element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP52_156_9a9b8c_9a9b8c 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', 'z49', 'z50', 'z51', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 4 Parameter values for parameter set 0: ['3.7975', '21.249954', '0.79805087', '0.10575923', '0.68270554', '0.22114291', '0.87497173', '0.95191522', '0.33652764', '0.56729968', '0.45191495', '0.53846562', '0.65385804', '0.76923864', '0.076930582', '0.42308802', '0.84615541', '0.19231377', '0.92308586', '0.30770602', '0.64420159', '0.99035653', '0.83655334', '0.72114311', '0.52883833', '0.41345353', '0.29806858', '0.18268241', '0.067297286', '0.96154707', '0.61539136', '0.69231306', '0.50000796', '0.80770397', '0.38462262', '0.15385919', '0.038468951', '0.26924561', '0.91347748', '0.028860691', '0.14422141', '0.25960709', '0.3749892', '0.49037611', '0.60576005', '0.75960864', '0.5769283', '0.73077164', '9.4069655e-06', '0.46155482', '0.11540101', '0.8846164', '0.3461579', '0.23077565'] Parameter values for parameter set 1: ['3.7976', '21.24505', '0.067305997', '0.75963896', '0.64423983', '0.87500885', '0.9903544', '0.52885814', '0.41349468', '0.29809705', '0.18267992', '0.38462009', '0.26922826', '0.49999261', '0.15382827', '0.038465277', '0.61539356', '0.73078694', '0.84616331', '0.96152464', '0.7211481', '0.79807267', '0.02885871', '0.25959463', '0.91347387', '0.33653559', '0.5673062', '0.49035501', '0.14421638', '0.46153143', '0.53845904', '0.30770061', '0.23077818', '0.69230714', '0.11539586', '0.76923235', '0.99999279', '0.88461377', '0.22117042', '0.10577137', '0.68267829', '0.3749868', '0.45191593', '0.95191902', '0.60575167', '0.83653603', '0.42308897', '0.34616002', '0.57691927', '0.65383017', '0.19231372', '0.076922154', '0.80769599', '0.92308704'] Parameter values for parameter set 2: ['3.7975', '21.251903', '0.028835443', '0.1442233', '0.25963258', '0.95189266', '0.3749907', '0.8365298', '0.75958658', '0.52881558', '0.60575735', '0.23077395', '0.3461563', '0.11539961', '0.50000398', '1.1072574e-05', '0.57693056', '0.73076864', '0.80770887', '0.92308404', '0.64419963', '0.72114328', '0.49037287', '0.10576038', '0.8749913', '0.41343287', '0.99039798', '0.29806902', '0.22112383', '0.96155298', '0.3846178', '0.46155187', '0.84615665', '0.61539267', '0.69231242', '0.19230805', '0.076931316', '0.26924565', '0.79809473', '0.067298222', '0.18268497', '0.33652954', '0.45193867', '0.56732212', '0.68270755', '0.9134545', '0.65385822', '0.53846793', '0.76924418', '0.038466285', '0.42308984', '0.88461924', '0.15385734', '0.30770509'] Parameter values for parameter set 3: ['3.7975', '21.251534', '0.028835668', '0.14422163', '0.25963231', '0.95189324', '0.37499268', '0.79806851', '0.72112098', '0.52881677', '0.60575738', '0.23077476', '0.34615571', '0.11540095', '0.50000282', '1.0358196e-05', '0.57693163', '0.69230339', '0.76924783', '0.92308362', '0.49037518', '0.7596329', '0.10575893', '0.87501533', '0.41343502', '0.64422107', '0.99039918', '0.29806933', '0.22112218', '0.84615939', '0.96155162', '0.38461646', '0.46155047', '0.61539642', '0.73077736', '0.19230859', '0.076931313', '0.26924619', '0.83650718', '0.067297487', '0.18268336', '0.33653072', '0.45194166', '0.56732297', '0.68268243', '0.91345333', '0.65385711', '0.5384672', '0.038465706', '0.8077005', '0.42308835', '0.88462115', '0.1538586', '0.30770507'] 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', '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', 'Zn', 'Zn'] representative atom coordinates = [[0.33333333 0.66666667 0.79805087] [0.33333333 0.66666667 0.10575923] [0.33333333 0.66666667 0.68270554] [0.33333333 0.66666667 0.22114291] [0.33333333 0.66666667 0.87497173] [0.33333333 0.66666667 0.95191522] [0.33333333 0.66666667 0.33652764] [0.33333333 0.66666667 0.56729968] [0.33333333 0.66666667 0.45191495] [0. 0. 0.64420159] [0. 0. 0.99035653] [0. 0. 0.83655334] [0. 0. 0.72114311] [0. 0. 0.52883833] [0. 0. 0.41345353] [0. 0. 0.29806858] [0. 0. 0.18268241] [0. 0. 0.06729729] [0.66666667 0.33333333 0.91347748] [0.66666667 0.33333333 0.02886069] [0.66666667 0.33333333 0.14422141] [0.66666667 0.33333333 0.25960709] [0.66666667 0.33333333 0.3749892 ] [0.66666667 0.33333333 0.49037611] [0.66666667 0.33333333 0.60576005] [0.66666667 0.33333333 0.75960864] [0.33333333 0.66666667 0.53846562] [0.33333333 0.66666667 0.65385804] [0.33333333 0.66666667 0.76923864] [0.33333333 0.66666667 0.07693058] [0.33333333 0.66666667 0.42308802] [0.33333333 0.66666667 0.84615541] [0.33333333 0.66666667 0.19231377] [0.33333333 0.66666667 0.92308586] [0.33333333 0.66666667 0.30770602] [0. 0. 0.96154707] [0. 0. 0.61539136] [0. 0. 0.69231306] [0. 0. 0.50000796] [0. 0. 0.80770397] [0. 0. 0.38462262] [0. 0. 0.15385919] [0. 0. 0.03846895] [0. 0. 