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 16:29:00 -147.753965 0.2078 BFGS: 1 16:29:00 -147.755968 0.2027 BFGS: 2 16:29:00 -147.773792 0.2080 BFGS: 3 16:29:00 -147.784135 0.2137 BFGS: 4 16:29:00 -147.800511 0.2349 BFGS: 5 16:29:00 -147.815457 0.2121 BFGS: 6 16:29:00 -147.827303 0.1594 BFGS: 7 16:29:00 -147.834632 0.0930 BFGS: 8 16:29:00 -147.836909 0.0856 BFGS: 9 16:29:00 -147.838718 0.0568 BFGS: 10 16:29:00 -147.839721 0.0464 BFGS: 11 16:29:00 -147.840003 0.0240 BFGS: 12 16:29:00 -147.840093 0.0122 BFGS: 13 16:29:00 -147.840126 0.0080 BFGS: 14 16:29:00 -147.840137 0.0058 BFGS: 15 16:29:00 -147.840142 0.0038 BFGS: 16 16:29:00 -147.840144 0.0035 BFGS: 17 16:29:00 -147.840147 0.0035 BFGS: 18 16:29:00 -147.840149 0.0031 BFGS: 19 16:29:00 -147.840150 0.0027 BFGS: 20 16:29:01 -147.840151 0.0025 BFGS: 21 16:29:01 -147.840152 0.0024 BFGS: 22 16:29:01 -147.840153 0.0024 BFGS: 23 16:29:01 -147.840155 0.0028 BFGS: 24 16:29:01 -147.840157 0.0030 BFGS: 25 16:29:01 -147.840160 0.0026 BFGS: 26 16:29:01 -147.840162 0.0028 BFGS: 27 16:29:01 -147.840165 0.0030 BFGS: 28 16:29:01 -147.840168 0.0041 BFGS: 29 16:29:01 -147.840173 0.0059 BFGS: 30 16:29:01 -147.840178 0.0058 BFGS: 31 16:29:01 -147.840183 0.0036 BFGS: 32 16:29:01 -147.840185 0.0027 BFGS: 33 16:29:01 -147.840187 0.0026 BFGS: 34 16:29:01 -147.840189 0.0025 BFGS: 35 16:29:01 -147.840191 0.0033 BFGS: 36 16:29:01 -147.840194 0.0032 BFGS: 37 16:29:01 -147.840195 0.0021 BFGS: 38 16:29:01 -147.840196 0.0018 BFGS: 39 16:29:01 -147.840196 0.0019 BFGS: 40 16:29:01 -147.840197 0.0015 BFGS: 41 16:29:01 -147.840197 0.0013 BFGS: 42 16:29:01 -147.840198 0.0009 BFGS: 43 16:29:01 -147.840198 0.0008 BFGS: 44 16:29:01 -147.840198 0.0005 BFGS: 45 16:29:01 -147.840198 0.0005 BFGS: 46 16:29:01 -147.840198 0.0007 BFGS: 47 16:29:01 -147.840198 0.0007 BFGS: 48 16:29:01 -147.840198 0.0004 BFGS: 49 16:29:01 -147.840198 0.0003 BFGS: 50 16:29:01 -147.840198 0.0002 BFGS: 51 16:29:01 -147.840198 0.0002 BFGS: 52 16:29:01 -147.840198 0.0002 BFGS: 53 16:29:01 -147.840198 0.0002 BFGS: 54 16:29:01 -147.840198 0.0002 BFGS: 55 16:29:01 -147.840198 0.0001 BFGS: 56 16:29:01 -147.840198 0.0001 BFGS: 57 16:29:01 -147.840198 0.0001 BFGS: 58 16:29:01 -147.840198 0.0001 BFGS: 59 16:29:01 -147.840198 0.0002 BFGS: 60 16:29:01 -147.840198 0.0002 BFGS: 61 16:29:01 -147.840198 0.0001 BFGS: 62 16:29:01 -147.840198 0.0001 BFGS: 63 16:29:01 -147.840198 0.0001 BFGS: 64 16:29:01 -147.840198 0.0001 BFGS: 65 16:29:01 -147.840198 0.0001 BFGS: 66 16:29:01 -147.840198 0.0001 BFGS: 67 16:29:01 -147.840198 0.0001 BFGS: 68 16:29:01 -147.840198 0.0001 BFGS: 69 16:29:01 -147.840198 0.0001 BFGS: 70 16:29:01 -147.840198 0.0001 BFGS: 71 16:29:01 -147.840198 0.0000 BFGS: 72 16:29:01 -147.840198 0.0000 BFGS: 73 16:29:02 -147.840198 0.0000 BFGS: 74 16:29:02 -147.840198 0.0000 BFGS: 75 16:29:02 -147.840198 0.0000 BFGS: 76 16:29:02 -147.840198 0.0000 BFGS: 77 16:29:02 -147.840198 0.0000 BFGS: 78 16:29:02 -147.840198 0.0000 BFGS: 79 16:29:02 -147.840198 0.0000 BFGS: 80 16:29:02 -147.840198 0.0000 BFGS: 81 16:29:02 -147.840198 0.0000 BFGS: 82 16:29:02 -147.840198 0.0000 BFGS: 83 16:29:02 -147.840198 0.0000 BFGS: 84 16:29:02 -147.840198 0.0000 BFGS: 85 16:29:02 -147.840198 0.0000 BFGS: 86 16:29:02 -147.840198 0.0000 BFGS: 87 16:29:02 -147.840198 0.0000 BFGS: 88 16:29:02 -147.840198 0.0000 BFGS: 89 16:29:02 -147.840198 0.0000 BFGS: 90 16:29:02 -147.840198 0.0000 BFGS: 91 16:29:02 -147.840198 0.0000 BFGS: 92 16:29:02 -147.840198 0.0000 BFGS: 93 16:29:02 -147.840198 0.0000 BFGS: 94 16:29:02 -147.840198 0.0000 BFGS: 95 16:29:02 -147.840198 0.0000 BFGS: 96 16:29:02 -147.840198 0.0000 BFGS: 97 16:29:02 -147.840198 0.0000 BFGS: 98 16:29:02 -147.840198 0.0000 BFGS: 99 16:29:02 -147.840198 0.0000 BFGS: 100 16:29:02 -147.840198 0.0000 BFGS: 101 16:29:02 -147.840198 0.0000 BFGS: 102 16:29:02 -147.840198 0.0000 BFGS: 103 16:29:02 -147.840198 0.0000 BFGS: 104 16:29:02 -147.840198 0.0000 BFGS: 105 16:29:02 -147.840198 0.0000 BFGS: 106 16:29:02 -147.840198 0.0000 BFGS: 107 16:29:02 -147.840198 0.0000 BFGS: 108 16:29:02 -147.840198 0.0000 BFGS: 109 16:29:02 -147.840198 0.0000 BFGS: 110 16:29:02 -147.840198 0.0000 BFGS: 111 16:29:03 -147.840198 0.0000 BFGS: 112 16:29:03 -147.840198 0.0000 BFGS: 113 16:29:03 -147.840198 0.0000 BFGS: 114 16:29:03 -147.840198 0.0000 BFGS: 115 16:29:03 -147.840198 0.0000 BFGS: 116 16:29:03 -147.840198 0.0000 BFGS: 117 16:29:03 -147.840198 0.0000 BFGS: 118 16:29:03 -147.840198 0.0000 BFGS: 119 16:29:03 -147.840198 0.0000 BFGS: 120 16:29:03 -147.840198 0.0000 BFGS: 121 16:29:03 -147.840198 0.0000 BFGS: 122 16:29:03 -147.840198 0.0000 BFGS: 123 16:29:03 -147.840198 0.0000 BFGS: 124 16:29:03 -147.840198 0.0000 BFGS: 125 16:29:03 -147.840198 0.0000 BFGS: 126 16:29:04 -147.840198 0.0000 BFGS: 127 16:29:04 -147.840198 0.0000 BFGS: 128 16:29:04 -147.840198 0.0000 BFGS: 129 16:29:04 -147.840198 0.0000 BFGS: 130 16:29:04 -147.840198 0.0000 BFGS: 131 16:29:04 -147.840198 0.0000 BFGS: 132 16:29:04 -147.840198 0.0000 BFGS: 133 16:29:04 -147.840198 0.0000 BFGS: 134 16:29:04 -147.840198 0.0000 BFGS: 135 16:29:04 -147.840198 0.0000 BFGS: 136 16:29:04 -147.840198 0.0000 BFGS: 137 16:29:04 -147.840198 0.0000 BFGS: 138 16:29:04 -147.840198 0.0000 BFGS: 139 16:29:04 -147.840198 0.0000 BFGS: 140 16:29:04 -147.840198 0.0000 BFGS: 141 16:29:04 -147.840198 0.0000 BFGS: 142 16:29:04 -147.840198 0.0000 BFGS: 143 16:29:04 -147.840198 0.0000 BFGS: 144 16:29:04 -147.840198 0.0000 BFGS: 145 16:29:04 -147.840198 0.0000 BFGS: 146 16:29:04 -147.840198 0.0000 BFGS: 147 16:29:04 -147.840198 0.0000 BFGS: 148 16:29:04 -147.840198 0.0000 BFGS: 149 16:29:04 -147.840198 0.0000 BFGS: 150 16:29:04 -147.840198 0.0000 BFGS: 151 16:29:04 -147.840198 0.0000 BFGS: 152 16:29:04 -147.840198 0.0000 BFGS: 153 16:29:04 -147.840198 0.0000 BFGS: 154 16:29:04 -147.840198 0.0000 BFGS: 155 16:29:04 -147.840198 0.0000 BFGS: 156 16:29:04 -147.840198 0.0000 BFGS: 157 16:29:04 -147.840198 0.0000 BFGS: 158 16:29:04 -147.840198 0.0000 BFGS: 159 16:29:05 -147.840198 0.0000 BFGS: 160 16:29:05 -147.840198 0.0000 BFGS: 161 16:29:05 -147.840198 0.0000 BFGS: 162 16:29:05 -147.840198 0.0000 BFGS: 163 16:29:05 -147.840198 0.0000 BFGS: 164 16:29:05 -147.840198 0.0000 BFGS: 165 16:29:05 -147.840198 0.0000 BFGS: 166 16:29:05 -147.840198 0.0000 BFGS: 167 16:29:05 -147.840198 0.0000 BFGS: 168 16:29:05 -147.840198 0.0000 BFGS: 169 16:29:05 -147.840198 0.0000 BFGS: 170 16:29:05 -147.840198 0.0000 BFGS: 171 16:29:05 -147.840198 0.0000 BFGS: 172 16:29:05 -147.840198 0.0000 BFGS: 173 16:29:05 -147.840198 0.0000 BFGS: 174 16:29:05 -147.840198 0.0000 Minimization converged after 174 steps. Maximum force component: 9.670693109633699e-09 eV/Angstrom Maximum stress component: 3.538172316635996e-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 4.65413408e-33 7.29166665e-02] [1.06710932e-32 1.48932290e-32 8.22916666e-01] [0.00000000e+00 7.44661452e-33 6.97916666e-01] [1.00030467e-31 1.93611978e-31 9.06250000e-01] [0.00000000e+00 2.97864581e-32 9.89583333e-01] [3.07841153e-32 7.44661452e-32 5.31250000e-01] [0.00000000e+00 0.00000000e+00 3.64583333e-01] [0.00000000e+00 7.44661452e-33 2.39583333e-01] [0.00000000e+00 1.48932290e-32 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] [3.78476548e-32 5.95729162e-32 5.00000000e-01] [3.49180011e-33 5.21263016e-32 6.66666666e-01] [0.00000000e+00 7.44661452e-33 3.33333333e-01] [0.00000000e+00 1.11699218e-32 2.08333333e-01] [4.68307247e-33 3.72330726e-33 1.25000000e-01] [0.00000000e+00 9.30826815e-34 4.16666665e-02] [3.22806010e-32 9.68059888e-32 7.91666666e-01] [6.82845093e-32 2.01058592e-31 8.75000000e-01] [7.44661452e-32 1.48932290e-31 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([[3.82261844248026, -9.160014634592688e-19, 3.832253837125382e-18], [-1.91130922124013, 3.3104846801628094, 8.739698392501408e-18], [7.518390599006215e-17, 2.413790976856366e-16, 74.90771732330923]]) forces = [[ 8.93532836e-28 2.86870104e-27 8.90250436e-10] [ 4.18820534e-27 1.34503959e-26 4.17382141e-09] [-9.03293098e-27 -2.90003652e-26 -8.99974843e-09] [-2.08363927e-27 -6.68955622e-27 -2.07598500e-09] [-1.32863107e-27 -4.26639745e-27 -1.32400070e-09] [-7.68080232e-27 -2.46593351e-26 -7.65258683e-09] [ 5.96850311e-27 1.91619719e-26 5.94657776e-09] [ 1.41288270e-27 4.53608184e-27 1.40769246e-09] [ 9.17273146e-28 2.94491968e-27 9.13903536e-10] [ 4.57272793e-27 1.46808140e-26 4.55592998e-09] [ 8.95536837e-27 2.87513492e-26 8.92247076e-09] [-7.40033358e-27 -2.37588859e-26 -7.37314840e-09] [-7.92100560e-27 -2.54305115e-26 -7.89190772e-09] [ 2.02989993e-27 6.51702526e-27 2.02244308e-09] [-2.34725190e-27 -7.53588868e-27 -2.33862925e-09] [ 2.21780230e-27 7.12028872e-27 2.20965518e-09] [ 4.48861535e-27 1.44107693e-26 4.47212639e-09] [ 5.37139412e-27 1.72441375e-26 5.35141190e-09] [-1.80599265e-27 -5.79897423e-27 -1.79960869e-09] [-6.37088792e-27 -2.04538346e-26 -6.34748441e-09] [ 5.05132218e-28 1.62173483e-27 5.03276611e-10] [ 9.70634946e-27 3.11623857e-26 9.67069311e-09] [-1.14364420e-27 -3.66839663e-27 -1.13869191e-09] [-5.69215440e-27 -1.82747501e-26 -5.67124422e-09] [-8.17550731e-27 -2.62475932e-26 -8.14547452e-09] [-3.12790458e-27 -1.00421862e-26 -3.11641420e-09] [ 7.95352872e-28 2.54939512e-27 7.91429658e-10] [ 4.78980827e-27 1.53740596e-26 4.77133658e-09] [-7.33575039e-28 -2.35515405e-27 -7.30880245e-10] [ 1.06026272e-28 3.41205772e-28 1.05887153e-10] [ 5.31970476e-27 1.70789948e-26 5.30016279e-09] [-2.22609942e-27 -7.15102439e-27 -2.21892331e-09] [ 1.00807146e-27 3.23642906e-27 1.00436830e-09] [-2.54851922e-28 -8.18206054e-28 -2.53915722e-10] [-1.03972233e-27 -3.33804467e-27 -1.03590290e-09] [ 5.23089509e-28 1.67938699e-27 5.21167935e-10] [-2.17064513e-27 -6.96888990e-27 -2.16267125e-09] [ 8.30742814e-27 2.66711270e-26 8.27691073e-09] [ 8.87688919e-27 2.84993906e-26 8.84427986e-09] [-2.38403680e-27 -7.65398717e-27 -2.37527902e-09] [-4.83049720e-27 -1.55083863e-26 -4.81275233e-09] [ 4.39008374e-27 1.40944320e-26 4.37395673e-09] [ 7.33490236e-27 2.35488179e-26 7.30795754e-09] [-9.16034106e-27 -2.94094172e-26 -9.12669047e-09] [-7.95498418e-27 -2.55355026e-26 -7.92476000e-09] [ 2.02092609e-27 6.48492374e-27 2.01275109e-09] [-2.27512606e-27 -7.30392415e-27 -2.26664318e-09] [ 2.44185142e-27 7.83960190e-27 2.43288126e-09]] stress = [-3.53817232e-12 -3.53817232e-12 -1.30708190e-12 2.08608809e-28 -3.29424306e-28 -9.17890696e-28] energy per atom = -3.080004130545923 =============================================== ==== 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 16:29:09 -147.754333 0.2055 BFGS: 1 16:29:09 -147.756221 0.2013 BFGS: 2 16:29:09 -147.777760 0.1963 BFGS: 3 16:29:10 -147.792073 0.2426 BFGS: 4 16:29:10 -147.806087 0.2613 BFGS: 5 16:29:10 -147.819752 0.2317 BFGS: 6 16:29:10 -147.831081 0.1737 BFGS: 7 16:29:10 -147.837081 0.0963 BFGS: 8 16:29:10 -147.838149 0.0829 BFGS: 9 16:29:10 -147.839359 0.0473 BFGS: 10 16:29:10 -147.839761 0.0362 BFGS: 11 16:29:10 -147.840027 0.0221 BFGS: 12 16:29:10 -147.840106 0.0117 BFGS: 13 16:29:10 -147.840134 0.0095 BFGS: 14 16:29:10 -147.840146 0.0071 BFGS: 15 16:29:10 -147.840156 0.0057 BFGS: 16 16:29:10 -147.840162 0.0060 BFGS: 17 16:29:10 -147.840167 0.0042 BFGS: 18 16:29:10 -147.840169 0.0020 BFGS: 19 16:29:10 -147.840169 0.0019 BFGS: 20 16:29:10 -147.840170 0.0020 BFGS: 21 16:29:10 -147.840170 0.0021 BFGS: 22 16:29:10 -147.840171 0.0022 BFGS: 23 16:29:10 -147.840172 0.0023 BFGS: 24 16:29:10 -147.840172 0.0022 BFGS: 25 16:29:10 -147.840173 0.0022 BFGS: 26 16:29:10 -147.840175 0.0023 BFGS: 27 16:29:10 -147.840176 0.0028 BFGS: 28 16:29:10 -147.840178 0.0037 BFGS: 29 16:29:10 -147.840182 0.0047 BFGS: 30 16:29:10 -147.840187 0.0039 BFGS: 31 16:29:10 -147.840190 0.0034 BFGS: 32 16:29:10 -147.840192 