] [6.66666667e-01 3.33333333e-01 7.49999985e-01] [6.66666667e-01 3.33333333e-01 2.08333318e-01] [6.66666667e-01 3.33333333e-01 8.33333179e-02] [6.66666667e-01 3.33333333e-01 9.16666651e-01]] cellpar = Cell([[3.822618442499304, -3.009748239491133e-18, -3.1137304615249787e-31], [-1.911309221249652, 3.3104846801793113, -6.227460929693869e-31], [-6.1017662302532424e-30, -1.7614281878302088e-29, 74.90771732379136]]) forces = [[ 2.58836536e-40 7.47196719e-40 -3.17758062e-09] [ 3.62846928e-40 1.04744886e-39 -4.45445369e-09] [ 4.13244145e-40 1.19293309e-39 -5.07315004e-09] [-1.00517142e-30 8.70503980e-31 1.37614133e-09] [-9.45610470e-41 -2.72974230e-40 1.16086915e-09] [-6.35998537e-40 -1.83596963e-39 7.80777185e-09] [ 2.15102982e-40 6.20948824e-40 -2.64069006e-09] [-1.11981176e-40 -3.23261812e-40 1.37472561e-09] [ 2.55641703e-41 7.37974031e-41 -3.13835957e-10] [-7.46697511e-40 -2.15553004e-39 9.16675663e-09] [ 4.27973108e-40 1.23545195e-39 -5.25396867e-09] [ 4.02068566e-30 -3.48201592e-30 2.22512894e-09] [ 4.02068566e-30 -3.48201592e-30 -2.47385287e-09] [-1.17707914e-40 -3.39793480e-40 1.44502933e-09] [-2.97925356e-41 -8.60036421e-41 3.65745056e-10] [ 6.60036821e-40 1.90536218e-39 -8.10287542e-09] [ 7.95848555e-40 2.29741689e-39 -9.77015447e-09] [-5.25006440e-40 -1.51556305e-39 6.44518858e-09] [-3.25139746e-40 -9.38597599e-40 3.99154528e-09] [ 1.40080042e-40 4.04376249e-40 -1.71967849e-09] [-2.54200869e-40 -7.33814701e-40 3.12067132e-09] [-6.48580517e-40 -1.87229068e-39 7.96223326e-09] [ 3.78524496e-40 1.09270610e-39 -4.64691778e-09] [-2.52448750e-40 -7.28756770e-40 3.09916161e-09] [ 9.57757837e-41 2.76480873e-40 -1.17578174e-09] [ 6.56655579e-41 1.89560138e-40 -8.06136595e-10] [ 4.02068566e-30 -3.48201592e-30 5.93626857e-09] [-3.33019414e-41 -9.61344242e-41 4.08827923e-10] [ 3.48628785e-40 1.00640461e-39 -4.27990610e-09] [ 6.51217581e-40 1.87990323e-39 -7.99460691e-09] [ 3.03862696e-41 8.77176046e-41 -3.73033972e-10] [ 2.75621936e-40 7.95651996e-40 -3.38364489e-09] [-3.19941286e-40 -9.23590938e-40 3.92772691e-09] [ 4.02068566e-30 -3.48201592e-30 -4.40735561e-09] [-1.57312852e-40 -4.54123086e-40 1.93123535e-09] [ 6.41964430e-40 1.85319168e-39 -7.88101154e-09] [ 2.83140423e-40 8.17355996e-40 -3.47594482e-09] [-3.13493648e-40 -9.04978211e-40 3.84857313e-09] [-1.38941371e-40 -4.01089188e-40 1.70569971e-09] [ 4.58027078e-40 1.32221029e-39 -5.62292320e-09] [ 1.76899842e-40 5.10665856e-40 -2.17169305e-09] [ 3.60149776e-40 1.03966285e-39 -4.42134238e-09] [-4.35548019e-40 -1.25731883e-39 5.34696130e-09] [-3.05003978e-40 -8.80470643e-40 3.74435055e-09] [-6.50989357e-40 -1.87924440e-39 7.99180514e-09] [-6.17983994e-42 -1.78396613e-41 7.58661814e-11] [-1.86514362e-40 -5.38420584e-40 2.28972474e-09] [-5.59816511e-40 -1.61605107e-39 6.87253090e-09]] stress = [ 6.34954822e-12 6.34954822e-12 2.98112518e-12 1.37106058e-37 4.74949317e-38 -6.20609881e-28] energy per atom = -3.0800041305458934 =============================================== ==== 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. 0.11456021] [0. 0. 0.197918 ] [0. 0. 0.94791426] [0. 0. 0.36460256] [0. 0. 0.86455764] [0. 0. 0.48955902] [0. 0. 0.7395785 ] [0. 0. 0.57289498] [0. 0. 0.65622712] [0.33333333 0.66666667 0.69794089] [0.33333333 0.66666667 0.53127441] [0.33333333 0.66666667 0.82291637] [0.33333333 0.66666667 0.40624729] [0.33333333 0.66666667 0.32289336] [0.33333333 0.66666667 0.98955751] [0.33333333 0.66666667 0.23956045] [0.33333333 0.66666667 0.07291643] [0.66666667 0.33333333 0.90627195] [0.66666667 0.33333333 0.0312729 ] [0.66666667 0.33333333 0.15627556] [0.66666667 0.33333333 0.28127392] [0.66666667 0.33333333 0.44791724] [0.66666667 0.33333333 0.61460471] [0.66666667 0.33333333 0.78124864] [0. 0. 0.33333662] [0. 0. 0.16666837] [0. 0. 0.45833054] [0. 0. 0.08333016] [0. 0. 0.54166504] [0. 0. 0.62499641] [0. 0. 0.70833801] [0. 0. 0.83333197] [0. 0. 0.91667123] [0.33333333 0.66666667 0.66667129] [0.33333333 0.66666667 0.79167014] [0.33333333 0.66666667 0.49999956] [0.33333333 0.66666667 0.37500197] [0.33333333 0.66666667 0.95833105] [0.33333333 0.66666667 0.20832892] [0.33333333 0.66666667 0.04167131] [0.33333333 0.66666667 0.29166647] [0.66666667 0.33333333 0.58332714] [0.66666667 0.33333333 0.74999974] [0.66666667 0.33333333 0. ] [0.66666667 0.33333333 0.12500004] [0.66666667 0.33333333 0.87500222] [0.66666667 0.33333333 0.41667554] [0.66666667 0.33333333 0.24999992]] spacegroup = 156 cell = [[3.7982, 0, 0], [-1.8991, 3.2893376886541, 0], [0, 0, 74.5043]] ========================================= Step Time Energy fmax BFGS: 0 14:38:27 -147.756998 0.203854 BFGS: 1 14:38:27 -147.758964 0.198904 BFGS: 2 14:38:27 -147.774457 0.202407 BFGS: 3 14:38:27 -147.783725 0.201624 BFGS: 4 14:38:27 -147.800016 0.232445 BFGS: 5 14:38:27 -147.815010 0.220653 BFGS: 6 14:38:27 -147.827188 0.176085 BFGS: 7 14:38:27 -147.834905 0.102941 BFGS: 8 14:38:27 -147.837134 0.081868 BFGS: 9 14:38:27 -147.838382 0.060333 BFGS: 10 14:38:27 -147.839477 0.044302 BFGS: 11 14:38:27 -147.839865 0.029019 BFGS: 12 14:38:27 -147.840032 0.017952 BFGS: 13 14:38:27 -147.840091 0.011569 BFGS: 14 14:38:27 -147.840115 0.009262 BFGS: 15 14:38:27 -147.840128 0.006251 