0.26924561] [0.66666667 0.33333333 0.5769283 ] [0.66666667 0.33333333 0.73077164] [0.66666667 0.33333333 0. ] [0.66666667 0.33333333 0.46155482] [0.66666667 0.33333333 0.11540101] [0.66666667 0.33333333 0.8846164 ] [0.66666667 0.33333333 0.3461579 ] [0.66666667 0.33333333 0.23077565]] spacegroup = 156 cell = [[3.7975, 0, 0], [-1.89875, 3.2887314708714, 0], [0, 0, 80.6967]] ========================================= Step Time Energy fmax BFGS: 0 11:46:33 -160.064558 0.204342 BFGS: 1 11:46:33 -160.066432 0.202858 BFGS: 2 11:46:33 -160.091086 0.174403 BFGS: 3 11:46:33 -160.108224 0.186621 BFGS: 4 11:46:33 -160.122341 0.224414 BFGS: 5 11:46:33 -160.134831 0.226971 BFGS: 6 11:46:33 -160.145659 0.198477 BFGS: 7 11:46:33 -160.154003 0.138548 BFGS: 8 11:46:33 -160.157842 0.089237 BFGS: 9 11:46:33 -160.158796 0.067778 BFGS: 10 11:46:33 -160.159584 0.051422 BFGS: 11 11:46:33 -160.159844 0.043986 BFGS: 12 11:46:33 -160.160045 0.022165 BFGS: 13 11:46:33 -160.160116 0.011039 BFGS: 14 11:46:33 -160.160137 0.009499 BFGS: 15 11:46:33 -160.160144 0.007011 BFGS: 16 11:46:33 -160.160152 0.003648 BFGS: 17 11:46:34 -160.160157 0.004282 BFGS: 18 11:46:34 -160.160160 0.003434 BFGS: 19 11:46:34 -160.160161 0.002502 BFGS: 20 11:46:34 -160.160162 0.002618 BFGS: 21 11:46:34 -160.160163 0.002777 BFGS: 22 11:46:34 -160.160164 0.002928 BFGS: 23 11:46:34 -160.160165 0.003039 BFGS: 24 11:46:34 -160.160167 0.003088 BFGS: 25 11:46:34 -160.160170 0.002765 BFGS: 26 11:46:34 -160.160172 0.002830 BFGS: 27 11:46:34 -160.160174 0.003263 BFGS: 28 11:46:34 -160.160177 0.003220 BFGS: 29 11:46:34 -160.160181 0.003924 BFGS: 30 11:46:34 -160.160186 0.003896 BFGS: 31 11:46:34 -160.160190 0.003773 BFGS: 32 11:46:34 -160.160194 0.002990 BFGS: 33 11:46:34 -160.160196 0.002735 BFGS: 34 11:46:34 -160.160199 0.003203 BFGS: 35 11:46:34 -160.160202 0.004437 BFGS: 36 11:46:34 -160.160205 0.004524 BFGS: 37 11:46:34 -160.160209 0.002987 BFGS: 38 11:46:34 -160.160211 0.001814 BFGS: 39 11:46:34 -160.160212 0.001624 BFGS: 40 11:46:34 -160.160213 0.001440 BFGS: 41 11:46:34 -160.160214 0.001318 BFGS: 42 11:46:34 -160.160214 0.001020 BFGS: 43 11:46:34 -160.160215 0.000664 BFGS: 44 11:46:34 -160.160215 0.000579 BFGS: 45 11:46:34 -160.160215 0.000374 BFGS: 46 11:46:34 -160.160215 0.000318 BFGS: 47 11:46:34 -160.160215 0.000313 BFGS: 48 11:46:34 -160.160215 0.000306 BFGS: 49 11:46:34 -160.160215 0.000242 BFGS: 50 11:46:34 -160.160215 0.000164 BFGS: 51 11:46:34 -160.160215 0.000139 BFGS: 52 11:46:34 -160.160215 0.000130 BFGS: 53 11:46:34 -160.160215 0.000112 BFGS: 54 11:46:34 -160.160215 0.000132 BFGS: 55 11:46:34 -160.160215 0.000129 BFGS: 56 11:46:34 -160.160215 0.000110 BFGS: 57 11:46:34 -160.160215 0.000089 BFGS: 58 11:46:34 -160.160215 0.000103 BFGS: 59 11:46:34 -160.160215 0.000122 BFGS: 60 11:46:34 -160.160215 0.000101 BFGS: 61 11:46:34 -160.160215 0.000057 BFGS: 62 11:46:34 -160.160215 0.000043 BFGS: 63 11:46:34 -160.160215 0.000044 BFGS: 64 11:46:34 -160.160215 0.000046 BFGS: 65 11:46:34 -160.160215 0.000042 BFGS: 66 11:46:34 -160.160215 0.000031 BFGS: 67 11:46:34 -160.160215 0.000030 BFGS: 68 11:46:34 -160.160215 0.000030 BFGS: 69 11:46:34 -160.160215 0.000028 BFGS: 70 11:46:35 -160.160215 0.000030 BFGS: 71 11:46:35 -160.160215 0.000031 BFGS: 72 11:46:35 -160.160215 0.000023 BFGS: 73 11:46:35 -160.160215 0.000020 BFGS: 74 11:46:35 -160.160215 0.000019 BFGS: 75 11:46:35 -160.160215 0.000024 BFGS: 76 11:46:35 -160.160215 0.000035 BFGS: 77 11:46:35 -160.160215 0.000034 BFGS: 78 11:46:35 -160.160215 0.000020 BFGS: 79 11:46:35 -160.160215 0.000010 BFGS: 80 11:46:35 -160.160215 0.000008 BFGS: 81 11:46:35 -160.160215 0.000008 BFGS: 82 11:46:35 -160.160215 0.000015 BFGS: 83 11:46:35 -160.160215 0.000023 BFGS: 84 11:46:35 -160.160215 0.000030 BFGS: 85 11:46:35 -160.160215 0.000031 BFGS: 86 11:46:35 -160.160215 0.000020 BFGS: 87 11:46:35 -160.160215 0.000009 BFGS: 88 11:46:35 -160.160215 0.000004 BFGS: 89 11:46:35 -160.160215 0.000002 BFGS: 90 11:46:35 -160.160215 0.000002 BFGS: 91 11:46:35 -160.160215 0.000002 BFGS: 92 11:46:35 -160.160215 0.000004 BFGS: 93 11:46:35 -160.160215 0.000005 BFGS: 94 11:46:35 -160.160215 0.000006 BFGS: 95 11:46:35 -160.160215 0.000006 BFGS: 96 11:46:35 -160.160215 0.000006 BFGS: 97 11:46:35 -160.160215 0.000006 BFGS: 98 11:46:35 -160.160215 0.000010 BFGS: 99 11:46:35 -160.160215 0.000014 BFGS: 100 11:46:35 -160.160215 0.000015 BFGS: 101 11:46:35 -160.160215 0.000012 BFGS: 102 11:46:35 -160.160215 0.000005 BFGS: 103 11:46:35 -160.160215 0.000003 BFGS: 104 11:46:35 -160.160215 0.000002 BFGS: 105 11:46:35 -160.160215 0.000002 BFGS: 106 11:46:35 -160.160215 0.000001 BFGS: 107 11:46:35 -160.160215 0.000001 BFGS: 108 11:46:35 -160.160215 0.000000 BFGS: 109 11:46:35 -160.160215 0.000000 BFGS: 110 11:46:35 -160.160215 0.000000 BFGS: 111 11:46:35 -160.160215 0.000000 BFGS: 112 11:46:35 -160.160215 0.000000 BFGS: 113 11:46:35 -160.160215 0.000000 BFGS: 114 11:46:36 -160.160215 0.000000 BFGS: 115 11:46:36 -160.160215 0.000000 BFGS: 116 11:46:36 -160.160215 