0.0033 BFGS: 33 16:29:10 -147.840194 0.0029 BFGS: 34 16:29:10 -147.840195 0.0028 BFGS: 35 16:29:10 -147.840197 0.0019 BFGS: 36 16:29:10 -147.840197 0.0009 BFGS: 37 16:29:10 -147.840198 0.0006 BFGS: 38 16:29:10 -147.840198 0.0006 BFGS: 39 16:29:11 -147.840198 0.0005 BFGS: 40 16:29:11 -147.840198 0.0005 BFGS: 41 16:29:11 -147.840198 0.0006 BFGS: 42 16:29:11 -147.840198 0.0006 BFGS: 43 16:29:11 -147.840198 0.0004 BFGS: 44 16:29:11 -147.840198 0.0003 BFGS: 45 16:29:11 -147.840198 0.0003 BFGS: 46 16:29:11 -147.840198 0.0003 BFGS: 47 16:29:11 -147.840198 0.0002 BFGS: 48 16:29:11 -147.840198 0.0002 BFGS: 49 16:29:11 -147.840198 0.0001 BFGS: 50 16:29:11 -147.840198 0.0001 BFGS: 51 16:29:11 -147.840198 0.0002 BFGS: 52 16:29:11 -147.840198 0.0002 BFGS: 53 16:29:11 -147.840198 0.0002 BFGS: 54 16:29:11 -147.840198 0.0002 BFGS: 55 16:29:11 -147.840198 0.0001 BFGS: 56 16:29:11 -147.840198 0.0001 BFGS: 57 16:29:11 -147.840198 0.0001 BFGS: 58 16:29:11 -147.840198 0.0002 BFGS: 59 16:29:11 -147.840198 0.0002 BFGS: 60 16:29:11 -147.840198 0.0001 BFGS: 61 16:29:12 -147.840198 0.0001 BFGS: 62 16:29:12 -147.840198 0.0001 BFGS: 63 16:29:12 -147.840198 0.0001 BFGS: 64 16:29:12 -147.840198 0.0001 BFGS: 65 16:29:12 -147.840198 0.0001 BFGS: 66 16:29:12 -147.840198 0.0000 BFGS: 67 16:29:12 -147.840198 0.0000 BFGS: 68 16:29:12 -147.840198 0.0000 BFGS: 69 16:29:12 -147.840198 0.0000 BFGS: 70 16:29:12 -147.840198 0.0000 BFGS: 71 16:29:12 -147.840198 0.0001 BFGS: 72 16:29:12 -147.840198 0.0000 BFGS: 73 16:29:12 -147.840198 0.0000 BFGS: 74 16:29:12 -147.840198 0.0000 BFGS: 75 16:29:12 -147.840198 0.0000 BFGS: 76 16:29:12 -147.840198 0.0000 BFGS: 77 16:29:12 -147.840198 0.0000 BFGS: 78 16:29:12 -147.840198 0.0000 BFGS: 79 16:29:12 -147.840198 0.0000 BFGS: 80 16:29:12 -147.840198 0.0000 BFGS: 81 16:29:12 -147.840198 0.0000 BFGS: 82 16:29:12 -147.840198 0.0000 BFGS: 83 16:29:12 -147.840198 0.0000 BFGS: 84 16:29:12 -147.840198 0.0000 BFGS: 85 16:29:12 -147.840198 0.0000 BFGS: 86 16:29:12 -147.840198 0.0000 BFGS: 87 16:29:12 -147.840198 0.0000 BFGS: 88 16:29:12 -147.840198 0.0000 BFGS: 89 16:29:12 -147.840198 0.0000 BFGS: 90 16:29:12 -147.840198 0.0000 BFGS: 91 16:29:12 -147.840198 0.0000 BFGS: 92 16:29:13 -147.840198 0.0000 BFGS: 93 16:29:13 -147.840198 0.0000 BFGS: 94 16:29:13 -147.840198 0.0000 BFGS: 95 16:29:13 -147.840198 0.0000 BFGS: 96 16:29:13 -147.840198 0.0000 BFGS: 97 16:29:13 -147.840198 0.0000 BFGS: 98 16:29:13 -147.840198 0.0000 BFGS: 99 16:29:13 -147.840198 0.0000 BFGS: 100 16:29:13 -147.840198 0.0000 BFGS: 101 16:29:13 -147.840198 0.0000 BFGS: 102 16:29:13 -147.840198 0.0000 BFGS: 103 16:29:13 -147.840198 0.0000 BFGS: 104 16:29:13 -147.840198 0.0000 BFGS: 105 16:29:13 -147.840198 0.0000 BFGS: 106 16:29:13 -147.840198 0.0000 BFGS: 107 16:29:13 -147.840198 0.0000 BFGS: 108 16:29:13 -147.840198 0.0000 BFGS: 109 16:29:13 -147.840198 0.0000 BFGS: 110 16:29:13 -147.840198 0.0000 BFGS: 111 16:29:13 -147.840198 0.0000 BFGS: 112 16:29:13 -147.840198 0.0000 BFGS: 113 16:29:13 -147.840198 0.0000 BFGS: 114 16:29:13 -147.840198 0.0000 BFGS: 115 16:29:13 -147.840198 0.0000 BFGS: 116 16:29:13 -147.840198 0.0000 BFGS: 117 16:29:13 -147.840198 0.0000 BFGS: 118 16:29:13 -147.840198 0.0000 BFGS: 119 16:29:13 -147.840198 0.0000 BFGS: 120 16:29:14 -147.840198 0.0000 BFGS: 121 16:29:14 -147.840198 0.0000 BFGS: 122 16:29:14 -147.840198 0.0000 BFGS: 123 16:29:14 -147.840198 0.0000 BFGS: 124 16:29:14 -147.840198 0.0000 BFGS: 125 16:29:14 -147.840198 0.0000 BFGS: 126 16:29:14 -147.840198 0.0000 BFGS: 127 16:29:14 -147.840198 0.0000 BFGS: 128 16:29:14 -147.840198 0.0000 BFGS: 129 16:29:14 -147.840198 0.0000 BFGS: 130 16:29:14 -147.840198 0.0000 BFGS: 131 16:29:14 -147.840198 0.0000 BFGS: 132 16:29:14 -147.840198 0.0000 BFGS: 133 16:29:14 -147.840198 0.0000 BFGS: 134 16:29:14 -147.840198 0.0000 BFGS: 135 16:29:14 -147.840198 0.0000 BFGS: 136 16:29:14 -147.840198 0.0000 BFGS: 137 16:29:14 -147.840198 0.0000 BFGS: 138 16:29:14 -147.840198 0.0000 BFGS: 139 16:29:14 -147.840198 0.0000 BFGS: 140 16:29:14 -147.840198 0.0000 BFGS: 141 16:29:14 -147.840198 0.0000 BFGS: 142 16:29:14 -147.840198 0.0000 BFGS: 143 16:29:15 -147.840198 0.0000 BFGS: 144 16:29:15 -147.840198 0.0000 BFGS: 145 16:29:15 -147.840198 0.0000 BFGS: 146 16:29:15 -147.840198 0.0000 BFGS: 147 16:29:15 -147.840198 0.0000 BFGS: 148 16:29:15 -147.840198 0.0000 BFGS: 149 16:29:15 -147.840198 0.0000 BFGS: 150 16:29:15 -147.840198 0.0000 BFGS: 151 16:29:15 -147.840198 0.0000 BFGS: 152 16:29:15 -147.840198 0.0000 BFGS: 153 16:29:15 -147.840198 0.0000 BFGS: 154 16:29:15 -147.840198 0.0000 BFGS: 155 16:29:15 -147.840198 0.0000 BFGS: 156 16:29:15 -147.840198 0.0000 BFGS: 157 16:29:15 -147.840198 0.0000 BFGS: 158 16:29:15 -147.840198 0.0000 BFGS: 159 16:29:15 -147.840198 0.0000 BFGS: 160 16:29:15 -147.840198 0.0000 BFGS: 161 16:29:15 -147.840198 0.0000 BFGS: 162 16:29:15 -147.840198 0.0000 BFGS: 163 16:29:15 -147.840198 0.0000 BFGS: 164 16:29:15 -147.840198 0.0000 BFGS: 165 16:29:15 -147.840198 0.0000 BFGS: 166 16:29:15 -147.840198 0.0000 BFGS: 167 16:29:15 -147.840198 0.0000 BFGS: 168 16:29:15 -147.840198 0.0000 BFGS: 169 16:29:15 -147.840198 0.0000 BFGS: 170 16:29:15 -147.840198 0.0000 BFGS: 171 16:29:15 -147.840198 0.0000 BFGS: 172 16:29:15 -147.840198 0.0000 BFGS: 173 16:29:15 -147.840198 0.0000 BFGS: 174 16:29:15 -147.840198 0.0000 BFGS: 175 16:29:15 -147.840198 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0.0000 BFGS: 2421 16:30:02 -147.840198 0.0000 BFGS: 2422 16:30:02 -147.840198 0.0000 BFGS: 2423 16:30:02 -147.840198 0.0000 BFGS: 2424 16:30:02 -147.840198 0.0000 BFGS: 2425 16:30:02 -147.840198 0.0000 BFGS: 2426 16:30:02 -147.840198 0.0000 BFGS: 2427 16:30:02 -147.840198 0.0000 BFGS: 2428 16:30:02 -147.840198 0.0000 BFGS: 2429 16:30:02 -147.840198 0.0000 BFGS: 2430 16:30:02 -147.840198 0.0000 BFGS: 2431 16:30:02 -147.840198 0.0000 BFGS: 2432 16:30:02 -147.840198 0.0000 BFGS: 2433 16:30:02 -147.840198 0.0000 BFGS: 2434 16:30:02 -147.840198 0.0000 BFGS: 2435 16:30:02 -147.840198 0.0000 BFGS: 2436 16:30:02 -147.840198 0.0000 BFGS: 2437 16:30:02 -147.840198 0.0000 BFGS: 2438 16:30:02 -147.840198 0.0000 BFGS: 2439 16:30:02 -147.840198 0.0000 BFGS: 2440 16:30:02 -147.840198 0.0000 BFGS: 2441 16:30:02 -147.840198 0.0000 BFGS: 2442 16:30:02 -147.840198 0.0000 BFGS: 2443 16:30:02 -147.840198 0.0000 BFGS: 2444 16:30:02 -147.840198 0.0000 BFGS: 2445 16:30:02 -147.840198 0.0000 BFGS: 2446 16:30:02 -147.840198 0.0000 BFGS: 2447 16:30:02 -147.840198 0.0000 BFGS: 2448 16:30:02 -147.840198 0.0000 BFGS: 2449 16:30:02 -147.840198 0.0000 BFGS: 2450 16:30:02 -147.840198 0.0000 BFGS: 2451 16:30:02 -147.840198 0.0000 BFGS: 2452 16:30:02 -147.840198 0.0000 BFGS: 2453 16:30:02 -147.840198 0.0000 BFGS: 2454 16:30:02 -147.840198 0.0000 BFGS: 2455 16:30:02 -147.840198 0.0000 BFGS: 2456 16:30:02 -147.840198 0.0000 Minimization converged after 2456 steps. Maximum force component: 9.940811257491688e-09 eV/Angstrom Maximum stress component: 2.1246545861321184e-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 = [[3.57709570e-40 3.19019210e-40 3.12499321e-02] [1.29832761e-34 0.00000000e+00 9.47916599e-01] [0.00000000e+00 9.28229388e-36 8.64583265e-01] [1.32768591e-36 0.00000000e+00 7.81249931e-01] [3.19092562e-36 0.00000000e+00 6.56249931e-01] [0.00000000e+00 4.44918060e-36 5.31249931e-01] [0.00000000e+00 8.95051391e-36 4.06249931e-01] [0.00000000e+00 5.53795155e-36 2.81249932e-01] [0.00000000e+00 8.89858313e-36 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] [4.99946580e-37 0.00000000e+00 8.33333265e-01] [3.67482898e-37 0.00000000e+00 2.49999932e-01] [7.91721166e-37 0.00000000e+00 3.74999931e-01] [0.00000000e+00 0.00000000e+00 1.24999932e-01] [0.00000000e+00 1.61606809e-36 4.99999931e-01] [0.00000000e+00 6.02377323e-36 9.99999932e-01] [1.68117138e-37 0.00000000e+00 6.24999931e-01] [0.00000000e+00 5.48602077e-36 9.16666598e-01] [0.00000000e+00 1.69596160e-36 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([[3.8226184425133707, 9.82657013597622e-19, -2.2547386039134476e-25], [-1.9113092212566853, 3.3104846801910335, -4.509477207826895e-25], [-4.418459655360507e-24, -1.2754994357127817e-23, 74.90771731989076]]) forces = [[ 5.86362461e-34 1.69268262e-33 -9.94081126e-09] [-1.83137088e-35 -5.28671236e-35 3.10478816e-10] [-3.21654981e-29 2.78560905e-29 2.16653681e-10] [-8.92146078e-35 -2.57540389e-34 1.51248696e-09] [-1.85952260e-34 -5.36797937e-34 3.15251477e-09] [-1.20594500e-34 -3.48126334e-34 2.04448142e-09] [-3.21655086e-29 2.78560599e-29 3.96133890e-10] [ 8.24682596e-35 2.38065359e-34 -1.39811372e-09] [ 3.57166231e-34 1.03105010e-33 -6.05516608e-09] [-8.04174318e-30 -1.07346019e-33 6.30423272e-09] [ 1.79339460e-34 5.17708429e-34 -3.04040563e-09] [ 2.53101486e-34 7.30641056e-34 -4.29091947e-09] [ 1.84203024e-34 5.31748328e-34 -3.12285935e-09] [ 5.22684635e-29 -5.57135540e-29 7.63008083e-09] [ 4.70869228e-34 1.35928238e-33 -7.98281342e-09] [-2.67414940e-34 -7.71960439e-34 4.53358055e-09] [ 1.20621141e-29 1.64818278e-34 -9.67947193e-10] [ 1.31124860e-34 3.78524866e-34 -2.22300637e-09] [ 1.20624067e-29 1.00959635e-33 -5.92917221e-09] [ 4.02076187e-30 2.19993348e-34 -1.29198015e-09] [ 2.51987696e-35 7.27425821e-35 -4.27203699e-10] [-1.20623058e-29 -7.18403503e-34 4.21905059e-09] [-2.13875743e-34 -6.17406088e-34 3.62591150e-09] [-4.23685826e-34 -1.22307563e-33 7.18289642e-09] [-6.20985087e-35 -1.79262953e-34 1.05277809e-09] [ 1.90240786e-34 5.49177846e-34 -3.22521968e-09] [-3.21655713e-29 2.78558789e-29 1.45908362e-09] [ 4.66741208e-34 1.34736581e-33 -7.91282963e-09] [-1.25089436e-34 -3.61102098e-34 2.12068568e-09] [ 1.38578422e-34 4.00041448e-34 -2.34936926e-09] [ 3.21651712e-29 -2.78570341e-29 5.32511837e-09] [ 2.54841567e-34 7.35664235e-34 -4.32041967e-09] [ 3.21653711e-29 -2.78564570e-29 1.93559356e-09] [-3.69931566e-34 -1.06790045e-33 6.27158136e-09] [ 3.68675700e-34 1.06427507e-33 -6.25029022e-09] [-4.13315270e-34 -1.19313841e-33 7.00708071e-09] [ 5.22686272e-29 -5.57130813e-29 4.85426491e-09] [-2.82294901e-34 -8.14915186e-34 4.78584582e-09] [ 4.82484641e-29 -5.57115731e-29 -4.00326610e-09] [ 1.20624117e-29 1.02406034e-33 -6.01411655e-09] [-1.00808143e-34 -2.91008044e-34 1.70903629e-09] [-1.05142982e-34 -3.03521644e-34 1.78252635e-09] [-8.04185288e-30 -1.39014156e-33 8.16404368e-09] [ 1.55423904e-34 4.48670165e-34 -2.63495670e-09] [ 3.21657702e-29 -2.78553049e-29 -4.83042900e-09] [ 3.21655255e-29 -2.78560114e-29 -6.81144835e-10] [-3.21654901e-29 2.78561135e-29 8.12091228e-11] [ 8.04129965e-30 -2.06900754e-34 1.21508977e-09]] stress = [-1.44355009e-11 -1.44355009e-11 -2.12465459e-11 -7.07582161e-31 -2.45113651e-31 3.55949122e-27] energy per atom = -3.080004130545897 =============================================== ==== 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 16:30:06 -147.756810 0.2014 BFGS: 1 16:30:06 -147.758559 0.1977 BFGS: 2 16:30:06 -147.781770 0.1863 BFGS: 3 16:30:06 -147.797990 0.2074 BFGS: 4 16:30:06 -147.811552 0.2374 BFGS: 5 16:30:06 -147.823374 0.2244 BFGS: 6 16:30:06 -147.832851 0.1775 BFGS: 7 16:30:06 -147.838245 0.0984 BFGS: 8 16:30:06 -147.839094 0.0648 BFGS: 9 16:30:06 -147.839719 0.0401 BFGS: 10 16:30:06 -147.839908 0.0326 BFGS: 11 16:30:06 -147.840080 0.0213 BFGS: 12 16:30:07 -147.840145 0.0113 BFGS: 13 16:30:07 -147.840165 0.0063 BFGS: 14 16:30:07 -147.840170 0.0045 BFGS: 15 16:30:07 -147.840174 0.0025 BFGS: 16 16:30:07 -147.840176 0.0025 BFGS: 17 16:30:07 -147.840178 0.0025 BFGS: 18 16:30:07 -147.840179 0.0017 BFGS: 19 16:30:07 -147.840180 0.0016 BFGS: 20 16:30:07 -147.840180 0.0016 BFGS: 21 16:30:07 -147.840180 0.0016 BFGS: 22 16:30:07 -147.840181 0.0017 BFGS: 23 16:30:07 -147.840181 0.0018 BFGS: 24 16:30:07 -147.840182 0.0018 BFGS: 25 