BFGS: 16 14:38:27 -147.840137 0.006542 BFGS: 17 14:38:27 -147.840144 0.005374 BFGS: 18 14:38:27 -147.840147 0.003076 BFGS: 19 14:38:27 -147.840149 0.002635 BFGS: 20 14:38:27 -147.840150 0.002470 BFGS: 21 14:38:27 -147.840150 0.002465 BFGS: 22 14:38:28 -147.840152 0.002594 BFGS: 23 14:38:28 -147.840153 0.002787 BFGS: 24 14:38:28 -147.840155 0.002907 BFGS: 25 14:38:28 -147.840156 0.002845 BFGS: 26 14:38:28 -147.840158 0.002734 BFGS: 27 14:38:28 -147.840159 0.002942 BFGS: 28 14:38:28 -147.840162 0.003480 BFGS: 29 14:38:28 -147.840165 0.005163 BFGS: 30 14:38:28 -147.840170 0.005761 BFGS: 31 14:38:28 -147.840176 0.004615 BFGS: 32 14:38:28 -147.840180 0.004447 BFGS: 33 14:38:28 -147.840183 0.003379 BFGS: 34 14:38:28 -147.840186 0.003900 BFGS: 35 14:38:28 -147.840190 0.003750 BFGS: 36 14:38:28 -147.840193 0.002841 BFGS: 37 14:38:28 -147.840195 0.002213 BFGS: 38 14:38:28 -147.840196 0.001400 BFGS: 39 14:38:28 -147.840197 0.001196 BFGS: 40 14:38:28 -147.840197 0.001110 BFGS: 41 14:38:28 -147.840197 0.001183 BFGS: 42 14:38:28 -147.840198 0.001016 BFGS: 43 14:38:28 -147.840198 0.000787 BFGS: 44 14:38:28 -147.840198 0.000785 BFGS: 45 14:38:28 -147.840198 0.000662 BFGS: 46 14:38:28 -147.840198 0.000475 BFGS: 47 14:38:28 -147.840198 0.000517 BFGS: 48 14:38:28 -147.840198 0.000324 BFGS: 49 14:38:28 -147.840198 0.000215 BFGS: 50 14:38:28 -147.840198 0.000175 BFGS: 51 14:38:28 -147.840198 0.000190 BFGS: 52 14:38:28 -147.840198 0.000260 BFGS: 53 14:38:28 -147.840198 0.000221 BFGS: 54 14:38:29 -147.840198 0.000129 BFGS: 55 14:38:29 -147.840198 0.000103 BFGS: 56 14:38:29 -147.840198 0.000099 BFGS: 57 14:38:29 -147.840198 0.000082 BFGS: 58 14:38:29 -147.840198 0.000100 BFGS: 59 14:38:29 -147.840198 0.000088 BFGS: 60 14:38:29 -147.840198 0.000062 BFGS: 61 14:38:29 -147.840198 0.000050 BFGS: 62 14:38:29 -147.840198 0.000053 BFGS: 63 14:38:29 -147.840198 0.000040 BFGS: 64 14:38:29 -147.840198 0.000037 BFGS: 65 14:38:29 -147.840198 0.000044 BFGS: 66 14:38:29 -147.840198 0.000044 BFGS: 67 14:38:29 -147.840198 0.000037 BFGS: 68 14:38:29 -147.840198 0.000040 BFGS: 69 14:38:29 -147.840198 0.000045 BFGS: 70 14:38:29 -147.840198 0.000047 BFGS: 71 14:38:29 -147.840198 0.000043 BFGS: 72 14:38:29 -147.840198 0.000027 BFGS: 73 14:38:29 -147.840198 0.000013 BFGS: 74 14:38:29 -147.840198 0.000011 BFGS: 75 14:38:29 -147.840198 0.000012 BFGS: 76 14:38:29 -147.840198 0.000017 BFGS: 77 14:38:29 -147.840198 0.000023 BFGS: 78 14:38:29 -147.840198 0.000028 BFGS: 79 14:38:29 -147.840198 0.000026 BFGS: 80 14:38:29 -147.840198 0.000016 BFGS: 81 14:38:29 -147.840198 0.000007 BFGS: 82 14:38:29 -147.840198 0.000003 BFGS: 83 14:38:29 -147.840198 0.000002 BFGS: 84 14:38:29 -147.840198 0.000001 BFGS: 85 14:38:29 -147.840198 0.000001 BFGS: 86 14:38:29 -147.840198 0.000001 BFGS: 87 14:38:29 -147.840198 0.000001 BFGS: 88 14:38:29 -147.840198 0.000001 BFGS: 89 14:38:29 -147.840198 0.000001 BFGS: 90 14:38:30 -147.840198 0.000000 BFGS: 91 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-147.840198 0.000000 BFGS: 1649 14:39:02 -147.840198 0.000000 BFGS: 1650 14:39:02 -147.840198 0.000000 BFGS: 1651 14:39:02 -147.840198 0.000000 BFGS: 1652 14:39:02 -147.840198 0.000000 BFGS: 1653 14:39:03 -147.840198 0.000000 BFGS: 1654 14:39:03 -147.840198 0.000000 BFGS: 1655 14:39:03 -147.840198 0.000000 BFGS: 1656 14:39:03 -147.840198 0.000000 BFGS: 1657 14:39:03 -147.840198 0.000000 BFGS: 1658 14:39:03 -147.840198 0.000000 BFGS: 1659 14:39:03 -147.840198 0.000000 BFGS: 1660 14:39:03 -147.840198 0.000000 BFGS: 1661 14:39:03 -147.840198 0.000000 BFGS: 1662 14:39:03 -147.840198 0.000000 BFGS: 1663 14:39:03 -147.840198 0.000000 BFGS: 1664 14:39:03 -147.840198 0.000000 BFGS: 1665 14:39:03 -147.840198 0.000000 BFGS: 1666 14:39:03 -147.840198 0.000000 BFGS: 1667 14:39:03 -147.840198 0.000000 BFGS: 1668 14:39:03 -147.840198 0.000000 BFGS: 1669 14:39:03 -147.840198 0.000000 BFGS: 1670 14:39:03 -147.840198 0.000000 BFGS: 1671 14:39:03 -147.840198 0.000000 BFGS: 1672 14:39:03 -147.840198 0.000000 BFGS: 1673 14:39:03 -147.840198 0.000000 BFGS: 1674 14:39:04 -147.840198 0.000000 BFGS: 1675 14:39:04 -147.840198 0.000000 BFGS: 1676 14:39:04 -147.840198 0.000000 BFGS: 1677 14:39:04 -147.840198 0.000000 BFGS: 1678 14:39:04 -147.840198 0.000000 BFGS: 1679 14:39:04 -147.840198 0.000000 BFGS: 1680 14:39:04 -147.840198 0.000000 BFGS: 1681 14:39:04 -147.840198 0.000000 BFGS: 1682 14:39:04 -147.840198 0.000000 BFGS: 1683 14:39:04 -147.840198 0.000000 BFGS: 1684 14:39:04 -147.840198 0.000000 BFGS: 1685 14:39:04 -147.840198 0.000000 BFGS: 1686 14:39:04 -147.840198 0.000000 BFGS: 1687 14:39:04 -147.840198 0.000000 BFGS: 1688 14:39:04 -147.840198 0.000000 BFGS: 1689 14:39:04 -147.840198 0.000000 BFGS: 1690 14:39:04 -147.840198 0.000000 BFGS: 1691 14:39:04 -147.840198 0.000000 BFGS: 1692 14:39:04 -147.840198 0.000000 BFGS: 1693 14:39:04 -147.840198 0.000000 BFGS: 1694 14:39:04 -147.840198 0.000000 BFGS: 1695 14:39:04 -147.840198 0.000000 BFGS: 1696 14:39:04 -147.840198 0.000000 BFGS: 1697 14:39:04 -147.840198 0.000000 BFGS: 1698 14:39:04 -147.840198 0.000000 BFGS: 1699 14:39:05 -147.840198 0.000000 BFGS: 1700 14:39:05 -147.840198 0.000000 BFGS: 1701 14:39:05 -147.840198 0.000000 