0.000000 BFGS: 117 11:46:36 -160.160215 0.000000 BFGS: 118 11:46:36 -160.160215 0.000000 BFGS: 119 11:46:36 -160.160215 0.000000 BFGS: 120 11:46:36 -160.160215 0.000000 BFGS: 121 11:46:36 -160.160215 0.000000 BFGS: 122 11:46:36 -160.160215 0.000000 BFGS: 123 11:46:36 -160.160215 0.000000 BFGS: 124 11:46:36 -160.160215 0.000000 BFGS: 125 11:46:36 -160.160215 0.000000 BFGS: 126 11:46:36 -160.160215 0.000000 BFGS: 127 11:46:36 -160.160215 0.000000 BFGS: 128 11:46:36 -160.160215 0.000000 BFGS: 129 11:46:36 -160.160215 0.000000 BFGS: 130 11:46:36 -160.160215 0.000000 BFGS: 131 11:46:36 -160.160215 0.000000 BFGS: 132 11:46:36 -160.160215 0.000000 BFGS: 133 11:46:36 -160.160215 0.000000 BFGS: 134 11:46:36 -160.160215 0.000000 BFGS: 135 11:46:36 -160.160215 0.000000 BFGS: 136 11:46:36 -160.160215 0.000000 BFGS: 137 11:46:36 -160.160215 0.000000 BFGS: 138 11:46:36 -160.160215 0.000000 BFGS: 139 11:46:36 -160.160215 0.000000 BFGS: 140 11:46:36 -160.160215 0.000000 Minimization converged after 140 steps. Maximum force component: 9.582421814369192e-09 eV/Angstrom Maximum stress component: 1.2576169834933268e-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', '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', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 7.98076743e-01] [3.33333330e-01 6.66666670e-01 1.05769050e-01] [3.33333330e-01 6.66666670e-01 6.82692127e-01] [3.33333330e-01 6.66666670e-01 2.21153666e-01] [3.33333330e-01 6.66666670e-01 8.74999820e-01] [3.33333330e-01 6.66666670e-01 9.51922897e-01] [3.33333330e-01 6.66666670e-01 3.36538281e-01] [3.33333330e-01 6.66666670e-01 5.67307512e-01] [3.33333330e-01 6.66666670e-01 4.51922897e-01] [9.99999997e-01 3.33333328e-09 6.44230589e-01] [9.99999997e-01 3.33333328e-09 9.90384435e-01] [9.99999997e-01 3.33333328e-09 8.36538281e-01] [9.99999997e-01 3.33333328e-09 7.21153666e-01] [9.99999997e-01 3.33333328e-09 5.28845973e-01] [9.99999997e-01 3.33333328e-09 4.13461358e-01] [9.99999997e-01 3.33333328e-09 2.98076743e-01] [9.99999997e-01 3.33333328e-09 1.82692127e-01] [9.99999997e-01 3.33333328e-09 6.73075119e-02] [6.66666663e-01 3.33333337e-01 9.13461358e-01] [6.66666663e-01 3.33333337e-01 2.88459735e-02] [6.66666663e-01 3.33333337e-01 1.44230589e-01] [6.66666663e-01 3.33333337e-01 2.59615204e-01] [6.66666663e-01 3.33333337e-01 3.74999820e-01] [6.66666663e-01 3.33333337e-01 4.90384435e-01] [6.66666663e-01 3.33333337e-01 6.05769050e-01] [6.66666663e-01 3.33333337e-01 7.59615204e-01] [3.33333330e-01 6.66666670e-01 5.38461358e-01] [3.33333330e-01 6.66666670e-01 6.53845973e-01] [3.33333330e-01 6.66666670e-01 7.69230589e-01] [3.33333330e-01 6.66666670e-01 7.69228965e-02] [3.33333330e-01 6.66666670e-01 4.23076743e-01] [3.33333330e-01 6.66666670e-01 8.46153666e-01] [3.33333330e-01 6.66666670e-01 1.92307512e-01] [3.33333330e-01 6.66666670e-01 9.23076743e-01] [3.33333330e-01 6.66666670e-01 3.07692127e-01] [9.99999997e-01 3.33333328e-09 9.61538281e-01] [9.99999997e-01 3.33333328e-09 6.15384435e-01] [9.99999997e-01 3.33333328e-09 6.92307512e-01] [9.99999997e-01 3.33333328e-09 4.99999820e-01] [9.99999997e-01 3.33333328e-09 8.07692127e-01] [9.99999997e-01 3.33333328e-09 3.84615204e-01] [9.99999997e-01 3.33333328e-09 1.53845973e-01] [9.99999997e-01 3.33333328e-09 3.84613581e-02] [9.99999997e-01 3.33333328e-09 2.69230589e-01] [6.66666663e-01 3.33333337e-01 5.76922897e-01] [6.66666663e-01 3.33333337e-01 7.30769050e-01] [6.66666663e-01 3.33333337e-01 9.99999820e-01] [6.66666663e-01 3.33333337e-01 4.61538281e-01] [6.66666663e-01 3.33333337e-01 1.15384435e-01] [6.66666663e-01 3.33333337e-01 8.84615204e-01] [6.66666663e-01 3.33333337e-01 3.46153666e-01] [6.66666663e-01 3.33333337e-01 2.30769050e-01]] cellpar = Cell([[3.8226184425164536, -2.1424266673673763e-18, -1.111889698678787e-24], [-1.9113092212582268, 3.3104846801941554, -2.223779397357573e-24], [-2.360452554514274e-23, -6.814039588790789e-23, 81.15002710115655]]) forces = [[ 2.34323647e-33 6.76434104e-33 -8.05581552e-09] [ 6.16835763e-34 1.78065147e-33 -2.12062042e-09] [ 1.98779586e-33 5.73827236e-33 -6.83384579e-09] [ 2.06605046e-33 5.96417395e-33 -7.10287739e-09] [-2.17094391e-34 -6.26697527e-34 7.46349073e-10] [-1.08346698e-33 -3.12769976e-33 3.72485245e-09] [-2.84490956e-34 -8.21254649e-34 9.78051803e-10] [-6.42929400e-35 -1.85597731e-34 2.21032777e-10] [-1.80299110e-33 -5.20478698e-33 6.19850529e-09] [-2.38840868e-34 -6.89474197e-34 8.21111311e-10] [ 1.05055155e-33 3.03268109e-33 -3.61169244e-09] [-8.46079886e-34 -2.44242225e-33 2.90873907e-09] [ 9.19946544e-32 -1.15279799e-31 7.70146855e-09] [-4.08635253e-34 -1.17962837e-33 1.40484763e-09] [ 2.20587215e-33 6.36780440e-33 -7.58357055e-09] [-1.07114205e-33 -3.09212075e-33 3.68248055e-09] [-1.98500867e-33 -5.73022646e-33 6.82426374e-09] [-4.02134423e-30 3.48011479e-30 2.26409984e-09] [ 4.17068635e-34 1.20397344e-33 -1.43384077e-09] [-5.70629180e-34 -1.64726455e-33 