16:30:07 -147.840183 0.0018 BFGS: 26 16:30:07 -147.840183 0.0021 BFGS: 27 16:30:07 -147.840184 0.0019 BFGS: 28 16:30:07 -147.840185 0.0015 BFGS: 29 16:30:07 -147.840186 0.0020 BFGS: 30 16:30:07 -147.840188 0.0022 BFGS: 31 16:30:07 -147.840189 0.0021 BFGS: 32 16:30:07 -147.840190 0.0020 BFGS: 33 16:30:07 -147.840191 0.0023 BFGS: 34 16:30:07 -147.840193 0.0028 BFGS: 35 16:30:07 -147.840194 0.0026 BFGS: 36 16:30:07 -147.840196 0.0020 BFGS: 37 16:30:07 -147.840197 0.0015 BFGS: 38 16:30:07 -147.840197 0.0012 BFGS: 39 16:30:07 -147.840197 0.0013 BFGS: 40 16:30:07 -147.840198 0.0010 BFGS: 41 16:30:07 -147.840198 0.0008 BFGS: 42 16:30:07 -147.840198 0.0007 BFGS: 43 16:30:07 -147.840198 0.0004 BFGS: 44 16:30:07 -147.840198 0.0002 BFGS: 45 16:30:07 -147.840198 0.0002 BFGS: 46 16:30:07 -147.840198 0.0002 BFGS: 47 16:30:07 -147.840198 0.0002 BFGS: 48 16:30:07 -147.840198 0.0001 BFGS: 49 16:30:07 -147.840198 0.0001 BFGS: 50 16:30:07 -147.840198 0.0001 BFGS: 51 16:30:07 -147.840198 0.0001 BFGS: 52 16:30:07 -147.840198 0.0001 BFGS: 53 16:30:07 -147.840198 0.0001 BFGS: 54 16:30:07 -147.840198 0.0001 BFGS: 55 16:30:07 -147.840198 0.0000 BFGS: 56 16:30:07 -147.840198 0.0000 BFGS: 57 16:30:07 -147.840198 0.0000 BFGS: 58 16:30:07 -147.840198 0.0000 BFGS: 59 16:30:07 -147.840198 0.0000 BFGS: 60 16:30:07 -147.840198 0.0000 BFGS: 61 16:30:07 -147.840198 0.0000 BFGS: 62 16:30:07 -147.840198 0.0000 BFGS: 63 16:30:07 -147.840198 0.0000 BFGS: 64 16:30:07 -147.840198 0.0000 BFGS: 65 16:30:07 -147.840198 0.0000 BFGS: 66 16:30:07 -147.840198 0.0000 BFGS: 67 16:30:07 -147.840198 0.0000 BFGS: 68 16:30:07 -147.840198 0.0000 BFGS: 69 16:30:07 -147.840198 0.0000 BFGS: 70 16:30:07 -147.840198 0.0000 BFGS: 71 16:30:07 -147.840198 0.0000 BFGS: 72 16:30:08 -147.840198 0.0000 BFGS: 73 16:30:08 -147.840198 0.0000 BFGS: 74 16:30:08 -147.840198 0.0000 BFGS: 75 16:30:08 -147.840198 0.0000 BFGS: 76 16:30:08 -147.840198 0.0000 BFGS: 77 16:30:08 -147.840198 0.0000 BFGS: 78 16:30:08 -147.840198 0.0000 BFGS: 79 16:30:08 -147.840198 0.0000 BFGS: 80 16:30:08 -147.840198 0.0000 BFGS: 81 16:30:08 -147.840198 0.0000 BFGS: 82 16:30:08 -147.840198 0.0000 BFGS: 83 16:30:08 -147.840198 0.0000 BFGS: 84 16:30:08 -147.840198 0.0000 BFGS: 85 16:30:08 -147.840198 0.0000 BFGS: 86 16:30:08 -147.840198 0.0000 BFGS: 87 16:30:08 -147.840198 0.0000 BFGS: 88 16:30:08 -147.840198 0.0000 BFGS: 89 16:30:08 -147.840198 0.0000 BFGS: 90 16:30:08 -147.840198 0.0000 BFGS: 91 16:30:08 -147.840198 0.0000 BFGS: 92 16:30:08 -147.840198 0.0000 BFGS: 93 16:30:08 -147.840198 0.0000 BFGS: 94 16:30:08 -147.840198 0.0000 BFGS: 95 16:30:08 -147.840198 0.0000 BFGS: 96 16:30:08 -147.840198 0.0000 BFGS: 97 16:30:08 -147.840198 0.0000 BFGS: 98 16:30:08 -147.840198 0.0000 BFGS: 99 16:30:08 -147.840198 0.0000 BFGS: 100 16:30:08 -147.840198 0.0000 BFGS: 101 16:30:08 -147.840198 0.0000 BFGS: 102 16:30:08 -147.840198 0.0000 BFGS: 103 16:30:08 -147.840198 0.0000 BFGS: 104 16:30:08 -147.840198 0.0000 BFGS: 105 16:30:08 -147.840198 0.0000 BFGS: 106 16:30:08 -147.840198 0.0000 BFGS: 107 16:30:08 -147.840198 0.0000 BFGS: 108 16:30:08 -147.840198 0.0000 BFGS: 109 16:30:08 -147.840198 0.0000 BFGS: 110 16:30:08 -147.840198 0.0000 BFGS: 111 16:30:08 -147.840198 0.0000 BFGS: 112 16:30:08 -147.840198 0.0000 BFGS: 113 16:30:08 -147.840198 0.0000 BFGS: 114 16:30:08 -147.840198 0.0000 BFGS: 115 16:30:08 -147.840198 0.0000 BFGS: 116 16:30:08 -147.840198 0.0000 BFGS: 117 16:30:08 -147.840198 0.0000 BFGS: 118 16:30:08 -147.840198 0.0000 BFGS: 119 16:30:08 -147.840198 0.0000 BFGS: 120 16:30:08 -147.840198 0.0000 BFGS: 121 16:30:08 -147.840198 0.0000 BFGS: 122 16:30:08 -147.840198 0.0000 BFGS: 123 16:30:08 -147.840198 0.0000 BFGS: 124 16:30:08 -147.840198 0.0000 BFGS: 125 16:30:08 -147.840198 0.0000 BFGS: 126 16:30:08 -147.840198 0.0000 BFGS: 127 16:30:08 -147.840198 0.0000 BFGS: 128 16:30:08 -147.840198 0.0000 BFGS: 129 16:30:08 -147.840198 0.0000 BFGS: 130 16:30:08 -147.840198 0.0000 BFGS: 131 16:30:08 -147.840198 0.0000 BFGS: 132 16:30:08 -147.840198 0.0000 BFGS: 133 16:30:08 -147.840198 0.0000 BFGS: 134 16:30:08 -147.840198 0.0000 BFGS: 135 16:30:08 -147.840198 0.0000 BFGS: 136 16:30:08 -147.840198 0.0000 BFGS: 137 16:30:08 -147.840198 0.0000 BFGS: 138 16:30:08 -147.840198 0.0000 BFGS: 139 16:30:08 -147.840198 0.0000 BFGS: 140 16:30:08 -147.840198 0.0000 BFGS: 141 16:30:08 -147.840198 0.0000 BFGS: 142 16:30:08 -147.840198 0.0000 BFGS: 143 16:30:08 -147.840198 0.0000 BFGS: 144 16:30:09 -147.840198 0.0000 BFGS: 145 16:30:09 -147.840198 0.0000 BFGS: 146 16:30:09 -147.840198 0.0000 BFGS: 147 16:30:09 -147.840198 0.0000 BFGS: 148 16:30:09 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16:30:46 -147.840198 0.0000 BFGS: 2395 16:30:46 -147.840198 0.0000 BFGS: 2396 16:30:46 -147.840198 0.0000 BFGS: 2397 16:30:46 -147.840198 0.0000 BFGS: 2398 16:30:46 -147.840198 0.0000 BFGS: 2399 16:30:46 -147.840198 0.0000 BFGS: 2400 16:30:46 -147.840198 0.0000 BFGS: 2401 16:30:46 -147.840198 0.0000 BFGS: 2402 16:30:46 -147.840198 0.0000 BFGS: 2403 16:30:46 -147.840198 0.0000 BFGS: 2404 16:30:46 -147.840198 0.0000 BFGS: 2405 16:30:46 -147.840198 0.0000 BFGS: 2406 16:30:46 -147.840198 0.0000 BFGS: 2407 16:30:46 -147.840198 0.0000 BFGS: 2408 16:30:46 -147.840198 0.0000 BFGS: 2409 16:30:46 -147.840198 0.0000 BFGS: 2410 16:30:46 -147.840198 0.0000 BFGS: 2411 16:30:46 -147.840198 0.0000 BFGS: 2412 16:30:46 -147.840198 0.0000 BFGS: 2413 16:30:46 -147.840198 0.0000 BFGS: 2414 16:30:46 -147.840198 0.0000 BFGS: 2415 16:30:46 -147.840198 0.0000 BFGS: 2416 16:30:46 -147.840198 0.0000 BFGS: 2417 16:30:46 -147.840198 0.0000 BFGS: 2418 16:30:46 -147.840198 0.0000 BFGS: 2419 16:30:46 -147.840198 0.0000 BFGS: 2420 16:30:46 -147.840198 0.0000 BFGS: 2421 16:30:46 -147.840198 0.0000 BFGS: 2422 16:30:46 -147.840198 0.0000 BFGS: 2423 16:30:46 -147.840198 0.0000 BFGS: 2424 16:30:46 -147.840198 0.0000 BFGS: 2425 16:30:46 -147.840198 0.0000 BFGS: 2426 16:30:46 -147.840198 0.0000 BFGS: 2427 16:30:46 -147.840198 0.0000 Minimization converged after 2427 steps. Maximum force component: 9.935834432983626e-09 eV/Angstrom Maximum stress component: 7.833941741135346e-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 = [[1.56732580e-38 0.00000000e+00 7.29166564e-02] [1.03655030e-35 0.00000000e+00 7.81249988e-01] [1.28914078e-36 0.00000000e+00 6.97916654e-01] [0.00000000e+00 5.79469353e-36 9.06249989e-01] [2.99481675e-36 0.00000000e+00 9.89583323e-01] [0.00000000e+00 1.15052131e-36 5.72916655e-01] [3.95521348e-36 0.00000000e+00 4.47916655e-01] [0.00000000e+00 9.94436844e-37 3.22916656e-01] [0.00000000e+00 1.95003875e-36 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 1.76097625e-36 4.16666655e-01] [5.62572770e-37 0.00000000e+00 2.91666656e-01] [2.77158451e-37 0.00000000e+00 5.41666655e-01] [0.00000000e+00 6.25843600e-37 1.66666657e-01] [3.47731638e-37 0.00000000e+00 4.16666563e-02] [1.49648131e-37 0.00000000e+00 6.66666654e-01] [8.71442329e-37 0.00000000e+00 7.49999988e-01] [2.85424961e-37 0.00000000e+00 8.74999988e-01] [8.09114486e-37 0.00000000e+00 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([[3.82261844256863, -3.9663467255787986e-18, 2.8446247536034023e-34], [-1.911309221284315, 3.3104846802389365, 5.68925003540973e-34], [5.5744237722017234e-33, 1.6091956498093584e-32, 74.90771732070223]]) forces = [[-5.14628949e-43 -1.48560407e-42 -6.91545556e-09] [ 6.08644784e-43 1.75700409e-42 8.17881692e-09] [ 6.65690289e-43 1.92168009e-42 8.94538019e-09] [ 1.04264985e-44 3.00986734e-44 1.40108689e-10] [-2.42861892e-43 -7.01081073e-43 -3.26351757e-09] [ 4.70422432e-43 1.35799100e-42 6.32141940e-09] [ 1.15822770e-44 3.34351145e-44 1.55639751e-10] [-3.24871977e-43 -9.37823518e-43 -4.36554865e-09] [-6.30951306e-43 -1.82139740e-42 -8.47856640e-09] [ 6.94367669e-43 2.00446446e-42 9.33073968e-09] [-5.24880847e-43 -1.51519872e-42 -7.05321800e-09] [-6.43309706e-29 5.57122548e-29 -2.40738413e-09] [-8.04137132e-30 4.30160804e-43 2.00235061e-09] [-6.37668193e-43 -1.84078736e-42 -8.56882625e-09] [-5.62895992e-29 5.57122548e-29 6.82315464e-09] [-3.99003545e-43 -1.15182267e-42 -5.36171019e-09] [ 2.29023182e-43 6.61132204e-43 3.07755643e-09] [-1.60827426e-29 -1.64050381e-42 -7.63658821e-09] [-8.04137132e-30 -1.78326685e-42 -8.30110832e-09] [ 1.60827426e-29 1.42950240e-42 6.65438113e-09] [-5.37319144e-44 -1.55110495e-43 -7.22036074e-10] [ 3.20461392e-43 9.25091273e-43 4.30628032e-09] [-1.09704469e-43 -3.16689152e-43 -1.47418131e-09] [ 5.47872530e-43 1.58156991e-42 7.36217451e-09] [ 1.20935705e-43 3.49110899e-43 1.62510386e-09] [-4.48181047e-43 -1.29378573e-42 -6.02254521e-09] [ 2.51946386e-43 7.27305717e-43 3.38559274e-09] [-6.03166695e-43 -1.74119023e-42 -8.10520372e-09] [-4.90892252e-43 -1.41708221e-42 -6.59648774e-09] [ 7.39397136e-43 2.13445318e-42 9.93583443e-09] [ 6.50956772e-43 1.87914814e-42 8.74739486e-09] [ 1.74715966e-43 5.04360960e-43 2.34778961e-09] [-3.11090860e-43 -8.98040909e-43 -4.18036145e-09] [-2.78455204e-43 -8.03829994e-43 -3.74181163e-09] [-5.62895992e-29 5.57122548e-29 4.99581294e-09] [-8.04137132e-30 -1.88155214e-42 -8.75862428e-09] [ 6.14071971e-43 1.77267102e-42 8.25174611e-09] [ 5.62895992e-29 -5.57122548e-29 -6.13652833e-09] [-2.68741665e-43 -7.75789455e-43 -3.61128352e-09] [ 5.14379393e-43 1.48488367e-42 6.91210209e-09] [ 1.30070318e-43 3.75480226e-43 1.74785252e-09] [ 8.04137132e-30 9.53396638e-43 4.43808004e-09] [-4.82482279e-29 5.57122548e-29 -2.75255435e-09] [-8.04137132e-30 1.69022421e-42 7.86791914e-09] [-6.36163341e-43 -1.83644323e-42 -8.54860442e-09] [-5.09378781e-43 -1.47044816e-42 -6.84490510e-09] [ 4.42300350e-43 1.27680964e-42 5.94352187e-09] [ 2.60682194e-44 7.52523793e-44 3.50298235e-10]] stress = [ 7.83394174e-12 7.83394174e-12 -7.45877575e-12 3.13387261e-40 1.08560532e-40 2.63023917e-27] energy per atom = -3.0800041305458894 =============================================== ==== 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 16:30:50 -147.753777 0.2080 BFGS: 1 16:30:50 -147.755787 0.2030 BFGS: 2 16:30:50 -147.772822 0.2074 BFGS: 3 16:30:50 -147.783128 0.1967 BFGS: 4 16:30:50 -147.799810 0.2162 BFGS: 5 16:30:50 -147.815311 0.2031 BFGS: 6 16:30:50 -147.827889 0.1650 BFGS: 7 16:30:50 -147.835710 0.1018 BFGS: 8 16:30:50 -147.837698 0.0801 BFGS: 9 16:30:50 -147.838588 0.0630 BFGS: 10 16:30:50 -147.839539 0.0387 BFGS: 11 16:30:50 -147.839872 0.0258 BFGS: 12 16:30:51 -147.840026 0.0163 BFGS: 13 16:30:51 -147.840084 0.0116 BFGS: 14 16:30:51 -147.840111 0.0087 BFGS: 15 16:30:51 -147.840128 0.0056 BFGS: 16 16:30:51 -147.840140 0.0064 BFGS: 17 16:30:51 -147.840148 0.0055 BFGS: 18 16:30:51 -147.840151 0.0032 BFGS: 19 16:30:51 -147.840152 0.0025 BFGS: 20 16:30:51 -147.840153 0.0024 BFGS: 21 16:30:51 -147.840154 0.0024 BFGS: 22 16:30:51 -147.840155 0.0026 BFGS: 23 16:30:51 -147.840156 0.0028 BFGS: 24 16:30:51 -147.840158 0.0029 BFGS: 25 16:30:51 -147.840159 0.0028 BFGS: 26 16:30:51 -147.840161 0.0025 BFGS: 27 16:30:51 -147.840163 0.0023 BFGS: 28 16:30:51 -147.840165 0.0031 BFGS: 29 16:30:51 -147.840169 0.0049 BFGS: 30 16:30:51 -147.840175 0.0059 BFGS: 31 16:30:51 -147.840182 0.0053 BFGS: 32 16:30:51 -147.840187 0.0052 BFGS: 33 16:30:51 -147.840190 0.0040 BFGS: 34 16:30:51 -147.840192 0.0036 BFGS: 35 16:30:51 -147.840194 0.0024 BFGS: 36 16:30:51 -147.840196 0.0017 BFGS: 37 16:30:51 -147.840197 0.0013 BFGS: 38 16:30:51 -147.840197 0.0011 BFGS: 39 16:30:51 -147.840198 0.0009 BFGS: 40 16:30:51 -147.840198 0.0008 BFGS: 41 16:30:51 -147.840198 0.0008 BFGS: 42 16:30:51 -147.840198 0.0006 BFGS: 43 16:30:51 -147.840198 0.0004 BFGS: 44 16:30:51 -147.840198 0.0003 BFGS: 45 16:30:51 -147.840198 0.0003 BFGS: 46 16:30:51 -147.840198 0.0003 BFGS: 47 16:30:51 -147.840198 0.0003 BFGS: 48 16:30:51 -147.840198 0.0002 BFGS: 49 