BFGS: 1702 14:39:05 -147.840198 0.000000 BFGS: 1703 14:39:05 -147.840198 0.000000 BFGS: 1704 14:39:05 -147.840198 0.000000 BFGS: 1705 14:39:05 -147.840198 0.000000 BFGS: 1706 14:39:05 -147.840198 0.000000 BFGS: 1707 14:39:05 -147.840198 0.000000 BFGS: 1708 14:39:05 -147.840198 0.000000 BFGS: 1709 14:39:05 -147.840198 0.000000 BFGS: 1710 14:39:05 -147.840198 0.000000 BFGS: 1711 14:39:05 -147.840198 0.000000 BFGS: 1712 14:39:05 -147.840198 0.000000 BFGS: 1713 14:39:05 -147.840198 0.000000 BFGS: 1714 14:39:05 -147.840198 0.000000 BFGS: 1715 14:39:05 -147.840198 0.000000 BFGS: 1716 14:39:05 -147.840198 0.000000 BFGS: 1717 14:39:05 -147.840198 0.000000 BFGS: 1718 14:39:05 -147.840198 0.000000 BFGS: 1719 14:39:05 -147.840198 0.000000 BFGS: 1720 14:39:05 -147.840198 0.000000 BFGS: 1721 14:39:05 -147.840198 0.000000 BFGS: 1722 14:39:05 -147.840198 0.000000 BFGS: 1723 14:39:06 -147.840198 0.000000 BFGS: 1724 14:39:06 -147.840198 0.000000 BFGS: 1725 14:39:06 -147.840198 0.000000 BFGS: 1726 14:39:06 -147.840198 0.000000 BFGS: 1727 14:39:06 -147.840198 0.000000 BFGS: 1728 14:39:06 -147.840198 0.000000 BFGS: 1729 14:39:06 -147.840198 0.000000 BFGS: 1730 14:39:06 -147.840198 0.000000 BFGS: 1731 14:39:06 -147.840198 0.000000 BFGS: 1732 14:39:06 -147.840198 0.000000 BFGS: 1733 14:39:06 -147.840198 0.000000 BFGS: 1734 14:39:06 -147.840198 0.000000 BFGS: 1735 14:39:06 -147.840198 0.000000 BFGS: 1736 14:39:06 -147.840198 0.000000 BFGS: 1737 14:39:06 -147.840198 0.000000 BFGS: 1738 14:39:06 -147.840198 0.000000 BFGS: 1739 14:39:06 -147.840198 0.000000 BFGS: 1740 14:39:06 -147.840198 0.000000 BFGS: 1741 14:39:06 -147.840198 0.000000 BFGS: 1742 14:39:06 -147.840198 0.000000 BFGS: 1743 14:39:06 -147.840198 0.000000 BFGS: 1744 14:39:06 -147.840198 0.000000 BFGS: 1745 14:39:06 -147.840198 0.000000 BFGS: 1746 14:39:06 -147.840198 0.000000 BFGS: 1747 14:39:06 -147.840198 0.000000 BFGS: 1748 14:39:07 -147.840198 0.000000 BFGS: 1749 14:39:07 -147.840198 0.000000 BFGS: 1750 14:39:07 -147.840198 0.000000 BFGS: 1751 14:39:07 -147.840198 0.000000 BFGS: 1752 14:39:07 -147.840198 0.000000 BFGS: 1753 14:39:07 -147.840198 0.000000 BFGS: 1754 14:39:07 -147.840198 0.000000 BFGS: 1755 14:39:07 -147.840198 0.000000 BFGS: 1756 14:39:07 -147.840198 0.000000 BFGS: 1757 14:39:07 -147.840198 0.000000 BFGS: 1758 14:39:07 -147.840198 0.000000 BFGS: 1759 14:39:07 -147.840198 0.000000 BFGS: 1760 14:39:07 -147.840198 0.000000 BFGS: 1761 14:39:07 -147.840198 0.000000 BFGS: 1762 14:39:07 -147.840198 0.000000 BFGS: 1763 14:39:07 -147.840198 0.000000 BFGS: 1764 14:39:07 -147.840198 0.000000 