1.96176675e-09] [ 5.86692954e-34 1.69363667e-33 -2.01699242e-09] [ 3.93964562e-34 1.13727773e-33 -1.35441125e-09] [-5.03047370e-31 4.33919284e-31 1.58715139e-09] [ 7.04941663e-34 2.03499129e-33 -2.42351980e-09] [ 1.66714101e-34 4.81262154e-34 -5.73146609e-10] [-9.67538711e-34 -2.79304368e-33 3.32630251e-09] [-3.50992532e-34 -1.01322816e-33 1.20667765e-09] [ 2.34840953e-33 6.77927437e-33 -8.07359998e-09] [ 1.64989067e-33 4.76282412e-33 -5.67216116e-09] [ 7.55508370e-34 2.18096480e-33 -2.59736314e-09] [-4.40857240e-34 -1.27264523e-33 1.51562364e-09] [-9.39533241e-34 -2.71219885e-33 3.23002247e-09] [-4.02020148e-30 3.48341362e-30 -1.66455719e-09] [ 2.14525300e-34 6.19281199e-34 -7.37516791e-10] [-4.54253674e-36 -1.31131740e-35 1.56167926e-11] [-4.02057081e-30 3.48234747e-30 -3.94849958e-10] [-2.22965769e-34 -6.43646733e-34 7.66534287e-10] [-1.88914980e-34 -5.45350573e-34 6.49471039e-10] [ 8.66677161e-34 2.50188146e-33 -2.97955047e-09] [ 5.23091045e-34 1.51003378e-33 -1.79833534e-09] [ 1.10809249e-33 3.19878749e-33 -3.80951252e-09] [-2.21836689e-33 -6.40387360e-33 7.62652623e-09] [-3.28949334e-34 -9.49594932e-34 1.13089531e-09] [-6.09937397e-34 -1.76073760e-33 2.09690452e-09] [-9.25745737e-34 -2.67239775e-33 3.18262239e-09] [ 1.29185151e-32 -8.04620823e-33 9.58242181e-09] [-2.02581470e-34 -5.84802330e-34 6.96455081e-10] [-2.22184376e-34 -6.41391046e-34 7.63847936e-10] [ 5.65311000e-34 1.63191229e-33 -1.94348337e-09] [ 6.78589263e-34 1.95891847e-33 -2.33292285e-09] [-1.03309822e-33 -2.98229767e-33 3.55168962e-09] [-4.01915794e-30 3.48642607e-30 -5.25214541e-09]] stress = [ 1.25761698e-11 1.25761698e-11 1.06031562e-11 2.40033044e-30 8.31498857e-31 -1.11996094e-27] energy per atom = -3.080004130545908 =============================================== ==== 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', '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', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.067306 ] [0. 0. 0.75963896] [0. 0. 0.64423983] [0. 0. 0.87500885] [0. 0. 0.9903544 ] [0. 0. 0.52885814] [0. 0. 0.41349468] [0. 0. 0.29809705] [0. 0. 0.18267992] [0.33333333 0.66666667 0.7211481 ] [0.33333333 0.66666667 0.79807267] [0.33333333 0.66666667 0.02885871] [0.33333333 0.66666667 0.25959463] [0.33333333 0.66666667 0.91347387] [0.33333333 0.66666667 0.33653559] [0.33333333 0.66666667 0.5673062 ] [0.33333333 0.66666667 0.49035501] [0.33333333 0.66666667 0.14421638] [0.66666667 0.33333333 0.22117042] [0.66666667 0.33333333 0.10577137] [0.66666667 0.33333333 0.68267829] [0.66666667 0.33333333 0.3749868 ] [0.66666667 0.33333333 0.45191593] [0.66666667 0.33333333 0.95191902] [0.66666667 0.33333333 0.60575167] [0.66666667 0.33333333 0.83653603] [0. 0. 0.38462009] [0. 0. 0.26922826] [0. 0. 0.49999261] [0. 0. 0.15382827] [0. 0. 0.03846528] [0. 0. 0.61539356] [0. 0. 0.73078694] [0. 0. 0.84616331] [0. 0. 0.96152464] [0.33333333 0.66666667 0.46153143] [0.33333333 0.66666667 0.53845904] [0.33333333 0.66666667 0.30770061] [0.33333333 0.66666667 0.23077818] [0.33333333 0.66666667 0.69230714] [0.33333333 0.66666667 0.11539586] [0.33333333 0.66666667 0.76923235] [0.33333333 0.66666667 0.99999279] [0.33333333 0.66666667 0.88461377] [0.66666667 0.33333333 0.42308897] [0.66666667 0.33333333 0.34616002] [0.66666667 0.33333333 0.57691927] [0.66666667 0.33333333 0.65383017] [0.66666667 0.33333333 0.19231372] [0.66666667 0.33333333 0.07692215] [0.66666667 0.33333333 0.80769599] [0.66666667 0.33333333 0.92308704]] spacegroup = 156 cell = [[3.7976, 0, 0], [-1.8988, 3.2888180734118, 0], [0, 0, 80.6802]] ========================================= Step Time Energy fmax BFGS: 0 11:46:40 -160.062828 0.210017 BFGS: 1 11:46:40 -160.064829 0.206161 BFGS: 2 11:46:40 -160.087045 0.198381 BFGS: 3 11:46:40 -160.101919 0.262994 BFGS: 4 11:46:40 -160.116814 0.292709 BFGS: 5 11:46:40 -160.131797 0.272518 BFGS: 6 11:46:40 -160.145130 0.213601 BFGS: 7 11:46:40 -160.154506 0.121025 BFGS: 8 11:46:40 -160.157441 0.072167 BFGS: 9 11:46:40 -160.158250 0.051866 BFGS: 10 11:46:40 -160.159360 0.043478 BFGS: 11 11:46:40 -160.159794 0.036880 BFGS: 12 11:46:40 -160.160045 0.019122 BFGS: 13 11:46:40 -160.160111 0.011950 BFGS: 14 11:46:40 -160.160132 0.008578 BFGS: 15 11:46:40 -160.160144 0.005948 BFGS: 16 11:46:40 -160.160158 0.006946 BFGS: 17 11:46:40 -160.160170 0.007841 BFGS: 18 11:46:40 -160.160177 0.005503 BFGS: 19 11:46:40 -160.160180 0.003078 BFGS: 20 11:46:40 -160.160182 0.002763 BFGS: 21 11:46:40 -160.160184 0.002161 BFGS: 22 11:46:40 -160.160185 0.002548 BFGS: 23 11:46:40 -160.160186 0.002182 BFGS: 24 11:46:40 -160.160187 0.002242 BFGS: 25 11:46:40 -160.160188 0.002137 BFGS: 26 11:46:41 -160.160188 0.001971 BFGS: 27 11:46:41 -160.160188 0.001775 BFGS: 28 11:46:41 -160.160189 0.002184 BFGS: 29 11:46:41 -160.160190 0.002825 BFGS: 30 11:46:41 -160.160192 0.002849 BFGS: 31 11:46:41 -160.160193 0.002840 BFGS: 32 11:46:41 -160.160195 0.002802 