16:30:51 -147.840198 0.0002 BFGS: 50 16:30:51 -147.840198 0.0002 BFGS: 51 16:30:51 -147.840198 0.0002 BFGS: 52 16:30:51 -147.840198 0.0001 BFGS: 53 16:30:51 -147.840198 0.0001 BFGS: 54 16:30:51 -147.840198 0.0001 BFGS: 55 16:30:51 -147.840198 0.0001 BFGS: 56 16:30:51 -147.840198 0.0000 BFGS: 57 16:30:51 -147.840198 0.0000 BFGS: 58 16:30:51 -147.840198 0.0001 BFGS: 59 16:30:51 -147.840198 0.0001 BFGS: 60 16:30:51 -147.840198 0.0001 BFGS: 61 16:30:51 -147.840198 0.0001 BFGS: 62 16:30:51 -147.840198 0.0001 BFGS: 63 16:30:51 -147.840198 0.0001 BFGS: 64 16:30:51 -147.840198 0.0001 BFGS: 65 16:30:51 -147.840198 0.0001 BFGS: 66 16:30:51 -147.840198 0.0000 BFGS: 67 16:30:51 -147.840198 0.0000 BFGS: 68 16:30:51 -147.840198 0.0000 BFGS: 69 16:30:51 -147.840198 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0.0000 BFGS: 1605 16:31:16 -147.840198 0.0000 BFGS: 1606 16:31:16 -147.840198 0.0000 BFGS: 1607 16:31:16 -147.840198 0.0000 BFGS: 1608 16:31:16 -147.840198 0.0000 BFGS: 1609 16:31:16 -147.840198 0.0000 BFGS: 1610 16:31:16 -147.840198 0.0000 BFGS: 1611 16:31:16 -147.840198 0.0000 BFGS: 1612 16:31:16 -147.840198 0.0000 BFGS: 1613 16:31:16 -147.840198 0.0000 BFGS: 1614 16:31:16 -147.840198 0.0000 BFGS: 1615 16:31:16 -147.840198 0.0000 BFGS: 1616 16:31:16 -147.840198 0.0000 BFGS: 1617 16:31:16 -147.840198 0.0000 BFGS: 1618 16:31:16 -147.840198 0.0000 BFGS: 1619 16:31:16 -147.840198 0.0000 BFGS: 1620 16:31:16 -147.840198 0.0000 BFGS: 1621 16:31:16 -147.840198 0.0000 BFGS: 1622 16:31:16 -147.840198 0.0000 BFGS: 1623 16:31:16 -147.840198 0.0000 BFGS: 1624 16:31:16 -147.840198 0.0000 BFGS: 1625 16:31:16 -147.840198 0.0000 BFGS: 1626 16:31:16 -147.840198 0.0000 BFGS: 1627 16:31:16 -147.840198 0.0000 BFGS: 1628 16:31:16 -147.840198 0.0000 BFGS: 1629 16:31:16 -147.840198 0.0000 BFGS: 1630 16:31:16 -147.840198 0.0000 BFGS: 1631 16:31:16 -147.840198 0.0000 BFGS: 1632 16:31:16 -147.840198 0.0000 BFGS: 1633 16:31:16 -147.840198 0.0000 BFGS: 1634 16:31:16 -147.840198 0.0000 BFGS: 1635 16:31:16 -147.840198 0.0000 BFGS: 1636 16:31:17 -147.840198 0.0000 BFGS: 1637 16:31:17 -147.840198 0.0000 BFGS: 1638 16:31:17 -147.840198 0.0000 BFGS: 1639 16:31:17 -147.840198 0.0000 BFGS: 1640 16:31:17 -147.840198 0.0000 BFGS: 1641 16:31:17 -147.840198 0.0000 BFGS: 1642 16:31:17 -147.840198 0.0000 BFGS: 1643 16:31:17 -147.840198 0.0000 BFGS: 1644 16:31:17 -147.840198 0.0000 BFGS: 1645 16:31:17 -147.840198 0.0000 BFGS: 1646 16:31:17 -147.840198 0.0000 BFGS: 1647 16:31:17 -147.840198 0.0000 BFGS: 1648 16:31:17 -147.840198 0.0000 BFGS: 1649 16:31:17 -147.840198 0.0000 BFGS: 1650 16:31:17 -147.840198 0.0000 BFGS: 1651 16:31:17 -147.840198 0.0000 BFGS: 1652 16:31:17 -147.840198 0.0000 BFGS: 1653 16:31:17 -147.840198 0.0000 BFGS: 1654 16:31:17 -147.840198 0.0000 BFGS: 1655 16:31:17 -147.840198 0.0000 BFGS: 1656 16:31:17 -147.840198 0.0000 BFGS: 1657 16:31:17 -147.840198 0.0000 BFGS: 1658 16:31:17 -147.840198 0.0000 BFGS: 1659 16:31:17 -147.840198 0.0000 BFGS: 1660 16:31:17 -147.840198 0.0000 BFGS: 1661 16:31:17 -147.840198 0.0000 BFGS: 1662 16:31:17 -147.840198 0.0000 BFGS: 1663 16:31:17 -147.840198 0.0000 BFGS: 1664 16:31:17 -147.840198 0.0000 BFGS: 1665 16:31:17 -147.840198 0.0000 BFGS: 1666 16:31:17 -147.840198 0.0000 BFGS: 1667 16:31:17 -147.840198 0.0000 BFGS: 1668 16:31:17 -147.840198 0.0000 BFGS: 1669 16:31:17 -147.840198 0.0000 BFGS: 1670 16:31:17 -147.840198 0.0000 BFGS: 1671 16:31:17 -147.840198 0.0000 BFGS: 1672 16:31:17 -147.840198 0.0000 BFGS: 1673 16:31:17 -147.840198 0.0000 BFGS: 1674 16:31:17 -147.840198 0.0000 BFGS: 1675 16:31:17 -147.840198 0.0000 BFGS: 1676 16:31:17 -147.840198 0.0000 BFGS: 1677 16:31:17 -147.840198 0.0000 BFGS: 1678 16:31:17 -147.840198 0.0000 BFGS: 1679 16:31:17 -147.840198 0.0000 BFGS: 1680 16:31:17 -147.840198 0.0000 BFGS: 1681 16:31:17 -147.840198 0.0000 BFGS: 1682 16:31:17 -147.840198 0.0000 BFGS: 1683 16:31:17 -147.840198 0.0000 BFGS: 1684 16:31:17 -147.840198 0.0000 BFGS: 1685 16:31:17 -147.840198 0.0000 BFGS: 1686 16:31:17 -147.840198 0.0000 BFGS: 1687 16:31:17 -147.840198 0.0000 BFGS: 1688 16:31:17 -147.840198 0.0000 BFGS: 1689 16:31:17 -147.840198 0.0000 BFGS: 1690 16:31:17 -147.840198 0.0000 BFGS: 1691 16:31:17 -147.840198 0.0000 BFGS: 1692 16:31:17 -147.840198 0.0000 BFGS: 1693 16:31:17 -147.840198 0.0000 BFGS: 1694 16:31:17 -147.840198 0.0000 BFGS: 1695 16:31:17 -147.840198 0.0000 BFGS: 1696 16:31:17 -147.840198 0.0000 BFGS: 1697 16:31:17 -147.840198 0.0000 BFGS: 1698 16:31:18 -147.840198 0.0000 BFGS: 1699 16:31:18 -147.840198 0.0000 BFGS: 1700 16:31:18 -147.840198 0.0000 BFGS: 1701 16:31:18 -147.840198 0.0000 BFGS: 1702 16:31:18 -147.840198 0.0000 BFGS: 1703 16:31:18 -147.840198 0.0000 BFGS: 1704 16:31:18 -147.840198 0.0000 BFGS: 1705 16:31:18 -147.840198 0.0000 BFGS: 1706 16:31:18 -147.840198 0.0000 BFGS: 1707 16:31:18 -147.840198 0.0000 BFGS: 1708 16:31:18 -147.840198 0.0000 BFGS: 1709 16:31:18 -147.840198 0.0000 BFGS: 1710 16:31:18 -147.840198 0.0000 BFGS: 1711 16:31:18 -147.840198 0.0000 BFGS: 1712 16:31:18 -147.840198 0.0000 BFGS: 1713 16:31:18 -147.840198 0.0000 BFGS: 1714 16:31:18 -147.840198 0.0000 BFGS: 1715 16:31:18 -147.840198 0.0000 BFGS: 1716 16:31:18 -147.840198 0.0000 BFGS: 1717 16:31:18 -147.840198 0.0000 BFGS: 1718 16:31:18 -147.840198 0.0000 BFGS: 1719 16:31:18 -147.840198 0.0000 BFGS: 1720 16:31:18 -147.840198 0.0000 BFGS: 1721 16:31:18 -147.840198 0.0000 BFGS: 1722 16:31:18 -147.840198 0.0000 BFGS: 1723 16:31:18 -147.840198 0.0000 BFGS: 1724 16:31:18 -147.840198 0.0000 BFGS: 1725 16:31:18 -147.840198 0.0000 BFGS: 1726 16:31:18 -147.840198 0.0000 BFGS: 1727 16:31:18 -147.840198 0.0000 BFGS: 1728 16:31:18 -147.840198 0.0000 BFGS: 1729 16:31:18 -147.840198 0.0000 BFGS: 1730 16:31:18 -147.840198 0.0000 BFGS: 1731 16:31:18 -147.840198 0.0000 BFGS: 1732 16:31:18 -147.840198 0.0000 BFGS: 1733 16:31:18 -147.840198 0.0000 BFGS: 1734 16:31:18 -147.840198 0.0000 BFGS: 1735 16:31:18 -147.840198 0.0000 BFGS: 1736 16:31:18 -147.840198 0.0000 BFGS: 1737 16:31:18 -147.840198 0.0000 BFGS: 1738 16:31:18 -147.840198 0.0000 BFGS: 1739 16:31:18 -147.840198 0.0000 BFGS: 1740 16:31:18 -147.840198 0.0000 BFGS: 1741 16:31:18 -147.840198 0.0000 BFGS: 1742 16:31:18 -147.840198 0.0000 BFGS: 1743 16:31:18 -147.840198 0.0000 BFGS: 1744 16:31:18 -147.840198 0.0000 BFGS: 1745 16:31:18 -147.840198 0.0000 BFGS: 1746 16:31:18 -147.840198 0.0000 BFGS: 1747 16:31:18 -147.840198 0.0000 BFGS: 1748 16:31:18 -147.840198 0.0000 BFGS: 1749 16:31:18 -147.840198 0.0000 BFGS: 1750 16:31:18 -147.840198 0.0000 BFGS: 1751 16:31:18 -147.840198 0.0000 BFGS: 1752 16:31:18 -147.840198 0.0000 BFGS: 1753 16:31:18 -147.840198 0.0000 BFGS: 1754 16:31:18 -147.840198 0.0000 BFGS: 1755 16:31:18 -147.840198 0.0000 BFGS: 1756 16:31:18 -147.840198 0.0000 BFGS: 1757 16:31:18 -147.840198 0.0000 BFGS: 1758 16:31:18 -147.840198 0.0000 BFGS: 1759 16:31:18 -147.840198 0.0000 BFGS: 1760 16:31:18 -147.840198 0.0000 BFGS: 1761 16:31:18 -147.840198 0.0000 BFGS: 1762 16:31:18 -147.840198 0.0000 BFGS: 1763 16:31:18 -147.840198 0.0000 BFGS: 1764 16:31:18 -147.840198 0.0000 BFGS: 1765 16:31:18 -147.840198 0.0000 BFGS: 1766 16:31:18 -147.840198 0.0000 BFGS: 1767 16:31:19 -147.840198 0.0000 BFGS: 1768 16:31:19 -147.840198 0.0000 BFGS: 1769 16:31:19 -147.840198 0.0000 BFGS: 1770 16:31:19 -147.840198 0.0000 BFGS: 1771 16:31:19 -147.840198 0.0000 BFGS: 1772 16:31:19 -147.840198 0.0000 BFGS: 1773 16:31:19 -147.840198 0.0000 BFGS: 1774 16:31:19 -147.840198 0.0000 BFGS: 1775 16:31:19 -147.840198 0.0000 BFGS: 1776 16:31:19 -147.840198 0.0000 BFGS: 1777 16:31:19 -147.840198 0.0000 BFGS: 1778 16:31:19 -147.840198 0.0000 BFGS: 1779 16:31:19 -147.840198 0.0000 BFGS: 1780 16:31:19 -147.840198 0.0000 Minimization converged after 1780 steps. Maximum force component: 9.942105964888537e-09 eV/Angstrom Maximum stress component: 4.567039854999654e-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 = [[1.82118912e-41 0.00000000e+00 3.12499832e-02] [4.01727006e-36 0.00000000e+00 9.06249984e-01] [0.00000000e+00 6.01817405e-35 7.81249985e-01] [0.00000000e+00 1.59917379e-35 6.56249986e-01] [1.04101243e-36 0.00000000e+00 5.72916652e-01] [5.42209242e-37 0.00000000e+00 4.89583319e-01] [2.79633997e-36 0.00000000e+00 4.06249985e-01] [7.47305773e-37 7.84430851e-37 2.81249984e-01] [0.00000000e+00 6.15266077e-36 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] [2.50962342e-37 0.00000000e+00 5.41666652e-01] [0.00000000e+00 1.30006418e-36 4.58333319e-01] [0.00000000e+00 4.82188108e-37 3.74999985e-01] [7.39017759e-37 0.00000000e+00 6.24999986e-01] [1.39626313e-37 0.00000000e+00 2.49999984e-01] [0.00000000e+00 2.36303163e-36 7.49999985e-01] [2.38547548e-36 0.00000000e+00 1.24999983e-01] [0.00000000e+00 9.75652658e-37 9.99999983e-01] [7.19725628e-37 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([[3.8226184424980096, 2.06144589467504e-18, -1.0648862372359155e-28], [-1.9113092212490048, 3.3104846801784125, -2.1297724744715046e-28], [-2.0867845539849487e-27, -6.024028119920748e-27, 74.90771732265108]]) forces = [[-3.21654855e-29 2.78561267e-29 8.53225172e-09] [-8.83694843e-38 -2.55100728e-37 3.17213214e-09] [-3.21654851e-29 2.78561278e-29 -5.19687594e-09] [ 2.76967900e-37 7.99537458e-37 -9.94210596e-09] [ 2.55702755e-37 7.38150273e-37 -9.17876724e-09] [ 1.91889955e-37 5.53938585e-37 -6.88812770e-09] [ 7.64991998e-38 2.20834168e-37 -2.74603357e-09] [-1.22205346e-37 -3.52776446e-37 4.38671231e-09] [-2.57997695e-37 -7.44775193e-37 9.26114695e-09] [-1.82838932e-37 -5.27810532e-37 6.56323001e-09] [-2.51474254e-37 -7.25943640e-37 9.02697994e-09] [ 7.42226310e-38 2.14262280e-37 -2.66431331e-09] [-3.21654851e-29 2.78561279e-29 -6.76421638e-09] [-2.03814308e-37 -5.88361229e-37 7.31616715e-09] [ 2.69109752e-37 7.76852938e-37 -9.66002800e-09] [-6.83833429e-38 -1.97405707e-37 2.45470483e-09] [ 1.40642182e-37 4.05999008e-37 -5.04852539e-09] [-1.37447498e-38 -3.96776749e-38 4.93384825e-10] [-2.59048534e-37 -7.47808705e-37 9.29886813e-09] [-1.40381898e-37 -4.05247634e-37 5.03918218e-09] [-2.49068176e-37 -7.18997893e-37 8.94061081e-09] [ 2.47032606e-37 7.13121709e-37 -8.86754150e-09] [ 2.07709897e-39 5.99606824e-39 -7.45600412e-11] [ 2.29556341e-37 6.62672075e-37 -8.24020929e-09] [ 2.49358331e-37 7.19835499e-37 -8.95102629e-09] [ 1.56411054e-37 4.51519822e-37 -5.61456861e-09] [ 4.85439611e-38 1.40134345e-37 -1.74254564e-09] [ 3.21654855e-29 -2.78561266e-29 -9.72409699e-09] [ 3.21654851e-29 -2.78561279e-29 6.64504017e-09] [ 3.21654854e-29 -2.78561269e-29 -6.15240996e-09] [-2.71192217e-37 -7.82864497e-37 9.73478066e-09] [-2.05038366e-37 -5.91894778e-37 7.36010621e-09] [-5.69758704e-38 -1.64475170e-37 2.04521947e-09] [-1.90316313e-37 -5.49395872e-37 6.83163987e-09] [-3.21654852e-29 2.78561276e-29 -2.78327775e-09] [ 2.36153557e-37 6.81716598e-37 -8.47702455e-09] [ 2.67660880e-37 7.72670405e-37 -9.60801894e-09] [ 1.16022546e-37 3.34928240e-37 -4.16477304e-09] [ 3.21654852e-29 -2.78561277e-29 3.66711719e-09] [-2.03217035e-37 -5.86637050e-37 7.29472729e-09] [-3.21654855e-29 2.78561267e-29 8.86925636e-09] [-2.63484913e-37 -7.60615426e-37 9.45811743e-09] [ 2.41949013e-37 6.98446639e-37 -8.68505962e-09] [-2.48146240e-37 -7.16336492e-37 8.90751677e-09] [ 2.21310795e-37 6.38869236e-37 -7.94422522e-09] [ 1.69288845e-38 4.88694801e-38 -6.07683286e-10] [-1.08128470e-37 -3.12140007e-37 3.88140542e-09] [-1.52026099e-38 -4.38861546e-38 5.45716521e-10]] stress = [-1.49004319e-12 -1.49004319e-12 -4.56703985e-12 -7.18338722e-35 -2.48839833e-35 8.26015838e-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 16:31:23 -147.756500 0.2011 BFGS: 1 16:31:23 -147.758252 0.1977 BFGS: 2 16:31:23 -147.781934 0.1807 BFGS: 3 16:31:23 -147.798521 0.2000 BFGS: 4 16:31:23 -147.812005 0.2334 