BFGS: 1765 14:39:07 -147.840198 0.000000 BFGS: 1766 14:39:07 -147.840198 0.000000 BFGS: 1767 14:39:07 -147.840198 0.000000 BFGS: 1768 14:39:07 -147.840198 0.000000 BFGS: 1769 14:39:07 -147.840198 0.000000 BFGS: 1770 14:39:07 -147.840198 0.000000 BFGS: 1771 14:39:07 -147.840198 0.000000 BFGS: 1772 14:39:08 -147.840198 0.000000 BFGS: 1773 14:39:08 -147.840198 0.000000 BFGS: 1774 14:39:08 -147.840198 0.000000 BFGS: 1775 14:39:08 -147.840198 0.000000 BFGS: 1776 14:39:08 -147.840198 0.000000 BFGS: 1777 14:39:08 -147.840198 0.000000 BFGS: 1778 14:39:08 -147.840198 0.000000 BFGS: 1779 14:39:08 -147.840198 0.000000 BFGS: 1780 14:39:08 -147.840198 0.000000 BFGS: 1781 14:39:08 -147.840198 0.000000 BFGS: 1782 14:39:08 -147.840198 0.000000 BFGS: 1783 14:39:08 -147.840198 0.000000 BFGS: 1784 14:39:08 -147.840198 0.000000 BFGS: 1785 14:39:08 -147.840198 0.000000 BFGS: 1786 14:39:08 -147.840198 0.000000 BFGS: 1787 14:39:08 -147.840198 0.000000 BFGS: 1788 14:39:08 -147.840198 0.000000 BFGS: 1789 14:39:08 -147.840198 0.000000 BFGS: 1790 14:39:08 -147.840198 0.000000 BFGS: 1791 14:39:08 -147.840198 0.000000 BFGS: 1792 14:39:08 -147.840198 0.000000 BFGS: 1793 14:39:08 -147.840198 0.000000 BFGS: 1794 14:39:08 -147.840198 0.000000 BFGS: 1795 14:39:08 -147.840198 0.000000 BFGS: 1796 14:39:09 -147.840198 0.000000 BFGS: 1797 14:39:09 -147.840198 0.000000 BFGS: 1798 14:39:09 -147.840198 0.000000 BFGS: 1799 14:39:09 -147.840198 0.000000 BFGS: 1800 14:39:09 -147.840198 0.000000 BFGS: 1801 14:39:09 -147.840198 0.000000 BFGS: 1802 14:39:09 -147.840198 0.000000 BFGS: 1803 14:39:09 -147.840198 0.000000 BFGS: 1804 14:39:09 -147.840198 0.000000 BFGS: 1805 14:39:09 -147.840198 0.000000 BFGS: 1806 14:39:09 -147.840198 0.000000 BFGS: 1807 14:39:09 -147.840198 0.000000 BFGS: 1808 14:39:09 -147.840198 0.000000 BFGS: 1809 14:39:09 -147.840198 0.000000 BFGS: 1810 14:39:09 -147.840198 0.000000 BFGS: 1811 14:39:09 -147.840198 0.000000 BFGS: 1812 14:39:09 -147.840198 0.000000 BFGS: 1813 14:39:09 -147.840198 0.000000 BFGS: 1814 14:39:09 -147.840198 0.000000 BFGS: 1815 14:39:09 -147.840198 0.000000 BFGS: 1816 14:39:09 -147.840198 0.000000 Minimization converged after 1816 steps. Maximum force component: 9.936154443386722e-09 eV/Angstrom Maximum stress component: 5.958580277548429e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', '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 = [[2.31888561e-34 2.18162535e-34 1.14583282e-01] [4.46030329e-34 0.00000000e+00 1.97916615e-01] [1.20166510e-33 6.39943435e-34 9.47916616e-01] [2.16912712e-33 6.98120111e-34 3.64583283e-01] [0.00000000e+00 