BFGS: 33 11:46:41 -160.160197 0.003835 BFGS: 34 11:46:41 -160.160200 0.004277 BFGS: 35 11:46:41 -160.160204 0.003641 BFGS: 36 11:46:41 -160.160207 0.002685 BFGS: 37 11:46:41 -160.160209 0.002091 BFGS: 38 11:46:41 -160.160210 0.002054 BFGS: 39 11:46:41 -160.160211 0.001976 BFGS: 40 11:46:41 -160.160212 0.001630 BFGS: 41 11:46:41 -160.160212 0.001755 BFGS: 42 11:46:41 -160.160213 0.001572 BFGS: 43 11:46:41 -160.160213 0.001152 BFGS: 44 11:46:41 -160.160213 0.000855 BFGS: 45 11:46:41 -160.160214 0.001131 BFGS: 46 11:46:41 -160.160214 0.001210 BFGS: 47 11:46:41 -160.160214 0.000987 BFGS: 48 11:46:41 -160.160214 0.000674 BFGS: 49 11:46:41 -160.160215 0.000510 BFGS: 50 11:46:41 -160.160215 0.000464 BFGS: 51 11:46:41 -160.160215 0.000409 BFGS: 52 11:46:41 -160.160215 0.000348 BFGS: 53 11:46:41 -160.160215 0.000234 BFGS: 54 11:46:41 -160.160215 0.000204 BFGS: 55 11:46:41 -160.160215 0.000172 BFGS: 56 11:46:41 -160.160215 0.000105 BFGS: 57 11:46:41 -160.160215 0.000114 BFGS: 58 11:46:41 -160.160215 0.000143 BFGS: 59 11:46:41 -160.160215 0.000133 BFGS: 60 11:46:41 -160.160215 0.000093 BFGS: 61 11:46:41 -160.160215 0.000084 BFGS: 62 11:46:41 -160.160215 0.000110 BFGS: 63 11:46:41 -160.160215 0.000126 BFGS: 64 11:46:41 -160.160215 0.000136 BFGS: 65 11:46:41 -160.160215 0.000152 BFGS: 66 11:46:41 -160.160215 0.000122 BFGS: 67 11:46:41 -160.160215 0.000085 BFGS: 68 11:46:41 -160.160215 0.000059 BFGS: 69 11:46:41 -160.160215 0.000046 BFGS: 70 11:46:41 -160.160215 0.000058 BFGS: 71 11:46:41 -160.160215 0.000073 BFGS: 72 11:46:41 -160.160215 0.000076 BFGS: 73 11:46:41 -160.160215 0.000062 BFGS: 74 11:46:41 -160.160215 0.000039 BFGS: 75 11:46:41 -160.160215 0.000021 BFGS: 76 11:46:41 -160.160215 0.000015 BFGS: 77 11:46:41 -160.160215 0.000016 BFGS: 78 11:46:41 -160.160215 0.000021 BFGS: 79 11:46:41 -160.160215 0.000032 BFGS: 80 11:46:41 -160.160215 0.000038 BFGS: 81 11:46:41 -160.160215 0.000032 BFGS: 82 11:46:41 -160.160215 0.000023 BFGS: 83 11:46:41 -160.160215 0.000023 BFGS: 84 11:46:41 -160.160215 0.000021 BFGS: 85 11:46:41 -160.160215 0.000015 BFGS: 86 11:46:41 -160.160215 0.000009 BFGS: 87 11:46:41 -160.160215 0.000004 BFGS: 88 11:46:41 -160.160215 0.000003 BFGS: 89 11:46:41 -160.160215 0.000003 BFGS: 90 11:46:41 -160.160215 0.000002 BFGS: 91 11:46:41 -160.160215 0.000001 BFGS: 92 11:46:41 -160.160215 0.000001 BFGS: 93 11:46:41 -160.160215 0.000001 BFGS: 94 11:46:41 -160.160215 0.000001 BFGS: 95 11:46:41 -160.160215 0.000001 BFGS: 96 11:46:41 -160.160215 0.000001 BFGS: 97 11:46:41 -160.160215 0.000002 BFGS: 98 11:46:41 -160.160215 0.000003 BFGS: 99 11:46:41 -160.160215 0.000002 BFGS: 100 11:46:41 -160.160215 0.000002 BFGS: 101 11:46:42 -160.160215 0.000003 BFGS: 102 11:46:42 -160.160215 0.000004 BFGS: 103 11:46:42 -160.160215 0.000004 BFGS: 104 11:46:42 -160.160215 0.000003 BFGS: 105 11:46:42 -160.160215 0.000002 BFGS: 106 11:46:42 -160.160215 0.000003 BFGS: 107 11:46:42 -160.160215 0.000003 BFGS: 108 11:46:42 -160.160215 0.000003 BFGS: 109 11:46:42 -160.160215 0.000002 BFGS: 110 11:46:42 -160.160215 0.000001 BFGS: 111 11:46:42 -160.160215 0.000001 BFGS: 112 11:46:42 -160.160215 0.000001 BFGS: 113 11:46:42 -160.160215 0.000001 BFGS: 114 11:46:42 -160.160215 0.000000 BFGS: 115 11:46:42 -160.160215 0.000000 BFGS: 116 11:46:42 -160.160215 0.000000 BFGS: 117 11:46:42 -160.160215 0.000000 BFGS: 118 11:46:42 -160.160215 0.000000 BFGS: 119 11:46:42 -160.160215 0.000000 BFGS: 120 11:46:42 -160.160215 0.000000 BFGS: 121 11:46:42 -160.160215 0.000000 BFGS: 122 11:46:42 -160.160215 0.000000 BFGS: 123 11:46:42 -160.160215 0.000000 BFGS: 124 11:46:42 -160.160215 0.000000 BFGS: 125 11:46:42 -160.160215 0.000000 BFGS: 126 11:46:42 -160.160215 0.000000 BFGS: 127 11:46:42 -160.160215 0.000000 BFGS: 128 11:46:42 -160.160215 0.000000 BFGS: 129 11:46:42 -160.160215 0.000000 BFGS: 130 11:46:42 -160.160215 0.000000 BFGS: 131 11:46:42 -160.160215 0.000000 BFGS: 132 11:46:42 -160.160215 0.000000 BFGS: 133 11:46:42 -160.160215 0.000000 BFGS: 134 11:46:42 -160.160215 0.000000 BFGS: 135 11:46:42 -160.160215 0.000000 BFGS: 136 11:46:42 -160.160215 0.000000 BFGS: 137 11:46:42 -160.160215 0.000000 BFGS: 138 11:46:42 -160.160215 0.000000 BFGS: 139 11:46:42 -160.160215 0.000000 BFGS: 140 11:46:42 -160.160215 0.000000 BFGS: 141 11:46:42 -160.160215 0.000000 BFGS: 142 11:46:42 -160.160215 0.000000 BFGS: 143 11:46:42 -160.160215 0.000000 BFGS: 144 11:46:42 -160.160215 0.000000 BFGS: 145 11:46:42 -160.160215 0.000000 BFGS: 146 11:46:42 -160.160215 0.000000 BFGS: 147 11:46:42 -160.160215 0.000000 BFGS: 148 11:46:42 -160.160215 0.000000 BFGS: 149 11:46:42 -160.160215 0.000000 Minimization converged after 149 steps. Maximum force component: 9.356840675477011e-09 eV/Angstrom Maximum stress component: 1.255925508534611e-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', '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', 'Zn', 'Zn'] basis = [[1.71537254e-34 1.16353352e-34 6.73076919e-02] [1.95768209e-33 1.39624022e-33 7.59615384e-01] [5.89001358e-34 0.00000000e+00 6.44230769e-01] [2.45788959e-33 2.09436033e-33 8.75000000e-01] [1.17076812e-33 9.30826815e-34 9.90384615e-01] [2.03924136e-33 1.86165363e-33 5.28846153e-01] [3.77868595e-34 0.00000000e+00 4.13461538e-01] [7.92899523e-34 9.30826815e-34 2.98076923e-01] [2.46206648e-34 2.90883380e-34 1.82692307e-01] [3.33333333e-01 6.66666667e-01 7.21153846e-01] [3.33333333e-01 6.66666667e-01 7.98076923e-01] [3.33333333e-01 6.66666667e-01 2.88461534e-02] [3.33333333e-01 6.66666667e-01 2.59615384e-01] [3.33333333e-01 6.66666667e-01 9.13461538e-01] [3.33333333e-01 6.66666667e-01 3.36538461e-01] [3.33333333e-01 6.66666667e-01 5.67307692e-01] [3.33333333e-01 6.66666667e-01 4.90384615e-01] [3.33333333e-01 6.66666667e-01 1.44230769e-01] [6.66666667e-01 3.33333333e-01 2.21153846e-01] [6.66666667e-01 3.33333333e-01 1.05769230e-01] [6.66666667e-01 3.33333333e-01 6.82692307e-01] [6.66666667e-01 3.33333333e-01 3.75000000e-01] [6.66666667e-01 3.33333333e-01 4.51923077e-01] [6.66666667e-01 3.33333333e-01 9.51923077e-01] [6.66666667e-01 3.33333333e-01 6.05769230e-01] [6.66666667e-01 3.33333333e-01 8.36538461e-01] [1.72734364e-33 2.09436033e-33 3.84615384e-01] [6.10575298e-34 4.65413408e-34 2.69230769e-01] [1.51565128e-33 8.14473463e-34 5.00000000e-01] [1.13360578e-34 0.00000000e+00 1.53846153e-01] [9.18403559e-35 1.01809183e-34 3.84615380e-02] [3.83854142e-34 4.65413408e-34 6.15384615e-01] [8.96032729e-34 2.09436033e-33 7.30769230e-01] [4.05565973e-33 4.88684078e-33 8.46153846e-01] [1.82212305e-33 1.62894693e-33 9.61538461e-01] [3.33333333e-01 6.66666667e-01 4.61538461e-01] [3.33333333e-01 6.66666667e-01 5.38461538e-01] [3.33333333e-01 6.66666667e-01 3.07692307e-01] [3.33333333e-01 6.66666667e-01 2.30769230e-01] [3.33333333e-01 6.66666667e-01 6.92307692e-01] [3.33333333e-01 6.66666667e-01 1.15384615e-01] [3.33333333e-01 6.66666667e-01 7.69230769e-01] [3.33333333e-01 6.66666667e-01 1.00000000e+00] [3.33333333e-01 6.66666667e-01 8.84615384e-01] [6.66666667e-01 3.33333333e-01 4.23076923e-01] [6.66666667e-01 3.33333333e-01 3.46153846e-01] [6.66666667e-01 3.33333333e-01 5.76923077e-01] [6.66666667e-01 3.33333333e-01 6.53846153e-01] [6.66666667e-01 3.33333333e-01 1.92307692e-01] [6.66666667e-01 3.33333333e-01 7.69230765e-02] [6.66666667e-01 3.33333333e-01 8.07692307e-01] [6.66666667e-01 3.33333333e-01 9.23076923e-01]] cellpar = Cell([[3.822618442459663, -6.121170176420173e-18, -9.445281462709176e-20], [-1.9113092212298315, 3.3104846801449717, -1.889056292541835e-19], [-2.005157934116232e-18, -5.7883923651486214e-18, 81.15002709987985]]) forces = [[-1.11287536e-28 -3.21486139e-28 4.50705605e-09] [ 1.22708151e-28 3.61772287e-28 -5.04743739e-09] [ 1.98075426e-28 5.71794503e-28 -8.01623948e-09] [-6.12770920e-31 5.77545055e-30 -5.65606312e-11] [ 9.70620970e-30 2.80194139e-29 -3.92816529e-10] [-4.53111698e-30 -5.53584021e-30 1.02017346e-10] [ 4.19839235e-29 1.22992562e-28 -1.71818502e-09] [ 5.17811684e-30 2.24923036e-29 -2.90921572e-10] [ 1.02670162e-28 2.97906610e-28 -4.17038225e-09] [ 8.02786831e-29 2.24200229e-28 -3.16756991e-09] [-2.31200703e-28 -6.67418941e-28 9.35684068e-09] [-1.35276266e-30 -1.14494573e-29 1.36107035e-10] [ 8.61566523e-29 2.48712832e-28 -3.48681495e-09] [ 8.62098139e-30 3.24309975e-29 -4.30256507e-10] [-2.18232341e-28 -6.22438137e-28 8.75064290e-09] [-1.37643131e-28 -3.97341494e-28 5.57050576e-09] [ 3.82163336e-30 1.10321052e-29 -1.54663952e-10] [ 9.86168224e-29 2.84682245e-28 -3.99108602e-09] [-1.43073339e-28 -4.13017153e-28 5.79026973e-09] [-2.01010837e-29 -5.80268304e-29 8.13503744e-10] [-2.08686706e-28 -6.02426629e-28 8.44568478e-09] [ 1.69444827e-28 4.88963726e-28 -6.85499827e-09] [-1.67159302e-30 -4.82547339e-30 6.76504410e-11] [ 6.45137193e-29 1.86552437e-28 -2.61536095e-09] [ 7.43636533e-29 2.16192758e-28 -3.02479970e-09] [ 1.11596036e-28 3.22331362e-28 -4.51890562e-09] [ 1.06885125e-28 3.10119499e-28 -4.34160013e-09] [ 8.03516710e-29 2.31955294e-28 -3.25188364e-09] [-2.33289854e-29 -6.73449801e-29 9.44138996e-10] [ 1.97812532e-28 5.71035592e-28 -8.00559997e-09] [-8.83197940e-29 -2.39868548e-28 3.41163896e-09] [ 1.59247839e-28 4.59436881e-28 -6.44104840e-09] [ 1.63981342e-28 4.65828992e-28 -6.55507017e-09] [ 7.38036792e-29 2.11302795e-28 -2.96844912e-09] [ 5.71607391e-29 1.63485459e-28 -2.29807678e-09] [ 2.67560246e-29 7.72379900e-29 -1.08283347e-09] [-1.09242606e-28 -3.30444975e-28 4.58383802e-09] [-2.08769553e-28 -6.02665788e-28 8.44903766e-09] [-4.53896014e-29 -1.31028493e-28 1.83694627e-09] [-6.97650071e-29 -2.01394228e-28 2.82343456e-09] [ 2.85810062e-29 8.25062582e-29 -1.15669165e-09] [-1.09118322e-28 -3.14997463e-28 4.41608845e-09] [-4.42020645e-29 -1.27600369e-28 1.78888589e-09] [-6.46013597e-29 -1.78943694e-28 2.53309858e-09] [-1.60741664e-29 -4.45386989e-29 6.30509665e-10] [ 