BFGS: 5 16:31:23 -147.823453 0.2259 BFGS: 6 16:31:23 -147.832530 0.1797 BFGS: 7 16:31:23 -147.837822 0.0890 BFGS: 8 16:31:23 -147.838832 0.0516 BFGS: 9 16:31:24 -147.839584 0.0306 BFGS: 10 16:31:24 -147.839821 0.0273 BFGS: 11 16:31:24 -147.840041 0.0202 BFGS: 12 16:31:24 -147.840134 0.0102 BFGS: 13 16:31:24 -147.840161 0.0068 BFGS: 14 16:31:24 -147.840168 0.0048 BFGS: 15 16:31:24 -147.840172 0.0030 BFGS: 16 16:31:24 -147.840175 0.0033 BFGS: 17 16:31:24 -147.840178 0.0033 BFGS: 18 16:31:24 -147.840180 0.0021 BFGS: 19 16:31:24 -147.840181 0.0014 BFGS: 20 16:31:24 -147.840182 0.0015 BFGS: 21 16:31:24 -147.840182 0.0015 BFGS: 22 16:31:24 -147.840182 0.0017 BFGS: 23 16:31:24 -147.840183 0.0018 BFGS: 24 16:31:24 -147.840183 0.0017 BFGS: 25 16:31:24 -147.840184 0.0016 BFGS: 26 16:31:24 -147.840184 0.0015 BFGS: 27 16:31:24 -147.840185 0.0013 BFGS: 28 16:31:24 -147.840185 0.0013 BFGS: 29 16:31:24 -147.840186 0.0019 BFGS: 30 16:31:24 -147.840187 0.0021 BFGS: 31 16:31:24 -147.840189 0.0020 BFGS: 32 16:31:24 -147.840190 0.0024 BFGS: 33 16:31:24 -147.840191 0.0022 BFGS: 34 16:31:24 -147.840192 0.0021 BFGS: 35 16:31:24 -147.840193 0.0023 BFGS: 36 16:31:24 -147.840194 0.0025 BFGS: 37 16:31:24 -147.840195 0.0020 BFGS: 38 16:31:24 -147.840196 0.0012 BFGS: 39 16:31:24 -147.840196 0.0013 BFGS: 40 16:31:24 -147.840197 0.0012 BFGS: 41 16:31:24 -147.840197 0.0013 BFGS: 42 16:31:24 -147.840198 0.0012 BFGS: 43 16:31:24 -147.840198 0.0008 BFGS: 44 16:31:24 -147.840198 0.0006 BFGS: 45 16:31:24 -147.840198 0.0005 BFGS: 46 16:31:24 -147.840198 0.0005 BFGS: 47 16:31:24 -147.840198 0.0004 BFGS: 48 16:31:24 -147.840198 0.0003 BFGS: 49 16:31:24 -147.840198 0.0003 BFGS: 50 16:31:24 -147.840198 0.0003 BFGS: 51 16:31:24 -147.840198 0.0002 BFGS: 52 16:31:24 -147.840198 0.0002 BFGS: 53 16:31:24 -147.840198 0.0002 BFGS: 54 16:31:24 -147.840198 0.0001 BFGS: 55 16:31:24 -147.840198 0.0001 BFGS: 56 16:31:24 -147.840198 0.0001 BFGS: 57 16:31:24 -147.840198 0.0001 BFGS: 58 16:31:24 -147.840198 0.0001 BFGS: 59 16:31:24 -147.840198 0.0001 BFGS: 60 16:31:24 -147.840198 0.0001 BFGS: 61 16:31:24 -147.840198 0.0000 BFGS: 62 16:31:24 -147.840198 0.0000 BFGS: 63 16:31:25 -147.840198 0.0000 BFGS: 64 16:31:25 -147.840198 0.0000 BFGS: 65 16:31:25 -147.840198 0.0000 BFGS: 66 16:31:25 -147.840198 0.0000 BFGS: 67 16:31:25 -147.840198 0.0000 BFGS: 68 16:31:25 -147.840198 0.0000 BFGS: 69 16:31:25 -147.840198 0.0000 BFGS: 70 16:31:25 -147.840198 0.0000 BFGS: 71 16:31:25 -147.840198 0.0000 BFGS: 72 16:31:25 -147.840198 0.0000 BFGS: 73 16:31:25 -147.840198 0.0000 BFGS: 74 16:31:25 -147.840198 0.0000 BFGS: 75 16:31:25 -147.840198 0.0000 BFGS: 76 16:31:25 -147.840198 0.0000 BFGS: 77 16:31:25 -147.840198 0.0000 BFGS: 78 16:31:25 -147.840198 0.0000 BFGS: 79 16:31:25 -147.840198 0.0000 BFGS: 80 16:31:25 -147.840198 0.0000 BFGS: 81 16:31:25 -147.840198 0.0000 BFGS: 82 16:31:25 -147.840198 0.0000 BFGS: 83 16:31:25 -147.840198 0.0000 BFGS: 84 16:31:25 -147.840198 0.0000 BFGS: 85 16:31:25 -147.840198 0.0000 BFGS: 86 16:31:25 -147.840198 0.0000 BFGS: 87 16:31:25 -147.840198 0.0000 BFGS: 88 16:31:25 -147.840198 0.0000 BFGS: 89 16:31:25 -147.840198 0.0000 BFGS: 90 16:31:25 -147.840198 0.0000 BFGS: 91 16:31:25 -147.840198 0.0000 BFGS: 92 16:31:25 -147.840198 0.0000 BFGS: 93 16:31:25 -147.840198 0.0000 BFGS: 94 16:31:25 -147.840198 0.0000 BFGS: 95 16:31:25 -147.840198 0.0000 BFGS: 96 16:31:25 -147.840198 0.0000 BFGS: 97 16:31:25 -147.840198 0.0000 BFGS: 98 16:31:25 -147.840198 0.0000 BFGS: 99 16:31:25 -147.840198 0.0000 BFGS: 100 16:31:25 -147.840198 0.0000 BFGS: 101 16:31:25 -147.840198 0.0000 BFGS: 102 16:31:25 -147.840198 0.0000 BFGS: 103 16:31:25 -147.840198 0.0000 BFGS: 104 16:31:25 -147.840198 0.0000 BFGS: 105 16:31:25 -147.840198 0.0000 BFGS: 106 16:31:25 -147.840198 0.0000 BFGS: 107 16:31:25 -147.840198 0.0000 BFGS: 108 16:31:25 -147.840198 0.0000 BFGS: 109 16:31:25 -147.840198 0.0000 BFGS: 110 16:31:25 -147.840198 0.0000 BFGS: 111 16:31:25 -147.840198 0.0000 BFGS: 112 16:31:25 -147.840198 0.0000 BFGS: 113 16:31:25 -147.840198 0.0000 BFGS: 114 16:31:25 -147.840198 0.0000 BFGS: 115 16:31:25 -147.840198 0.0000 BFGS: 116 16:31:25 -147.840198 0.0000 BFGS: 117 16:31:25 -147.840198 0.0000 BFGS: 118 16:31:25 -147.840198 0.0000 BFGS: 119 16:31:25 -147.840198 0.0000 BFGS: 120 16:31:25 -147.840198 0.0000 BFGS: 121 16:31:25 -147.840198 0.0000 BFGS: 122 16:31:25 -147.840198 0.0000 BFGS: 123 16:31:25 -147.840198 0.0000 BFGS: 124 16:31:25 -147.840198 0.0000 BFGS: 125 16:31:25 -147.840198 0.0000 BFGS: 126 16:31:25 -147.840198 0.0000 BFGS: 127 16:31:25 -147.840198 0.0000 BFGS: 128 16:31:25 -147.840198 0.0000 BFGS: 129 16:31:26 -147.840198 0.0000 BFGS: 130 16:31:26 -147.840198 0.0000 BFGS: 131 16:31:26 -147.840198 0.0000 BFGS: 132 16:31:26 -147.840198 0.0000 BFGS: 133 16:31:26 -147.840198 0.0000 BFGS: 134 16:31:26 -147.840198 0.0000 BFGS: 135 16:31:26 -147.840198 0.0000 BFGS: 136 16:31:26 -147.840198 0.0000 BFGS: 137 16:31:26 -147.840198 0.0000 BFGS: 138 16:31:26 -147.840198 0.0000 BFGS: 139 16:31:26 -147.840198 0.0000 BFGS: 140 16:31:26 -147.840198 0.0000 BFGS: 141 16:31:26 -147.840198 0.0000 BFGS: 142 16:31:26 -147.840198 0.0000 BFGS: 143 16:31:26 -147.840198 0.0000 BFGS: 144 16:31:26 -147.840198 0.0000 BFGS: 145 16:31:26 -147.840198 0.0000 BFGS: 146 16:31:26 -147.840198 0.0000 BFGS: 147 16:31:26 -147.840198 0.0000 BFGS: 148 16:31:26 -147.840198 0.0000 BFGS: 149 16:31:26 -147.840198 0.0000 BFGS: 150 16:31:26 -147.840198 0.0000 BFGS: 151 16:31:26 -147.840198 0.0000 Minimization converged after 151 steps. Maximum force component: 9.682786431992957e-09 eV/Angstrom Maximum stress component: 1.1192004769781916e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 3.12499415e-02] [5.45034666e-35 0.00000000e+00 9.06249941e-01] [0.00000000e+00 4.40441700e-36 7.81249941e-01] [0.00000000e+00 7.85270022e-38 6.97916608e-01] [4.66460783e-36 0.00000000e+00 5.72916608e-01] [0.00000000e+00 0.00000000e+00 4.89583275e-01] [2.47610165e-36 4.57637323e-38 3.64583275e-01] [7.03845299e-37 0.00000000e+00 2.81249941e-01] [0.00000000e+00 2.09409325e-36 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] [1.98268436e-36 0.00000000e+00 5.41666608e-01] [0.00000000e+00 1.77092701e-36 4.58333275e-01] [0.00000000e+00 0.00000000e+00 3.33333275e-01] [0.00000000e+00 0.00000000e+00 6.66666608e-01] [9.73150527e-38 0.00000000e+00 2.49999941e-01] [0.00000000e+00 6.54282232e-37 7.49999941e-01] [1.96739136e-37 0.00000000e+00 1.24999941e-01] [3.01246197e-38 0.00000000e+00 9.99999941e-01] [0.00000000e+00 4.78373491e-37 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([[3.8226184425101026, -1.2879605582585756e-19, -2.25674389996579e-34], [-1.9113092212550513, 3.3104846801886447, -4.513484256889695e-34], [-4.422379483800568e-33, -1.276632801375338e-32, 74.90771732391848]]) forces = [[ 2.59293803e-43 7.48517795e-43 -4.39200366e-09] [ 1.00517141e-30 -8.70503981e-31 5.82160786e-09] [-7.53878561e-31 8.70503981e-31 7.93565774e-09] [ 5.33200656e-43 1.53921989e-42 -9.03152797e-09] [-2.24617707e-43 -6.48416387e-43 3.80464855e-09] [ 6.28232134e-32 1.12380026e-42 -6.59401139e-09] [-1.00517141e-30 8.70503981e-31 -2.55751029e-09] [-1.33705788e-43 -3.85975912e-43 2.26475259e-09] [ 3.15971543e-43 9.12132570e-43 -5.35202986e-09] [ 3.29814264e-43 9.52093119e-43 -5.58650241e-09] [-2.89684882e-43 -8.36249407e-43 4.90677775e-09] [-1.40665572e-43 -4.06067103e-43 2.38263969e-09] [ 1.58610190e-43 4.57868827e-43 -2.68659153e-09] [ 2.01034283e-30 -1.74100796e-30 9.68278643e-09] [ 4.19369201e-43 1.21061632e-42 -7.10341337e-09] [ 3.71864499e-43 1.07348187e-42 -6.29876312e-09] [-2.20623481e-43 -6.36886033e-43 3.73699304e-09] [ 3.85243312e-43 1.11210322e-42 -6.52537784e-09] [-2.01034283e-30 1.74100796e-30 -3.60558756e-09] [-3.22328012e-43 -9.30482139e-43 5.45969781e-09] [ 2.01034283e-30 -1.74100796e-30 4.49675265e-09] [-1.00517141e-30 8.70503981e-31 -2.44890889e-09] [-3.62552967e-43 -1.04660175e-42 6.14104133e-09] [-2.01034283e-30 1.74100796e-30 9.44625623e-09] [ 5.70501488e-44 1.64689827e-43 -9.66334172e-10] [ 3.61496305e-43 1.04355142e-42 -6.12314324e-09] [ 3.57756890e-43 1.03275665e-42 -6.05980380e-09] [-1.00517141e-30 8.70503981e-31 -6.26860363e-09] [-1.00517141e-30 8.70503981e-31 5.63111763e-09] [-4.08775595e-43 -1.18003517e-42 6.92397539e-09] [ 1.27789807e-43 3.68897919e-43 -2.16454575e-09] [ 2.64399668e-43 7.63257179e-43 -4.47848848e-09] [-7.92753687e-44 -2.28848601e-43 1.34279225e-09] [-4.51369623e-43 -1.30299371e-42 7.64544703e-09] [-2.01034283e-30 1.74100796e-30 -3.41259873e-09] [ 4.18634358e-43 1.20849501e-42 -7.09096636e-09] [-4.02068566e-30 3.48201592e-30 -3.30233273e-09] [-4.93583648e-43 -1.42485528e-42 8.36048208e-09] [ 4.02068566e-30 -3.48201592e-30 -6.23492268e-09] [ 2.53173257e-43 7.30849275e-43 -4.28833184e-09] [ 1.45299987e-44 4.19445526e-44 -2.46113893e-10] [-4.33457515e-44 -1.25128584e-43 7.34204586e-10] [-2.01034283e-30 1.74100796e-30 5.74774053e-09] [-1.25646427e-31 9.87647418e-43 -5.79512082e-09] [-1.07802023e-44 -3.11198076e-44 1.82598610e-10] [-2.01034283e-30 1.74100796e-30 2.27441606e-09] [-1.00517141e-30 8.70503981e-31 7.40493424e-09] [ 7.53878561e-31 -8.70503981e-31 6.28621395e-09]] stress = [ 1.11920048e-11 1.11920048e-11 4.06565140e-12 1.35521561e-40 4.69460457e-41 -1.94961097e-27] energy per atom = -3.0800041305458987 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.0729157 ] [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 16:31:30 -147.756641 0.2013 BFGS: 1 16:31:30 -147.758387 0.1977 BFGS: 2 16:31:30 -147.781991 0.1839 BFGS: 3 16:31:30 -147.798633 0.2144 BFGS: 4 16:31:30 -147.812220 0.2504 BFGS: 5 16:31:30 -147.823728 0.2427 BFGS: 6 16:31:30 -147.832770 0.1934 BFGS: 7 16:31:30 -147.837938 0.1040 BFGS: 8 16:31:30 -147.838929 0.0655 BFGS: 9 16:31:30 -147.839707 0.0395 BFGS: 10 16:31:30 -147.839929 0.0368 BFGS: 11 16:31:30 -147.840093 0.0220 BFGS: 12 16:31:30 -147.840150 0.0100 BFGS: 13 16:31:30 -147.840166 0.0059 BFGS: 14 16:31:30 -147.840171 0.0038 BFGS: 15 16:31:30 -147.840175 0.0028 BFGS: 16 16:31:30 -147.840177 0.0033 BFGS: 17 16:31:30 -147.840179 0.0036 BFGS: 18 16:31:30 -147.840180 0.0026 BFGS: 19 16:31:30 -147.840181 0.0015 BFGS: 20 16:31:31 -147.840181 0.0015 BFGS: 21 16:31:31 -147.840181 0.0016 BFGS: 22 16:31:31 -147.840182 0.0017 BFGS: 23 16:31:31 -147.840182 0.0019 BFGS: 24 16:31:31 -147.840183 0.0020 BFGS: 25 16:31:31 -147.840184 0.0016 BFGS: 26 16:31:31 -147.840184 0.0014 BFGS: 27 16:31:31 -147.840185 0.0013 BFGS: 28 16:31:31 -147.840185 0.0019 BFGS: 29 16:31:31 -147.840187 0.0030 BFGS: 30 16:31:31 -147.840188 0.0035 BFGS: 31 16:31:31 -147.840190 0.0029 BFGS: 32 16:31:31 -147.840192 0.0024 BFGS: 33 16:31:31 -147.840193 0.0022 BFGS: 34 16:31:31 -147.840194 0.0026 BFGS: 35 16:31:31 -147.840196 0.0023 BFGS: 36 16:31:31 -147.840197 0.0017 BFGS: 37 16:31:31 -147.840197 0.0011 BFGS: 38 16:31:31 -147.840198 0.0009 BFGS: 39 16:31:31 -147.840198 0.0006 BFGS: 40 16:31:31 -147.840198 0.0006 BFGS: 41 16:31:31 -147.840198 0.0006 BFGS: 42 16:31:31 -147.840198 0.0007 BFGS: 43 16:31:31 -147.840198 0.0004 BFGS: 44 16:31:31 -147.840198 0.0004 BFGS: 45 16:31:31 -147.840198 0.0003 BFGS: 46 16:31:31 -147.840198 0.0003 BFGS: 47 16:31:31 -147.840198 0.0003 BFGS: 48 16:31:31 -147.840198 0.0001 BFGS: 49 16:31:31 -147.840198 0.0001 BFGS: 50 16:31:31 -147.840198 0.0001 BFGS: 51 16:31:31 -147.840198 0.0001 BFGS: 52 16:31:31 -147.840198 0.0001 BFGS: 53 16:31:31 -147.840198 0.0001 BFGS: 54 16:31:31 -147.840198 0.0001 BFGS: 55 16:31:31 -147.840198 0.0001 BFGS: 56 16:31:31 -147.840198 0.0001 BFGS: 57 16:31:31 -147.840198 0.0001 BFGS: 58 16:31:32 -147.840198 0.0001 BFGS: 59 16:31:32 -147.840198 0.0001 BFGS: 60 16:31:32 -147.840198 0.0000 BFGS: 61 16:31:32 -147.840198 0.0000 BFGS: 62 16:31:32 -147.840198 0.0000 BFGS: 63 16:31:32 -147.840198 0.0000 BFGS: 64 16:31:32 -147.840198 0.0000 BFGS: 65 16:31:32 -147.840198 0.0000 BFGS: 66 16:31:32 -147.840198 0.0000 BFGS: 67 16:31:32 -147.840198 0.0000 BFGS: 68 16:31:32 -147.840198 0.0000 BFGS: 69 16:31:32 -147.840198 0.0000 BFGS: 70 16:31:32 -147.840198 0.0001 BFGS: 71 16:31:32 -147.840198 0.0000 BFGS: 72 16:31:32 -147.840198 0.0000 BFGS: 73 16:31:32 -147.840198 0.0000 BFGS: 74 16:31:32 -147.840198 0.0000 BFGS: 75 16:31:32 -147.840198 0.0000 BFGS: 76 16:31:32 -147.840198 0.0000 BFGS: 77 16:31:32 -147.840198 0.0000 BFGS: 78 16:31:32 -147.840198 0.0000 BFGS: 79 16:31:32 -147.840198 0.0000 BFGS: 80 16:31:32 -147.840198 0.0000 BFGS: 81 16:31:32 -147.840198 0.0000 BFGS: 82 16:31:32 -147.840198 0.0000 BFGS: 83 16:31:33 -147.840198 0.0000 BFGS: 84 16:31:33 -147.840198 0.0000 BFGS: 85 16:31:33 -147.840198 0.0000 BFGS: 86 16:31:33 -147.840198 0.0000 BFGS: 87 16:31:33 -147.840198 0.0000 BFGS: 88 16:31:33 -147.840198 0.0000 BFGS: 89 16:31:33 -147.840198 0.0000 BFGS: 90 16:31:33 -147.840198 0.0000 BFGS: 91 16:31:33 -147.840198 0.0000 BFGS: 92 16:31:33 -147.840198 0.0000 BFGS: 93 16:31:33 -147.840198 0.0000 BFGS: 94 16:31:33 -147.840198 0.0000 BFGS: 95 16:31:33 -147.840198 0.0000 BFGS: 96 16:31:33 -147.840198 0.0000 BFGS: 97 16:31:33 -147.840198 0.0000 BFGS: 98 16:31:33 -147.840198 0.0000 BFGS: 99 16:31:33 -147.840198 0.0000 BFGS: 100 16:31:33 -147.840198 0.0000 BFGS: 101 16:31:33 -147.840198 0.0000 BFGS: 102 16:31:33 -147.840198 0.0000 BFGS: 103 16:31:33 -147.840198 0.0000 BFGS: 104 16:31:33 -147.840198 0.0000 BFGS: 105 16:31:33 -147.840198 0.0000 BFGS: 106 16:31:34 -147.840198 0.0000 BFGS: 107 16:31:34 -147.840198 0.0000 BFGS: 108 16:31:34 -147.840198 0.0000 BFGS: 109 16:31:34 -147.840198 0.0000 BFGS: 110 16:31:34 -147.840198 0.0000 BFGS: 111 16:31:34 -147.840198 0.0000 BFGS: 112 16:31:34 -147.840198 0.0000 BFGS: 113 16:31:34 -147.840198 0.0000 BFGS: 114 16:31:34 -147.840198 0.0000 BFGS: 115 16:31:34 -147.840198 0.0000 BFGS: 116 16:31:34 -147.840198 0.0000 BFGS: 117 16:31:34 -147.840198 0.0000 BFGS: 118 16:31:34 -147.840198 0.0000 BFGS: 119 16:31:34 -147.840198 0.0000 BFGS: 120 16:31:34 -147.840198 0.0000 BFGS: 121 16:31:34 -147.840198 0.0000 BFGS: 122 16:31:34 -147.840198 0.0000 BFGS: 123 16:31:34 -147.840198 0.0000 BFGS: 124 16:31:34 -147.840198 0.0000 BFGS: 125 16:31:34 -147.840198 0.0000 BFGS: 126 16:31:34 -147.840198 0.0000 BFGS: 127 16:31:34 -147.840198 0.0000 BFGS: 128 16:31:34 -147.840198 0.0000 BFGS: 129 16:31:34 -147.840198 0.0000 BFGS: 130 16:31:34 -147.840198 0.0000 BFGS: 131 16:31:34 -147.840198 0.0000 BFGS: 132 16:31:34 -147.840198 0.0000 BFGS: 133 16:31:34 -147.840198 0.0000 BFGS: 134 16:31:34 -147.840198 0.0000 BFGS: 135 16:31:34 -147.840198 0.0000 BFGS: 136 16:31:34 -147.840198 0.0000 BFGS: 137 16:31:34 -147.840198 0.0000 BFGS: 138 16:31:34 -147.840198 0.0000 BFGS: 139 16:31:35 -147.840198 0.0000 BFGS: 140 16:31:35 -147.840198 0.0000 BFGS: 141 16:31:35 -147.840198 0.0000 BFGS: 142 16:31:35 -147.840198 0.0000 BFGS: 143 16:31:35 -147.840198 0.0000 BFGS: 144 16:31:35 -147.840198 0.0000 BFGS: 145 16:31:35 -147.840198 0.0000 BFGS: 146 16:31:35 -147.840198 0.0000 BFGS: 147 16:31:35 -147.840198 0.0000 BFGS: 148 16:31:35 -147.840198 0.0000 Minimization converged after 148 steps. Maximum force component: 9.769980229104882e-09 eV/Angstrom Maximum stress component: 6.349532463615591e-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 = [[1.07210784e-35 7.27208449e-36 7.29166512e-02] [0.00000000e+00 0.00000000e+00 8.22916651e-01] [1.41092429e-34 3.19971718e-34 6.97916651e-01] [4.55810561e-35 1.16353352e-34 9.06249985e-01] [0.00000000e+00 2.90883380e-35 9.89583318e-01] [7.16766206e-35 0.00000000e+00 5.72916651e-01] [5.76545638e-35 1.45441690e-35 4.47916651e-01] [8.81693387e-35 0.00000000e+00 3.22916651e-01] [2.90883380e-35 5.81766759e-35 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] [1.69448806e-35 0.00000000e+00 4.16666651e-01] [8.79432575e-35 4.36325070e-35 2.91666651e-01] [1.04209894e-34 1.45441690e-34 5.41666651e-01] [9.70777095e-36 5.09045914e-35 1.66666651e-01] [6.11950528e-36 9.09010562e-36 4.16666513e-02] [1.53688049e-34 3.19971718e-34 6.66666651e-01] [0.00000000e+00 0.00000000e+00 7.91666651e-01] [0.00000000e+00 0.00000000e+00 8.74999985e-01] [2.42309550e-34 2.32706704e-34 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, 1.2906638686883078e-18, 1.443933942449109e-20], [-1.911309221249652, 3.3104846801793126, 2.8878678848982186e-20], [2.8295793350196682e-19, 8.168291953835065e-19, 74.90771732379136]]) forces = [[-1.20034038e-29 -3.46508422e-29 -3.17767228e-09] [-1.68274221e-29 -4.85765835e-29 -4.45473914e-09] [-1.91639259e-29 -5.53214888e-29 -5.07328395e-09] [ 5.20116344e-30 1.50144656e-29 1.37690884e-09] [ 4.38403944e-30 1.26556318e-29 1.16059085e-09] [ 2.94921376e-29 8.51364680e-29 7.80748107e-09] [-9.97463417e-30 -2.87942886e-29 -2.64059419e-09] [ 5.19337793e-30 1.49919907e-29 1.37484778e-09] [-1.18595067e-30 -3.42354469e-30 -3.13957825e-10] [ 3.46267525e-29 9.99588243e-29 9.16677244e-09] [-1.98473622e-29 -5.72943994e-29 -5.25421067e-09] [ 8.40437688e-30 2.42613463e-29 2.22489852e-09] [-9.34454664e-30 -2.69753826e-29 -2.47379054e-09] [ 5.45911438e-30 1.57591058e-29 1.44519644e-09] [ 1.37991519e-30 3.98347204e-30 3.65306235e-10] [-3.06078298e-29 -8.83571939e-29 -8.10283929e-09] [-3.69053218e-29 -1.06536487e-28 -9.76998023e-09] [ 2.43452680e-29 7.02787352e-29 6.44494548e-09] [ 1.50775731e-29 4.35252045e-29 3.99149998e-09] [-6.49592359e-30 -1.87521162e-29 -1.71967190e-09] [ 1.17887987e-29 3.40313306e-29 3.12085967e-09] [ 3.00784613e-29 8.68290386e-29 7.96269907e-09] [-1.75542322e-29 -5.06747033e-29 -4.64714823e-09] [ 1.17079775e-29 3.37980197e-29 3.09946378e-09] [-4.44060186e-30 -1.28189134e-29 -1.17556467e-09] [-3.04544397e-30 -8.79143949e-30 -8.06223220e-10] [ 2.64448604e-29 6.12510007e-29 5.93637267e-09] [ 5.56415525e-30 9.73597007e-31 4.08604144e-10] [-1.61677211e-29 -4.66721906e-29 -4.28009586e-09] [-3.01982552e-29 -8.71748539e-29 -7.99441224e-09] [-1.41137069e-30 -4.07427625e-30 -3.73633478e-10] [-1.27812401e-29 -3.68962620e-29 -3.38358959e-09] [ 1.48393971e-29 4.28376497e-29 3.92844743e-09] [-1.66482660e-29 -4.80594041e-29 -4.40731095e-09] [ 7.29430722e-30 2.10568512e-29 1.93102875e-09] [-2.97702314e-29 -8.59392556e-29 -7.88110109e-09] [-1.31303529e-29 -3.79040639e-29 -3.47601056e-09] [ 1.45371765e-29 4.19652137e-29 3.84844027e-09] [ 6.44406731e-30 1.86024200e-29 1.70594394e-09] [-2.12389816e-29 -6.13116588e-29 -5.62261539e-09] [-8.20556157e-30 -2.36874159e-29 -2.17226596e-09] [-1.67023395e-29 -4.82155012e-29 -4.42162591e-09] [ 2.02001932e-29 5.83129349e-29 5.34761596e-09] [ 1.41446638e-29 4.08321274e-29 3.74453003e-09] [ 3.01863140e-29 8.71403825e-29 7.99125102e-09] [ 2.86458015e-31 8.26933061e-31 7.58342972e-11] [ 8.64893514e-30 2.49673252e-29 2.28964066e-09] [ 2.59628062e-29 7.49481658e-29 6.87315788e-09]] stress = [ 6.34953246e-12 6.34953246e-12 2.98134349e-12 -6.35850119e-27 -2.20264942e-27 -9.31985960e-28] energy per atom = -3.0800041305458894 =============================================== ==== 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 16:31:39 -147.756998 0.2039 BFGS: 1 16:31:39 -147.758964 0.1989 BFGS: 2 16:31:39 -147.774457 0.2024 BFGS: 3 16:31:39 -147.783725 0.2016 BFGS: 4 16:31:39 -147.800016 0.2324 BFGS: 5 16:31:39 -147.815010 0.2207 BFGS: 6 16:31:39 -147.827188 0.1761 BFGS: 7 16:31:39 -147.834905 0.1029 BFGS: 8 16:31:39 -147.837134 0.0819 BFGS: 9 16:31:39 -147.838382 0.0603 BFGS: 10 16:31:39 -147.839477 0.0443 BFGS: 11 16:31:39 -147.839865 0.0290 BFGS: 12 16:31:39 -147.840032 0.0180 BFGS: 13 16:31:39 -147.840091 0.0116 BFGS: 14 16:31:39 -147.840115 0.0093 BFGS: 15 16:31:39 -147.840128 0.0063 BFGS: 16 16:31:39 -147.840137 0.0065 BFGS: 17 16:31:39 -147.840144 0.0054 BFGS: 18 16:31:39 -147.840147 0.0031 BFGS: 19 16:31:39 -147.840149 0.0026 BFGS: 20 16:31:40 -147.840150 0.0025 BFGS: 21 16:31:40 -147.840150 0.0025 BFGS: 22 16:31:40 -147.840152 0.0026 BFGS: 23 16:31:40 -147.840153 0.0028 BFGS: 24 16:31:40 -147.840155 0.0029 BFGS: 25 16:31:40 -147.840156 0.0028 BFGS: 26 16:31:40 -147.840158 0.0027 BFGS: 27 16:31:40 -147.840159 0.0029 BFGS: 28 16:31:40 -147.840162 0.0035 BFGS: 29 16:31:40 -147.840165 0.0052 BFGS: 30 16:31:40 -147.840170 0.0058 BFGS: 31 16:31:40 -147.840176 0.0046 BFGS: 32 16:31:40 -147.840180 0.0044 BFGS: 33 16:31:40 -147.840183 0.0034 BFGS: 34 16:31:40 -147.840186 0.0039 BFGS: 35 16:31:40 -147.840190 0.0038 BFGS: 36 16:31:40 -147.840193 0.0028 BFGS: 37 16:31:40 -147.840195 0.0022 BFGS: 38 16:31:40 -147.840196 0.0014 BFGS: 39 16:31:40 -147.840197 0.0012 BFGS: 40 16:31:40 -147.840197 0.0011 BFGS: 41 16:31:40 -147.840197 0.0012 BFGS: 42 16:31:40 -147.840198 0.0010 BFGS: 43 16:31:40 -147.840198 0.0008 BFGS: 44 16:31:40 -147.840198 0.0008 BFGS: 45 16:31:41 -147.840198 0.0007 BFGS: 46 16:31:41 -147.840198 0.0005 BFGS: 47 16:31:41 -147.840198 0.0005 BFGS: 48 16:31:41 -147.840198 0.0003 BFGS: 49 16:31:41 -147.840198 0.0002 BFGS: 50 16:31:41 -147.840198 0.0002 BFGS: 51 16:31:41 -147.840198 0.0002 BFGS: 52 16:31:41 -147.840198 0.0003 BFGS: 53 16:31:41 -147.840198 0.0002 BFGS: 54 16:31:41 -147.840198 0.0001 BFGS: 55 16:31:41 -147.840198 0.0001 BFGS: 56 16:31:41 -147.840198 0.0001 BFGS: 57 16:31:41 -147.840198 0.0001 BFGS: 58 16:31:41 -147.840198 0.0001 BFGS: 59 16:31:41 -147.840198 0.0001 BFGS: 60 16:31:41 -147.840198 0.0001 BFGS: 61 16:31:41 -147.840198 0.0001 BFGS: 62 16:31:41 -147.840198 0.0001 BFGS: 63 16:31:41 -147.840198 0.0000 BFGS: 64 16:31:41 -147.840198 0.0000 BFGS: 65 16:31:41 -147.840198 0.0000 BFGS: 66 16:31:41 -147.840198 0.0000 BFGS: 67 16:31:41 -147.840198 0.0000 BFGS: 68 16:31:41 -147.840198 0.0000 BFGS: 69 16:31:41 -147.840198 0.0000 BFGS: 70 16:31:41 -147.840198 0.0000 BFGS: 71 16:31:41 -147.840198 0.0000 BFGS: 72 16:31:41 -147.840198 0.0000 BFGS: 73 16:31:41 -147.840198 0.0000 BFGS: 74 16:31:41 -147.840198 0.0000 BFGS: 75 16:31:41 -147.840198 0.0000 BFGS: 76 16:31:41 -147.840198 0.0000 BFGS: 77 16:31:41 -147.840198 0.0000 BFGS: 78 16:31:42 -147.840198 0.0000 BFGS: 79 16:31:42 -147.840198 0.0000 BFGS: 80 16:31:42 -147.840198 0.0000 BFGS: 81 16:31:42 -147.840198 0.0000 BFGS: 82 16:31:42 -147.840198 0.0000 BFGS: 83 16:31:42 -147.840198 0.0000 BFGS: 84 16:31:42 -147.840198 0.0000 BFGS: 85 16:31:42 -147.840198 0.0000 BFGS: 86 16:31:42 -147.840198 0.0000 BFGS: 87 16:31:42 -147.840198 0.0000 BFGS: 88 16:31:42 -147.840198 0.0000 BFGS: 89 16:31:42 -147.840198 0.0000 BFGS: 90 16:31:42 -147.840198 0.0000 BFGS: 91 16:31:42 -147.840198 0.0000 BFGS: 92 16:31:42 -147.840198 0.0000 BFGS: 93 16:31:42 -147.840198 0.0000 BFGS: 94 16:31:42 -147.840198 0.0000 BFGS: 95 16:31:42 -147.840198 0.0000 BFGS: 96 16:31:42 -147.840198 0.0000 BFGS: 97 16:31:42 -147.840198 0.0000 BFGS: 98 16:31:42 -147.840198 0.0000 BFGS: 99 16:31:42 -147.840198 0.0000 BFGS: 100 16:31:42 -147.840198 0.0000 BFGS: 101 16:31:42 -147.840198 0.0000 BFGS: 102 16:31:42 -147.840198 0.0000 BFGS: 103 16:31:42 -147.840198 0.0000 BFGS: 104 16:31:42 -147.840198 0.0000 BFGS: 105 16:31:42 -147.840198 0.0000 BFGS: 106 16:31:42 -147.840198 0.0000 BFGS: 107 16:31:42 -147.840198 0.0000 BFGS: 108 16:31:43 -147.840198 0.0000 BFGS: 109 16:31:43 -147.840198 0.0000 BFGS: 110 16:31:43 -147.840198 0.0000 BFGS: 111 16:31:43 -147.840198 0.0000 BFGS: 112 16:31:43 -147.840198 0.0000 BFGS: 113 16:31:43 -147.840198 0.0000 BFGS: 114 16:31:43 -147.840198 0.0000 BFGS: 115 16:31:43 -147.840198 0.0000 BFGS: 116 16:31:43 -147.840198 0.0000 BFGS: 117 16:31:43 -147.840198 0.0000 BFGS: 118 16:31:43 -147.840198 0.0000 BFGS: 119 16:31:43 -147.840198 0.0000 BFGS: 120 16:31:43 -147.840198 0.0000 BFGS: 121 16:31:43 -147.840198 0.0000 BFGS: 122 