0.00000000e+00 8.64583283e-01] [1.15622395e-33 9.01738477e-34 4.89583283e-01] [1.85398929e-33 0.00000000e+00 7.39583284e-01] [1.83646239e-33 3.72330726e-33 5.72916617e-01] [3.45572145e-33 0.00000000e+00 6.56249951e-01] [3.33333333e-01 6.66666667e-01 6.97916617e-01] [3.33333333e-01 6.66666667e-01 5.31249950e-01] [3.33333333e-01 6.66666667e-01 8.22916617e-01] [3.33333333e-01 6.66666667e-01 4.06249950e-01] [3.33333333e-01 6.66666667e-01 3.22916616e-01] [3.33333333e-01 6.66666667e-01 9.89583282e-01] [3.33333333e-01 6.66666667e-01 2.39583282e-01] [3.33333333e-01 6.66666667e-01 7.29166152e-02] [6.66666667e-01 3.33333333e-01 9.06249950e-01] [6.66666667e-01 3.33333333e-01 3.12499487e-02] [6.66666667e-01 3.33333333e-01 1.56249948e-01] [6.66666667e-01 3.33333333e-01 2.81249949e-01] [6.66666667e-01 3.33333333e-01 4.47916617e-01] [6.66666667e-01 3.33333333e-01 6.14583284e-01] [6.66666667e-01 3.33333333e-01 7.81249950e-01] [1.42601801e-33 0.00000000e+00 3.33333282e-01] [8.73220947e-34 1.45441690e-35 1.66666615e-01] [8.41193553e-34 5.23590083e-34 4.58333283e-01] [3.68160824e-34 0.00000000e+00 8.33332818e-02] [3.87406513e-34 2.21071369e-33 5.41666617e-01] [0.00000000e+00 6.39943435e-34 6.24999951e-01] [2.03631351e-33 0.00000000e+00 7.08333284e-01] [1.87793148e-33 5.81766759e-34 8.33333283e-01] [1.89560832e-33 1.22171019e-33 9.16666616e-01] [3.33333333e-01 6.66666667e-01 6.66666617e-01] [3.33333333e-01 6.66666667e-01 7.91666617e-01] [3.33333333e-01 6.66666667e-01 4.99999950e-01] [3.33333333e-01 6.66666667e-01 3.74999949e-01] [3.33333333e-01 6.66666667e-01 9.58333282e-01] [3.33333333e-01 6.66666667e-01 2.08333282e-01] [3.33333333e-01 6.66666667e-01 4.16666153e-02] [3.33333333e-01 6.66666667e-01 2.91666616e-01] [6.66666667e-01 3.33333333e-01 5.83333284e-01] [6.66666667e-01 3.33333333e-01 7.49999951e-01] [6.66666667e-01 3.33333333e-01 9.99999949e-01] [6.66666667e-01 3.33333333e-01 1.24999948e-01] [6.66666667e-01 3.33333333e-01 8.74999950e-01] [6.66666667e-01 3.33333333e-01 4.16666616e-01] [6.66666667e-01 3.33333333e-01 2.49999949e-01]] cellpar = Cell([[3.8226184424998326, 2.7556811570956665e-18, -2.972220668443499e-20], [-1.9113092212499163, 3.310484680180085, -5.944441336886998e-20], [-5.824461472705691e-19, -1.681377199575784e-18, 74.90771732251125]]) forces = [[-6.11569380e-29 -1.76544873e-28 7.86532222e-09] [ 1.11511295e-30 -2.38200717e-28 8.13011746e-09] [ 4.79785078e-29 -9.13110287e-29 1.58597541e-09] [-3.00586561e-29 -5.19517068e-29 2.31452155e-09] [ 1.06273317e-29 3.06784641e-29 -1.36676869e-09] [ 7.58577383e-29 1.23828166e-29 -3.03373113e-09] [ 