4.65708369e-29 1.34438426e-28 -1.88475163e-09] [-1.94527067e-29 -5.61551273e-29 7.87263511e-10] [-7.10330644e-29 -2.03440735e-28 2.85822743e-09] [-7.74655084e-29 -2.23306290e-28 3.13062942e-09] [-7.92376344e-29 -2.26853256e-28 3.18645790e-09] [-8.32355781e-29 -2.40280417e-28 3.36859721e-09] [ 5.84638079e-29 1.68770476e-28 -2.36606779e-09]] stress = [-1.25592551e-11 -1.25592551e-11 -5.79581884e-12 -1.11456542e-25 -3.86096787e-26 1.89615874e-28] energy per atom = -3.0800041305459116 =============================================== ==== 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', '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', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 2.8835443e-02] [3.3333333e-01 6.6666667e-01 1.4422330e-01] [3.3333333e-01 6.6666667e-01 2.5963258e-01] [3.3333333e-01 6.6666667e-01 9.5189266e-01] [3.3333333e-01 6.6666667e-01 3.7499070e-01] [3.3333333e-01 6.6666667e-01 8.3652980e-01] [3.3333333e-01 6.6666667e-01 7.5958658e-01] [3.3333333e-01 6.6666667e-01 5.2881558e-01] [3.3333333e-01 6.6666667e-01 6.0575735e-01] [0.0000000e+00 0.0000000e+00 6.4419963e-01] [0.0000000e+00 0.0000000e+00 7.2114328e-01] [0.0000000e+00 0.0000000e+00 4.9037287e-01] [0.0000000e+00 0.0000000e+00 1.0576038e-01] [0.0000000e+00 0.0000000e+00 8.7499130e-01] [0.0000000e+00 0.0000000e+00 4.1343287e-01] [0.0000000e+00 0.0000000e+00 9.9039798e-01] [0.0000000e+00 0.0000000e+00 2.9806902e-01] [0.0000000e+00 0.0000000e+00 2.2112383e-01] [6.6666667e-01 3.3333333e-01 7.9809473e-01] [6.6666667e-01 3.3333333e-01 6.7298222e-02] [6.6666667e-01 3.3333333e-01 1.8268497e-01] [6.6666667e-01 3.3333333e-01 3.3652954e-01] [6.6666667e-01 3.3333333e-01 4.5193867e-01] [6.6666667e-01 3.3333333e-01 5.6732212e-01] [6.6666667e-01 3.3333333e-01 6.8270755e-01] [6.6666667e-01 3.3333333e-01 9.1345450e-01] [3.3333333e-01 6.6666667e-01 2.3077395e-01] [3.3333333e-01 6.6666667e-01 3.4615630e-01] [3.3333333e-01 6.6666667e-01 1.1539961e-01] [3.3333333e-01 6.6666667e-01 5.0000398e-01] [3.3333333e-01 6.6666667e-01 1.1072574e-05] [3.3333333e-01 6.6666667e-01 5.7693056e-01] [3.3333333e-01 6.6666667e-01 7.3076864e-01] [3.3333333e-01 6.6666667e-01 8.0770887e-01] [3.3333333e-01 6.6666667e-01 9.2308404e-01] [0.0000000e+00 0.0000000e+00 9.6155298e-01] [0.0000000e+00 0.0000000e+00 3.8461780e-01] [0.0000000e+00 0.0000000e+00 4.6155187e-01] [0.0000000e+00 0.0000000e+00 8.4615665e-01] [0.0000000e+00 0.0000000e+00 6.1539267e-01] [0.0000000e+00 0.0000000e+00 6.9231242e-01] [0.0000000e+00 0.0000000e+00 1.9230805e-01] [0.0000000e+00 0.0000000e+00 7.6931316e-02] [0.0000000e+00 0.0000000e+00 2.6924565e-01] [6.6666667e-01 3.3333333e-01 6.5385822e-01] [6.6666667e-01 3.3333333e-01 5.3846793e-01] [6.6666667e-01 3.3333333e-01 7.6924418e-01] [6.6666667e-01 3.3333333e-01 3.8466285e-02] [6.6666667e-01 3.3333333e-01 4.2308984e-01] [6.6666667e-01 3.3333333e-01 8.8461924e-01] [6.6666667e-01 3.3333333e-01 1.5385734e-01] [6.6666667e-01 3.3333333e-01 3.0770509e-01]] spacegroup = 156 cell = [[3.7975, 0, 0], [-1.89875, 3.2887314708714, 0], [0, 0, 80.7041]] ========================================= Step Time Energy fmax BFGS: 0 11:46:46 -160.065448 0.203927 BFGS: 1 11:46:46 -160.067310 0.202215 BFGS: 2 11:46:46 -160.091944 0.171443 BFGS: 3 11:46:46 -160.108882 0.199235 BFGS: 4 11:46:46 -160.122608 0.226414 BFGS: 5 11:46:46 -160.134687 0.220353 BFGS: 6 11:46:46 -160.145218 0.191577 BFGS: 7 11:46:46 -160.153443 0.134165 BFGS: 8 11:46:46 -160.157206 0.061955 BFGS: 9 11:46:46 -160.158272 0.042398 BFGS: 10 11:46:46 -160.159186 0.059095 BFGS: 11 11:46:46 -160.159589 0.047417 BFGS: 12 11:46:46 -160.159946 0.019756 BFGS: 13 11:46:46 -160.160078 0.010021 BFGS: 14 11:46:46 -160.160110 0.007451 BFGS: 15 11:46:46 -160.160119 0.004816 BFGS: 16 11:46:46 -160.160131 0.005022 BFGS: 17 11:46:46 -160.160141 0.004993 BFGS: 18 11:46:46 -160.160147 0.003617 BFGS: 19 11:46:46 -160.160150 0.002820 BFGS: 20 11:46:46 -160.160151 0.002779 BFGS: 21 11:46:46 -160.160153 0.002878 BFGS: 22 11:46:46 -160.160154 0.003034 BFGS: 23 11:46:46 -160.160156 0.003153 BFGS: 24 11:46:46 -160.160158 0.003136 BFGS: 25 11:46:46 -160.160159 0.002975 BFGS: 26 11:46:46 -160.160160 0.002766 BFGS: 27 11:46:46 -160.160161 0.002541 BFGS: 28 11:46:46 -160.160164 0.003003 BFGS: 29 11:46:46 -160.160168 0.004234 BFGS: 30 11:46:46 -160.160174 0.004911 BFGS: 31 11:46:46 -160.160180 0.004757 BFGS: 32 11:46:46 -160.160184 0.004755 BFGS: 33 11:46:46 -160.160188 0.003680 BFGS: 34 11:46:46 -160.160192 0.004781 BFGS: 35 11:46:46 -160.160198 0.006063 BFGS: 36 11:46:46 -160.160203 0.005616 BFGS: 37 11:46:46 -160.160207 0.003432 BFGS: 38 11:46:46 -160.160209 0.002066 BFGS: 39 11:46:46 -160.160210 0.001948 BFGS: 40 11:46:46 -160.160211 0.001911 BFGS: 41 11:46:46 -160.160212 0.001778 BFGS: 42 11:46:46 -160.160213 0.001524 BFGS: 43 11:46:46 -160.160214 0.001063 BFGS: 44 11:46:47 -160.160214 0.000914 BFGS: 45 11:46:47 -160.160214 