16:31:43 -147.840198 0.0000 BFGS: 123 16:31:43 -147.840198 0.0000 BFGS: 124 16:31:43 -147.840198 0.0000 BFGS: 125 16:31:43 -147.840198 0.0000 BFGS: 126 16:31:43 -147.840198 0.0000 BFGS: 127 16:31:43 -147.840198 0.0000 BFGS: 128 16:31:43 -147.840198 0.0000 BFGS: 129 16:31:43 -147.840198 0.0000 BFGS: 130 16:31:43 -147.840198 0.0000 BFGS: 131 16:31:43 -147.840198 0.0000 BFGS: 132 16:31:43 -147.840198 0.0000 BFGS: 133 16:31:43 -147.840198 0.0000 BFGS: 134 16:31:43 -147.840198 0.0000 BFGS: 135 16:31:43 -147.840198 0.0000 BFGS: 136 16:31:43 -147.840198 0.0000 BFGS: 137 16:31:43 -147.840198 0.0000 BFGS: 138 16:31:43 -147.840198 0.0000 BFGS: 139 16:31:43 -147.840198 0.0000 BFGS: 140 16:31:43 -147.840198 0.0000 BFGS: 141 16:31:43 -147.840198 0.0000 BFGS: 142 16:31:43 -147.840198 0.0000 BFGS: 143 16:31:43 -147.840198 0.0000 BFGS: 144 16:31:43 -147.840198 0.0000 BFGS: 145 16:31:43 -147.840198 0.0000 BFGS: 146 16:31:43 -147.840198 0.0000 BFGS: 147 16:31:43 -147.840198 0.0000 BFGS: 148 16:31:43 -147.840198 0.0000 BFGS: 149 16:31:44 -147.840198 0.0000 BFGS: 150 16:31:44 -147.840198 0.0000 BFGS: 151 16:31:44 -147.840198 0.0000 BFGS: 152 16:31:44 -147.840198 0.0000 BFGS: 153 16:31:44 -147.840198 0.0000 BFGS: 154 16:31:44 -147.840198 0.0000 BFGS: 155 16:31:44 -147.840198 0.0000 BFGS: 156 16:31:44 -147.840198 0.0000 BFGS: 157 16:31:44 -147.840198 0.0000 BFGS: 158 16:31:44 -147.840198 0.0000 BFGS: 159 16:31:44 -147.840198 0.0000 BFGS: 160 16:31:44 -147.840198 0.0000 BFGS: 161 16:31:44 -147.840198 0.0000 BFGS: 162 16:31:44 -147.840198 0.0000 BFGS: 163 16:31:44 -147.840198 0.0000 BFGS: 164 16:31:44 -147.840198 0.0000 BFGS: 165 16:31:44 -147.840198 0.0000 BFGS: 166 16:31:44 -147.840198 0.0000 BFGS: 167 16:31:44 -147.840198 0.0000 BFGS: 168 16:31:44 -147.840198 0.0000 BFGS: 169 16:31:44 -147.840198 0.0000 BFGS: 170 16:31:44 -147.840198 0.0000 BFGS: 171 16:31:44 -147.840198 0.0000 BFGS: 172 16:31:44 -147.840198 0.0000 BFGS: 173 16:31:44 -147.840198 0.0000 BFGS: 174 16:31:44 -147.840198 0.0000 BFGS: 175 16:31:44 -147.840198 0.0000 BFGS: 176 16:31:44 -147.840198 0.0000 BFGS: 177 16:31:44 -147.840198 0.0000 BFGS: 178 16:31:44 -147.840198 0.0000 BFGS: 179 16:31:44 -147.840198 0.0000 BFGS: 180 16:31:44 -147.840198 0.0000 BFGS: 181 16:31:44 -147.840198 0.0000 BFGS: 182 16:31:44 -147.840198 0.0000 BFGS: 183 16:31:44 -147.840198 0.0000 BFGS: 184 16:31:44 -147.840198 0.0000 BFGS: 185 16:31:44 -147.840198 0.0000 BFGS: 186 16:31:44 -147.840198 0.0000 BFGS: 187 16:31:44 -147.840198 0.0000 BFGS: 188 16:31:44 -147.840198 0.0000 BFGS: 189 16:31:44 -147.840198 0.0000 BFGS: 190 16:31:44 -147.840198 0.0000 BFGS: 191 16:31:44 -147.840198 0.0000 BFGS: 192 16:31:44 -147.840198 0.0000 BFGS: 193 16:31:44 -147.840198 0.0000 BFGS: 194 16:31:44 -147.840198 0.0000 BFGS: 195 16:31:44 -147.840198 0.0000 BFGS: 196 16:31:44 -147.840198 0.0000 BFGS: 197 16:31:44 -147.840198 0.0000 BFGS: 198 16:31:44 -147.840198 0.0000 BFGS: 199 16:31:44 -147.840198 0.0000 BFGS: 200 16:31:44 -147.840198 0.0000 BFGS: 201 16:31:44 -147.840198 0.0000 BFGS: 202 16:31:45 -147.840198 0.0000 BFGS: 203 16:31:45 -147.840198 0.0000 BFGS: 204 16:31:45 -147.840198 0.0000 BFGS: 205 16:31:45 -147.840198 0.0000 BFGS: 206 16:31:45 -147.840198 0.0000 BFGS: 207 16:31:45 -147.840198 0.0000 BFGS: 208 16:31:45 -147.840198 0.0000 BFGS: 209 16:31:45 -147.840198 0.0000 BFGS: 210 16:31:45 -147.840198 0.0000 BFGS: 211 16:31:45 -147.840198 0.0000 BFGS: 212 16:31:45 -147.840198 0.0000 BFGS: 213 16:31:45 -147.840198 0.0000 BFGS: 214 16:31:45 -147.840198 0.0000 BFGS: 215 16:31:45 -147.840198 0.0000 BFGS: 216 16:31:45 -147.840198 0.0000 BFGS: 217 16:31:45 -147.840198 0.0000 BFGS: 218 16:31:45 -147.840198 0.0000 BFGS: 219 16:31:45 -147.840198 0.0000 BFGS: 220 16:31:45 -147.840198 0.0000 BFGS: 221 16:31:45 -147.840198 0.0000 BFGS: 222 16:31:45 -147.840198 0.0000 BFGS: 223 16:31:45 -147.840198 0.0000 BFGS: 224 16:31:45 -147.840198 0.0000 BFGS: 225 16:31:45 -147.840198 0.0000 BFGS: 226 16:31:45 -147.840198 0.0000 BFGS: 227 16:31:45 -147.840198 0.0000 BFGS: 228 16:31:45 -147.840198 0.0000 BFGS: 229 16:31:45 -147.840198 0.0000 BFGS: 230 16:31:45 -147.840198 0.0000 BFGS: 231 16:31:45 -147.840198 0.0000 BFGS: 232 16:31:45 -147.840198 0.0000 BFGS: 233 16:31:45 -147.840198 0.0000 BFGS: 234 16:31:45 -147.840198 0.0000 BFGS: 235 16:31:45 -147.840198 0.0000 BFGS: 236 16:31:45 -147.840198 0.0000 BFGS: 237 16:31:45 -147.840198 0.0000 BFGS: 238 16:31:45 -147.840198 0.0000 BFGS: 239 16:31:45 -147.840198 0.0000 BFGS: 240 16:31:45 -147.840198 0.0000 BFGS: 241 16:31:45 -147.840198 0.0000 BFGS: 242 16:31:45 -147.840198 0.0000 BFGS: 243 16:31:45 -147.840198 0.0000 BFGS: 244 16:31:45 -147.840198 0.0000 BFGS: 245 16:31:45 -147.840198 0.0000 BFGS: 246 16:31:45 -147.840198 0.0000 BFGS: 247 16:31:45 -147.840198 0.0000 BFGS: 248 16:31:45 -147.840198 0.0000 BFGS: 249 16:31:45 -147.840198 0.0000 BFGS: 250 16:31:45 -147.840198 0.0000 BFGS: 251 16:31:45 -147.840198 0.0000 BFGS: 252 16:31:46 -147.840198 0.0000 BFGS: 253 16:31:46 -147.840198 0.0000 BFGS: 254 16:31:46 -147.840198 0.0000 BFGS: 255 16:31:46 -147.840198 0.0000 BFGS: 256 16:31:46 -147.840198 0.0000 BFGS: 257 16:31:46 -147.840198 0.0000 BFGS: 258 16:31:46 -147.840198 0.0000 BFGS: 259 16:31:46 -147.840198 0.0000 BFGS: 260 16:31:46 -147.840198 0.0000 BFGS: 261 16:31:46 -147.840198 0.0000 BFGS: 262 16:31:46 -147.840198 0.0000 BFGS: 263 16:31:46 -147.840198 0.0000 BFGS: 264 16:31:46 -147.840198 0.0000 BFGS: 265 16:31:46 -147.840198 0.0000 BFGS: 266 16:31:46 -147.840198 0.0000 BFGS: 267 16:31:46 -147.840198 0.0000 BFGS: 268 16:31:46 -147.840198 0.0000 BFGS: 269 16:31:46 -147.840198 0.0000 BFGS: 270 16:31:46 -147.840198 0.0000 BFGS: 271 16:31:46 -147.840198 0.0000 BFGS: 272 16:31:46 -147.840198 0.0000 BFGS: 273 16:31:46 -147.840198 0.0000 BFGS: 274 16:31:46 -147.840198 0.0000 BFGS: 275 16:31:46 -147.840198 0.0000 BFGS: 276 16:31:46 -147.840198 0.0000 BFGS: 277 16:31:46 -147.840198 0.0000 BFGS: 278 16:31:46 -147.840198 0.0000 BFGS: 279 16:31:46 -147.840198 0.0000 BFGS: 280 16:31:46 -147.840198 0.0000 BFGS: 281 16:31:46 -147.840198 0.0000 BFGS: 282 16:31:46 -147.840198 0.0000 BFGS: 283 16:31:46 -147.840198 0.0000 BFGS: 284 16:31:46 -147.840198 0.0000 BFGS: 285 16:31:46 -147.840198 0.0000 BFGS: 286 16:31:46 -147.840198 0.0000 BFGS: 287 16:31:46 -147.840198 0.0000 BFGS: 288 16:31:46 -147.840198 0.0000 BFGS: 289 16:31:46 -147.840198 0.0000 BFGS: 290 16:31:46 -147.840198 0.0000 BFGS: 291 16:31:46 -147.840198 0.0000 BFGS: 292 16:31:46 -147.840198 0.0000 BFGS: 293 16:31:46 -147.840198 0.0000 BFGS: 294 16:31:46 -147.840198 0.0000 BFGS: 295 16:31:46 -147.840198 0.0000 BFGS: 296 16:31:46 -147.840198 0.0000 BFGS: 297 16:31:46 -147.840198 0.0000 BFGS: 298 16:31:46 -147.840198 0.0000 BFGS: 299 16:31:46 -147.840198 0.0000 BFGS: 300 16:31:47 -147.840198 0.0000 BFGS: 301 16:31:47 -147.840198 0.0000 BFGS: 302 16:31:47 -147.840198 0.0000 BFGS: 303 16:31:47 -147.840198 0.0000 BFGS: 304 16:31:47 -147.840198 0.0000 BFGS: 305 16:31:47 -147.840198 0.0000 BFGS: 306 16:31:47 -147.840198 0.0000 BFGS: 307 16:31:47 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0.0000 BFGS: 334 16:31:47 -147.840198 0.0000 BFGS: 335 16:31:47 -147.840198 0.0000 BFGS: 336 16:31:47 -147.840198 0.0000 BFGS: 337 16:31:47 -147.840198 0.0000 BFGS: 338 16:31:47 -147.840198 0.0000 BFGS: 339 16:31:47 -147.840198 0.0000 BFGS: 340 16:31:47 -147.840198 0.0000 BFGS: 341 16:31:47 -147.840198 0.0000 BFGS: 342 16:31:47 -147.840198 0.0000 BFGS: 343 16:31:47 -147.840198 0.0000 BFGS: 344 16:31:47 -147.840198 0.0000 BFGS: 345 16:31:47 -147.840198 0.0000 BFGS: 346 16:31:47 -147.840198 0.0000 BFGS: 347 16:31:47 -147.840198 0.0000 BFGS: 348 16:31:48 -147.840198 0.0000 BFGS: 349 16:31:48 -147.840198 0.0000 BFGS: 350 16:31:48 -147.840198 0.0000 BFGS: 351 16:31:48 -147.840198 0.0000 BFGS: 352 16:31:48 -147.840198 0.0000 BFGS: 353 16:31:48 -147.840198 0.0000 BFGS: 354 16:31:48 -147.840198 0.0000 BFGS: 355 16:31:48 -147.840198 0.0000 BFGS: 356 16:31:48 -147.840198 0.0000 BFGS: 357 16:31:48 -147.840198 0.0000 BFGS: 358 16:31:48 -147.840198 0.0000 BFGS: 359 16:31:48 -147.840198 0.0000 BFGS: 360 16:31:48 -147.840198 0.0000 BFGS: 361 16:31:48 -147.840198 0.0000 BFGS: 362 16:31:48 -147.840198 0.0000 BFGS: 363 16:31:48 -147.840198 0.0000 BFGS: 364 16:31:48 -147.840198 0.0000 BFGS: 365 16:31:48 -147.840198 0.0000 BFGS: 366 16:31:48 -147.840198 0.0000 BFGS: 367 16:31:48 -147.840198 0.0000 BFGS: 368 16:31:48 -147.840198 0.0000 BFGS: 369 16:31:48 -147.840198 0.0000 BFGS: 370 16:31:48 -147.840198 0.0000 BFGS: 371 16:31:48 -147.840198 0.0000 BFGS: 372 16:31:48 -147.840198 0.0000 BFGS: 373 16:31:48 -147.840198 0.0000 BFGS: 374 16:31:48 -147.840198 0.0000 BFGS: 375 16:31:48 -147.840198 0.0000 BFGS: 376 16:31:48 -147.840198 0.0000 BFGS: 377 16:31:48 -147.840198 0.0000 BFGS: 378 16:31:48 -147.840198 0.0000 BFGS: 379 16:31:48 -147.840198 0.0000 BFGS: 380 16:31:48 -147.840198 0.0000 BFGS: 381 16:31:48 -147.840198 0.0000 BFGS: 382 16:31:48 -147.840198 0.0000 BFGS: 383 16:31:48 -147.840198 0.0000 BFGS: 384 16:31:48 -147.840198 0.0000 BFGS: 385 16:31:48 -147.840198 0.0000 BFGS: 386 16:31:48 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16:32:06 -147.840198 0.0000 BFGS: 1529 16:32:06 -147.840198 0.0000 BFGS: 1530 16:32:06 -147.840198 0.0000 BFGS: 1531 16:32:06 -147.840198 0.0000 BFGS: 1532 16:32:06 -147.840198 0.0000 BFGS: 1533 16:32:06 -147.840198 0.0000 BFGS: 1534 16:32:06 -147.840198 0.0000 BFGS: 1535 16:32:06 -147.840198 0.0000 BFGS: 1536 16:32:06 -147.840198 0.0000 BFGS: 1537 16:32:06 -147.840198 0.0000 BFGS: 1538 16:32:06 -147.840198 0.0000 BFGS: 1539 16:32:06 -147.840198 0.0000 BFGS: 1540 16:32:06 -147.840198 0.0000 BFGS: 1541 16:32:06 -147.840198 0.0000 BFGS: 1542 16:32:06 -147.840198 0.0000 BFGS: 1543 16:32:06 -147.840198 0.0000 BFGS: 1544 16:32:06 -147.840198 0.0000 BFGS: 1545 16:32:06 -147.840198 0.0000 BFGS: 1546 16:32:06 -147.840198 0.0000 BFGS: 1547 16:32:06 -147.840198 0.0000 BFGS: 1548 16:32:06 -147.840198 0.0000 BFGS: 1549 16:32:06 -147.840198 0.0000 BFGS: 1550 16:32:06 -147.840198 0.0000 BFGS: 1551 16:32:06 -147.840198 0.0000 BFGS: 1552 16:32:06 -147.840198 0.0000 BFGS: 1553 16:32:06 -147.840198 0.0000 BFGS: 1554 16:32:06 -147.840198 0.0000 BFGS: 1555 16:32:06 -147.840198 0.0000 BFGS: 1556 16:32:06 -147.840198 0.0000 BFGS: 1557 16:32:06 -147.840198 0.0000 BFGS: 1558 16:32:06 -147.840198 0.0000 BFGS: 1559 16:32:06 -147.840198 0.0000 BFGS: 1560 16:32:06 -147.840198 0.0000 BFGS: 1561 16:32:06 -147.840198 0.0000 BFGS: 1562 16:32:06 -147.840198 0.0000 BFGS: 1563 16:32:06 -147.840198 0.0000 BFGS: 1564 16:32:06 -147.840198 0.0000 BFGS: 1565 16:32:06 -147.840198 0.0000 BFGS: 1566 16:32:06 -147.840198 0.0000 BFGS: 1567 16:32:06 -147.840198 0.0000 BFGS: 1568 16:32:06 -147.840198 0.0000 BFGS: 1569 16:32:06 -147.840198 0.0000 BFGS: 1570 16:32:06 -147.840198 0.0000 BFGS: 1571 16:32:06 -147.840198 0.0000 BFGS: 1572 16:32:06 -147.840198 0.0000 BFGS: 1573 16:32:06 -147.840198 0.0000 BFGS: 1574 16:32:06 -147.840198 0.0000 BFGS: 1575 16:32:06 -147.840198 0.0000 BFGS: 1576 16:32:06 -147.840198 0.0000 BFGS: 1577 16:32:06 -147.840198 0.0000 BFGS: 1578 16:32:06 -147.840198 0.0000 BFGS: 1579 16:32:06 -147.840198 0.0000 BFGS: 1580 16:32:06 -147.840198 0.0000 BFGS: 1581 16:32:07 -147.840198 0.0000 BFGS: 1582 16:32:07 -147.840198 0.0000 BFGS: 1583 16:32:07 -147.840198 0.0000 BFGS: 1584 16:32:07 -147.840198 0.0000 BFGS: 1585 16:32:07 -147.840198 0.0000 BFGS: 1586 16:32:07 -147.840198 0.0000 BFGS: 1587 16:32:07 -147.840198 0.0000 BFGS: 1588 16:32:07 -147.840198 0.0000 BFGS: 1589 16:32:07 -147.840198 0.0000 BFGS: 1590 16:32:07 -147.840198 0.0000 BFGS: 1591 16:32:07 -147.840198 0.0000 BFGS: 1592 16:32:07 -147.840198 0.0000 BFGS: 1593 16:32:07 -147.840198 