5.18900471e-29 1.49793663e-28 -6.67351823e-09] [ 6.77221619e-29 1.95497042e-28 -8.70966799e-09] [-1.44625518e-30 2.37244792e-28 -8.08752965e-09] [ 6.51966699e-29 2.23026734e-28 -9.93615444e-09] [-1.13576225e-29 1.85419699e-28 -5.77864895e-09] [ 9.74648040e-29 6.31503231e-29 -5.29549490e-09] [-4.84552409e-30 -1.39878232e-29 6.23177182e-10] [-4.22201761e-29 -8.12556312e-29 3.62005257e-09] [-3.71930823e-29 -1.07367180e-28 4.78335878e-09] [-5.57879331e-29 -1.61045891e-28 7.17482079e-09] [-6.83805848e-29 -1.68380946e-28 7.50160778e-09] [ 9.85907584e-31 2.84607004e-30 -1.26796420e-10] [-4.96906644e-29 -1.43444592e-28 6.39065819e-09] [-6.40845746e-29 -1.84996232e-28 8.24184214e-09] [-5.43940985e-29 -1.57022237e-28 6.99556135e-09] [ 1.84385677e-29 5.32275602e-29 -2.37136262e-09] [ 5.69210820e-29 1.64317010e-28 -7.32055374e-09] [ 5.34986449e-29 1.54437285e-28 -6.88039811e-09] [-7.42312361e-29 -7.68750949e-30 2.82454860e-09] [-6.50125997e-29 -1.87675210e-28 8.36119435e-09] [ 3.40562784e-29 9.83120075e-29 -4.37993811e-09] [-5.60594645e-29 -1.85043174e-28 8.24393347e-09] [ 4.43676445e-29 1.51291797e-28 -6.74026218e-09] [ 6.00732722e-29 1.73416599e-28 -7.72595322e-09] [ 5.66802335e-30 2.34568505e-28 -7.96829733e-09] [-2.93511748e-29 1.33476788e-28 -3.46451923e-09] [-1.04282318e-29 -3.01037121e-29 1.34116268e-09] [ 6.25681299e-29 2.03832073e-28 -9.08100532e-09] [ 4.64997096e-29 1.34233099e-28 -5.98027323e-09] [ 3.88731328e-29 8.90036289e-29 -3.96523676e-09] [ 3.59066985e-29 -1.14552621e-28 2.62142101e-09] [-2.35091303e-29 -9.10784531e-29 4.05767309e-09] [-9.05833725e-30 -2.21142059e-28 7.37013028e-09] [-4.75119246e-29 -1.37155112e-28 6.11045301e-09] [-3.81559051e-29 -1.10146611e-28 4.90718630e-09] [ 6.29958856e-29 1.81853458e-28 -8.10182712e-09] [ 5.21356393e-29 1.50502627e-28 -6.70510355e-09] [-4.40785342e-29 -1.27243768e-28 5.66888870e-09] [-6.85145955e-29 -1.97784601e-28 8.81158194e-09] [ 7.38626393e-30 2.13223073e-29 -9.49938760e-10] [ 1.50249385e-29 4.33732614e-29 -1.93233975e-09] [-5.46628908e-29 -1.57798174e-28 7.03013041e-09]] stress = [-1.44306852e-12 -1.44306852e-12 -5.95858028e-12 -2.61586452e-26 -9.06162051e-27 -5.95741776e-28] energy per atom = -3.080004130545881 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1 Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 2 Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 3 Parameter sets [4] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 4 Parameter sets [5] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 5 Parameter sets [6] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 6