0.0000 BFGS: 1594 16:32:07 -147.840198 0.0000 BFGS: 1595 16:32:07 -147.840198 0.0000 BFGS: 1596 16:32:07 -147.840198 0.0000 BFGS: 1597 16:32:07 -147.840198 0.0000 BFGS: 1598 16:32:07 -147.840198 0.0000 BFGS: 1599 16:32:07 -147.840198 0.0000 BFGS: 1600 16:32:07 -147.840198 0.0000 BFGS: 1601 16:32:07 -147.840198 0.0000 BFGS: 1602 16:32:07 -147.840198 0.0000 BFGS: 1603 16:32:07 -147.840198 0.0000 BFGS: 1604 16:32:07 -147.840198 0.0000 BFGS: 1605 16:32:07 -147.840198 0.0000 BFGS: 1606 16:32:07 -147.840198 0.0000 BFGS: 1607 16:32:07 -147.840198 0.0000 BFGS: 1608 16:32:07 -147.840198 0.0000 BFGS: 1609 16:32:07 -147.840198 0.0000 BFGS: 1610 16:32:07 -147.840198 0.0000 BFGS: 1611 16:32:07 -147.840198 0.0000 BFGS: 1612 16:32:07 -147.840198 0.0000 BFGS: 1613 16:32:07 -147.840198 0.0000 BFGS: 1614 16:32:07 -147.840198 0.0000 BFGS: 1615 16:32:07 -147.840198 0.0000 BFGS: 1616 16:32:07 -147.840198 0.0000 BFGS: 1617 16:32:07 -147.840198 0.0000 BFGS: 1618 16:32:07 -147.840198 0.0000 BFGS: 1619 16:32:07 -147.840198 0.0000 BFGS: 1620 16:32:07 -147.840198 0.0000 BFGS: 1621 16:32:07 -147.840198 0.0000 BFGS: 1622 16:32:07 -147.840198 0.0000 BFGS: 1623 16:32:07 -147.840198 0.0000 BFGS: 1624 16:32:07 -147.840198 0.0000 BFGS: 1625 16:32:07 -147.840198 0.0000 BFGS: 1626 16:32:07 -147.840198 0.0000 BFGS: 1627 16:32:07 -147.840198 0.0000 BFGS: 1628 16:32:07 -147.840198 0.0000 BFGS: 1629 16:32:07 -147.840198 0.0000 BFGS: 1630 16:32:07 -147.840198 0.0000 BFGS: 1631 16:32:07 -147.840198 0.0000 BFGS: 1632 16:32:07 -147.840198 0.0000 BFGS: 1633 16:32:07 -147.840198 0.0000 BFGS: 1634 16:32:07 -147.840198 0.0000 BFGS: 1635 16:32:07 -147.840198 0.0000 BFGS: 1636 16:32:07 -147.840198 0.0000 BFGS: 1637 16:32:07 -147.840198 0.0000 BFGS: 1638 16:32:07 -147.840198 0.0000 BFGS: 1639 16:32:07 -147.840198 0.0000 BFGS: 1640 16:32:07 -147.840198 0.0000 BFGS: 1641 16:32:07 -147.840198 0.0000 BFGS: 1642 16:32:07 -147.840198 0.0000 BFGS: 1643 16:32:08 -147.840198 0.0000 BFGS: 1644 16:32:08 -147.840198 0.0000 BFGS: 1645 16:32:08 -147.840198 0.0000 BFGS: 1646 16:32:08 -147.840198 0.0000 BFGS: 1647 16:32:08 -147.840198 0.0000 BFGS: 1648 16:32:08 -147.840198 0.0000 BFGS: 1649 16:32:08 -147.840198 0.0000 BFGS: 1650 16:32:08 -147.840198 0.0000 BFGS: 1651 16:32:08 -147.840198 0.0000 BFGS: 1652 16:32:08 -147.840198 0.0000 BFGS: 1653 16:32:08 -147.840198 0.0000 BFGS: 1654 16:32:08 -147.840198 0.0000 BFGS: 1655 16:32:08 -147.840198 0.0000 BFGS: 1656 16:32:08 -147.840198 0.0000 BFGS: 1657 16:32:08 -147.840198 0.0000 BFGS: 1658 16:32:08 -147.840198 0.0000 BFGS: 1659 16:32:08 -147.840198 0.0000 BFGS: 1660 16:32:08 -147.840198 0.0000 BFGS: 1661 16:32:08 -147.840198 0.0000 BFGS: 1662 16:32:08 -147.840198 0.0000 BFGS: 1663 16:32:08 -147.840198 0.0000 BFGS: 1664 16:32:08 -147.840198 0.0000 BFGS: 1665 16:32:08 -147.840198 0.0000 BFGS: 1666 16:32:08 -147.840198 0.0000 BFGS: 1667 16:32:08 -147.840198 0.0000 BFGS: 1668 16:32:08 -147.840198 0.0000 BFGS: 1669 16:32:08 -147.840198 0.0000 BFGS: 1670 16:32:08 -147.840198 0.0000 BFGS: 1671 16:32:08 -147.840198 0.0000 BFGS: 1672 16:32:08 -147.840198 0.0000 BFGS: 1673 16:32:08 -147.840198 0.0000 BFGS: 1674 16:32:08 -147.840198 0.0000 BFGS: 1675 16:32:08 -147.840198 0.0000 BFGS: 1676 16:32:08 -147.840198 0.0000 BFGS: 1677 16:32:08 -147.840198 0.0000 BFGS: 1678 16:32:08 -147.840198 0.0000 BFGS: 1679 16:32:08 -147.840198 0.0000 BFGS: 1680 16:32:08 -147.840198 0.0000 BFGS: 1681 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0.0000 BFGS: 1707 16:32:09 -147.840198 0.0000 BFGS: 1708 16:32:09 -147.840198 0.0000 BFGS: 1709 16:32:09 -147.840198 0.0000 BFGS: 1710 16:32:09 -147.840198 0.0000 BFGS: 1711 16:32:09 -147.840198 0.0000 BFGS: 1712 16:32:09 -147.840198 0.0000 BFGS: 1713 16:32:09 -147.840198 0.0000 BFGS: 1714 16:32:09 -147.840198 0.0000 BFGS: 1715 16:32:09 -147.840198 0.0000 BFGS: 1716 16:32:09 -147.840198 0.0000 BFGS: 1717 16:32:09 -147.840198 0.0000 BFGS: 1718 16:32:09 -147.840198 0.0000 BFGS: 1719 16:32:09 -147.840198 0.0000 BFGS: 1720 16:32:09 -147.840198 0.0000 BFGS: 1721 16:32:09 -147.840198 0.0000 BFGS: 1722 16:32:09 -147.840198 0.0000 BFGS: 1723 16:32:09 -147.840198 0.0000 BFGS: 1724 16:32:09 -147.840198 0.0000 BFGS: 1725 16:32:09 -147.840198 0.0000 BFGS: 1726 16:32:09 -147.840198 0.0000 BFGS: 1727 16:32:09 -147.840198 0.0000 BFGS: 1728 16:32:09 -147.840198 0.0000 BFGS: 1729 16:32:09 -147.840198 0.0000 BFGS: 1730 16:32:09 -147.840198 0.0000 BFGS: 1731 16:32:09 -147.840198 0.0000 BFGS: 1732 16:32:09 -147.840198 0.0000 BFGS: 1733 16:32:09 -147.840198 0.0000 BFGS: 1734 16:32:09 -147.840198 0.0000 BFGS: 1735 16:32:09 -147.840198 0.0000 BFGS: 1736 16:32:09 -147.840198 0.0000 BFGS: 1737 16:32:09 -147.840198 0.0000 BFGS: 1738 16:32:09 -147.840198 0.0000 BFGS: 1739 16:32:09 -147.840198 0.0000 BFGS: 1740 16:32:09 -147.840198 0.0000 BFGS: 1741 16:32:09 -147.840198 0.0000 BFGS: 1742 16:32:09 -147.840198 0.0000 BFGS: 1743 16:32:09 -147.840198 0.0000 BFGS: 1744 16:32:09 -147.840198 0.0000 BFGS: 1745 16:32:09 -147.840198 0.0000 BFGS: 1746 16:32:09 -147.840198 0.0000 BFGS: 1747 16:32:09 -147.840198 0.0000 BFGS: 1748 16:32:09 -147.840198 0.0000 BFGS: 1749 16:32:10 -147.840198 0.0000 BFGS: 1750 16:32:10 -147.840198 0.0000 BFGS: 1751 16:32:10 -147.840198 0.0000 BFGS: 1752 16:32:10 -147.840198 0.0000 BFGS: 1753 16:32:10 -147.840198 0.0000 BFGS: 1754 16:32:10 -147.840198 0.0000 BFGS: 1755 16:32:10 -147.840198 0.0000 BFGS: 1756 16:32:10 -147.840198 0.0000 BFGS: 1757 16:32:10 -147.840198 0.0000 BFGS: 1758 16:32:10 -147.840198 0.0000 BFGS: 1759 16:32:10 -147.840198 0.0000 BFGS: 1760 16:32:10 -147.840198 0.0000 BFGS: 1761 16:32:10 -147.840198 0.0000 BFGS: 1762 16:32:10 -147.840198 0.0000 BFGS: 1763 16:32:10 -147.840198 0.0000 BFGS: 1764 16:32:10 -147.840198 0.0000 BFGS: 1765 16:32:10 -147.840198 0.0000 BFGS: 1766 16:32:10 -147.840198 0.0000 BFGS: 1767 16:32:10 -147.840198 0.0000 BFGS: 1768 16:32:10 -147.840198 0.0000 BFGS: 1769 16:32:10 -147.840198 0.0000 BFGS: 1770 16:32:10 -147.840198 0.0000 BFGS: 1771 16:32:10 -147.840198 0.0000 BFGS: 1772 16:32:10 -147.840198 0.0000 BFGS: 1773 16:32:10 -147.840198 0.0000 BFGS: 1774 16:32:10 -147.840198 0.0000 BFGS: 1775 16:32:10 -147.840198 0.0000 BFGS: 1776 16:32:10 -147.840198 0.0000 BFGS: 1777 16:32:10 -147.840198 0.0000 BFGS: 1778 16:32:10 -147.840198 0.0000 BFGS: 1779 16:32:10 -147.840198 0.0000 BFGS: 1780 16:32:10 -147.840198 0.0000 BFGS: 1781 16:32:10 -147.840198 0.0000 BFGS: 1782 16:32:10 -147.840198 0.0000 BFGS: 1783 16:32:10 -147.840198 0.0000 BFGS: 1784 16:32:10 -147.840198 0.0000 BFGS: 1785 16:32:10 -147.840198 0.0000 BFGS: 1786 16:32:10 -147.840198 0.0000 BFGS: 1787 16:32:10 -147.840198 0.0000 BFGS: 1788 16:32:10 -147.840198 0.0000 BFGS: 1789 16:32:10 -147.840198 0.0000 BFGS: 1790 16:32:10 -147.840198 0.0000 BFGS: 1791 16:32:10 -147.840198 0.0000 BFGS: 1792 16:32:11 -147.840198 0.0000 BFGS: 1793 16:32:11 -147.840198 0.0000 BFGS: 1794 16:32:11 -147.840198 0.0000 BFGS: 1795 16:32:11 -147.840198 0.0000 BFGS: 1796 16:32:11 -147.840198 0.0000 BFGS: 1797 16:32:11 -147.840198 0.0000 BFGS: 1798 16:32:11 -147.840198 0.0000 BFGS: 1799 16:32:11 -147.840198 0.0000 BFGS: 1800 16:32:11 -147.840198 0.0000 BFGS: 1801 16:32:11 -147.840198 0.0000 BFGS: 1802 16:32:11 -147.840198 0.0000 BFGS: 1803 16:32:11 -147.840198 0.0000 BFGS: 1804 16:32:11 -147.840198 0.0000 BFGS: 1805 16:32:11 -147.840198 0.0000 BFGS: 1806 16:32:11 -147.840198 0.0000 BFGS: 1807 16:32:11 -147.840198 0.0000 BFGS: 1808 16:32:11 -147.840198 0.0000 BFGS: 1809 16:32:11 -147.840198 0.0000 BFGS: 1810 16:32:11 -147.840198 0.0000 BFGS: 1811 16:32:11 -147.840198 0.0000 BFGS: 1812 16:32:11 -147.840198 0.0000 BFGS: 1813 16:32:11 -147.840198 0.0000 BFGS: 1814 16:32:11 -147.840198 0.0000 BFGS: 1815 16:32:11 -147.840198 0.0000 BFGS: 1816 16:32:11 -147.840198 0.0000 Minimization converged after 1816 steps. Maximum force component: 9.935971628269e-09 eV/Angstrom Maximum stress component: 5.958552168743896e-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 = [[9.27374985e-32 1.74995441e-31 1.14583282e-01] [3.06283920e-32 1.56378905e-31 1.97916615e-01] [1.32115376e-31 4.31903642e-31 9.47916616e-01] [0.00000000e+00 7.07428379e-32 3.64583283e-01] [3.10869938e-31 8.86147128e-31 8.64583283e-01] [1.83537559e-31 3.09034503e-31 4.89583283e-01] [2.92663981e-31 1.28826431e-30 7.39583284e-01] [2.00025121e-31 2.90417966e-31 5.72916617e-01] [0.00000000e+00 2.82971352e-31 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] [0.00000000e+00 1.48932290e-31 3.33333282e-01] [0.00000000e+00 1.86165363e-33 1.66666615e-01] [2.90088613e-31 6.96258458e-31 4.58333283e-01] [0.00000000e+00 1.21007486e-32 8.33332818e-02] [3.38090625e-31 7.14874994e-31 5.41666617e-01] [0.00000000e+00 1.39251692e-30 6.24999951e-01] [1.50563723e-31 1.02018619e-30 7.08333284e-01] [0.00000000e+00 2.15951821e-31 8.33333283e-01] [5.34803017e-31 1.43719660e-30 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([[3.822618442499834, 2.8314142343799453e-18, 3.737775441013049e-18], [-1.911309221249917, 3.3104846801800862, 8.071510163328706e-18], [7.329551282513099e-17, 2.2507513100371007e-16, 74.90771732251119]]) forces = [[ 7.69604766e-27 2.36329465e-26 7.86532955e-09] [ 7.90284789e-27 2.44842057e-26 8.13009716e-09] [ 1.60781787e-27 4.70870530e-27 1.58565561e-09] [ 2.21249275e-27 7.01031983e-27 2.31457725e-09] [-1.33755989e-27 -4.10736560e-27 -1.36698079e-09] [-2.98425799e-27 -9.11464300e-27 -3.03346308e-09] [-6.52995747e-27 -2.00521284e-26 -6.67359010e-09] [-8.52220965e-27 -2.61699165e-26 -8.70966375e-09] [-7.96572871e-27 -2.42448613e-26 -8.08752387e-09] [-9.66985535e-27 -2.99103146e-26 -9.93597163e-09] [-5.67027653e-27 -1.73628420e-26 -5.77856316e-09] [-5.18556431e-27 -1.59114326e-26 -5.29551660e-09] [ 6.09698967e-28 1.87225752e-27 6.23109876e-10] [ 3.60240726e-27 1.08213239e-26 3.62000876e-09] [ 4.68025101e-27 1.43720682e-26 4.78319758e-09] [ 7.02047467e-27 2.15584037e-26 7.17489669e-09] [ 7.28192051e-27 2.25959881e-26 7.50167558e-09] [-1.24283493e-28 -3.81648512e-28 -1.27017226e-10] [ 6.25308461e-27 1.92019100e-26 6.39062716e-09] [ 8.06449916e-27 2.47643837e-26 8.24188549e-09] [ 6.84493484e-27 2.10193577e-26 6.99549569e-09] [-2.32028489e-27 -7.12510774e-27 -2.37132176e-09] [-7.16313131e-27 -2.19964723e-26 -7.32069120e-09] [-6.73216880e-27 -2.06730769e-26 -6.88024926e-09] [ 2.75170116e-27 8.48693656e-27 2.82455481e-09] [ 8.18123277e-27 2.51228481e-26 8.36118676e-09] [-4.28589953e-27 -1.31610976e-26 -4.38017196e-09] [ 8.00619571e-27 2.48262585e-26 8.24393646e-09] [-6.53486592e-27 -2.03081137e-26 -6.74024338e-09] [-7.55945469e-27 -2.32134982e-26 -7.72573208e-09] [-7.84506694e-27 -2.38866810e-26 -7.96831715e-09] [-3.45412054e-27 -1.03536198e-26 -3.46435122e-09] [ 1.31291791e-27 4.03169526e-27 1.34179679e-09] [-8.82153880e-27 -2.73423527e-26 -9.08132293e-09] [-5.85165780e-27 -1.79692125e-26 -5.98037057e-09] [-3.94042301e-27 -1.18592993e-26 -3.96545950e-09] [ 2.62527407e-27 7.82075300e-27 2.62138260e-09] [ 4.03064536e-27 1.21363532e-26 4.05766637e-09] [ 7.16328566e-27 2.22008187e-26 7.37015843e-09] [ 5.97894881e-27 1.83600965e-26 6.11046148e-09] [ 4.80165447e-27 1.47448727e-26 4.90727143e-09] [-7.92740832e-27 -2.43434065e-26 -8.10177921e-09] [-6.56088023e-27 -2.01470857e-26 -6.70519303e-09] [ 5.54692768e-27 1.70334503e-26 5.66893762e-09] [ 8.62192033e-27 2.64761071e-26 8.81156766e-09] [-9.29452599e-28 -2.85415379e-27 -9.49896793e-10] [-1.89063107e-27 -5.80573108e-27 -1.93221730e-09] [ 6.87882395e-27 2.11234241e-26 7.03013022e-09]] stress = [-1.44335174e-12 -1.44335174e-12 -5.95855217e-12 8.80225006e-28 -1.47885479e-27 2.67078942e-28] energy per atom = -3.080004130545879 =============================================== 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