0.000607 BFGS: 46 11:46:47 -160.160214 0.000685 BFGS: 47 11:46:47 -160.160214 0.000782 BFGS: 48 11:46:47 -160.160215 0.000737 BFGS: 49 11:46:47 -160.160215 0.000488 BFGS: 50 11:46:47 -160.160215 0.000428 BFGS: 51 11:46:47 -160.160215 0.000416 BFGS: 52 11:46:47 -160.160215 0.000330 BFGS: 53 11:46:47 -160.160215 0.000279 BFGS: 54 11:46:47 -160.160215 0.000175 BFGS: 55 11:46:47 -160.160215 0.000166 BFGS: 56 11:46:47 -160.160215 0.000150 BFGS: 57 11:46:47 -160.160215 0.000120 BFGS: 58 11:46:47 -160.160215 0.000120 BFGS: 59 11:46:47 -160.160215 0.000121 BFGS: 60 11:46:47 -160.160215 0.000087 BFGS: 61 11:46:47 -160.160215 0.000055 BFGS: 62 11:46:47 -160.160215 0.000068 BFGS: 63 11:46:47 -160.160215 0.000080 BFGS: 64 11:46:47 -160.160215 0.000086 BFGS: 65 11:46:47 -160.160215 0.000061 BFGS: 66 11:46:47 -160.160215 0.000026 BFGS: 67 11:46:47 -160.160215 0.000019 BFGS: 68 11:46:47 -160.160215 0.000017 BFGS: 69 11:46:47 -160.160215 0.000018 BFGS: 70 11:46:47 -160.160215 0.000024 BFGS: 71 11:46:47 -160.160215 0.000033 BFGS: 72 11:46:47 -160.160215 0.000037 BFGS: 73 11:46:47 -160.160215 0.000033 BFGS: 74 11:46:47 -160.160215 0.000019 BFGS: 75 11:46:47 -160.160215 0.000007 BFGS: 76 11:46:47 -160.160215 0.000004 BFGS: 77 11:46:47 -160.160215 0.000004 BFGS: 78 11:46:47 -160.160215 0.000004 BFGS: 79 11:46:47 -160.160215 0.000004 BFGS: 80 11:46:47 -160.160215 0.000004 BFGS: 81 11:46:47 -160.160215 0.000004 BFGS: 82 11:46:47 -160.160215 0.000004 BFGS: 83 11:46:47 -160.160215 0.000005 BFGS: 84 11:46:47 -160.160215 0.000007 BFGS: 85 11:46:47 -160.160215 0.000007 BFGS: 86 11:46:47 -160.160215 0.000007 BFGS: 87 11:46:47 -160.160215 0.000005 BFGS: 88 11:46:47 -160.160215 0.000004 BFGS: 89 11:46:47 -160.160215 0.000005 BFGS: 90 11:46:47 -160.160215 0.000005 BFGS: 91 11:46:47 -160.160215 0.000003 BFGS: 92 11:46:47 -160.160215 0.000002 BFGS: 93 11:46:47 -160.160215 0.000001 BFGS: 94 11:46:47 -160.160215 0.000001 BFGS: 95 11:46:47 -160.160215 0.000001 BFGS: 96 11:46:47 -160.160215 0.000002 BFGS: 97 11:46:47 -160.160215 0.000004 BFGS: 98 11:46:47 -160.160215 0.000006 BFGS: 99 11:46:47 -160.160215 0.000006 BFGS: 100 11:46:47 -160.160215 0.000005 BFGS: 101 11:46:47 -160.160215 0.000004 BFGS: 102 11:46:47 -160.160215 0.000003 BFGS: 103 11:46:47 -160.160215 0.000003 BFGS: 104 11:46:47 -160.160215 0.000004 BFGS: 105 11:46:47 -160.160215 0.000002 BFGS: 106 11:46:47 -160.160215 0.000002 BFGS: 107 11:46:47 -160.160215 0.000001 BFGS: 108 11:46:47 -160.160215 0.000001 BFGS: 109 11:46:47 -160.160215 0.000001 BFGS: 110 11:46:47 -160.160215 0.000000 BFGS: 111 11:46:47 -160.160215 0.000000 BFGS: 112 11:46:47 -160.160215 0.000000 BFGS: 113 11:46:47 -160.160215 0.000000 BFGS: 114 11:46:47 -160.160215 0.000000 BFGS: 115 11:46:47 -160.160215 0.000000 BFGS: 116 11:46:47 -160.160215 0.000000 BFGS: 117 11:46:47 -160.160215 0.000000 BFGS: 118 11:46:48 -160.160215 0.000000 BFGS: 119 11:46:48 -160.160215 0.000000 BFGS: 120 11:46:48 -160.160215 0.000000 BFGS: 121 11:46:48 -160.160215 0.000000 BFGS: 122 11:46:48 -160.160215 0.000000 BFGS: 123 11:46:48 -160.160215 0.000000 BFGS: 124 11:46:48 -160.160215 0.000000 BFGS: 125 11:46:48 -160.160215 0.000000 BFGS: 126 11:46:48 -160.160215 0.000000 BFGS: 127 11:46:48 -160.160215 0.000000 BFGS: 128 11:46:48 -160.160215 0.000000 BFGS: 129 11:46:48 -160.160215 0.000000 BFGS: 130 11:46:48 -160.160215 0.000000 BFGS: 131 11:46:48 -160.160215 0.000000 BFGS: 132 11:46:48 -160.160215 0.000000 BFGS: 133 11:46:48 -160.160215 0.000000 BFGS: 134 11:46:48 -160.160215 0.000000 BFGS: 135 11:46:48 -160.160215 0.000000 BFGS: 136 11:46:48 -160.160215 0.000000 BFGS: 137 11:46:48 -160.160215 0.000000 BFGS: 138 11:46:48 -160.160215 0.000000 BFGS: 139 11:46:48 -160.160215 0.000000 BFGS: 140 11:46:48 -160.160215 0.000000 BFGS: 141 11:46:48 -160.160215 0.000000 BFGS: 142 11:46:48 -160.160215 0.000000 BFGS: 143 11:46:48 -160.160215 0.000000 BFGS: 144 11:46:48 -160.160215 0.000000 BFGS: 145 11:46:48 -160.160215 0.000000 BFGS: 146 11:46:48 -160.160215 0.000000 BFGS: 147 11:46:48 -160.160215 0.000000 BFGS: 148 11:46:48 -160.160215 0.000000 BFGS: 149 11:46:48 -160.160215 0.000000 BFGS: 150 11:46:48 -160.160215 0.000000 BFGS: 151 11:46:48 -160.160215 0.000000 BFGS: 152 11:46:48 -160.160215 0.000000 BFGS: 153 11:46:48 -160.160215 0.000000 BFGS: 154 11:46:48 -160.160215 0.000000 BFGS: 155 11:46:48 -160.160215 0.000000 BFGS: 156 11:46:48 -160.160215 0.000000 BFGS: 157 11:46:48 -160.160215 0.000000 BFGS: 158 11:46:48 -160.160215 0.000000 BFGS: 159 11:46:48 -160.160215 0.000000 BFGS: 160 11:46:48 -160.160215 0.000000 BFGS: 161 11:46:48 -160.160215 0.000000 BFGS: 162 11:46:48 -160.160215 0.000000 BFGS: 163 11:46:48 -160.160215 0.000000 BFGS: 164 11:46:48 -160.160215 0.000000 BFGS: 165 11:46:48 -160.160215 0.000000 BFGS: 166 11:46:48 -160.160215 0.000000 BFGS: 167 11:46:48 -160.160215 0.000000 BFGS: 168 11:46:48 -160.160215 0.000000 BFGS: 169 11:46:48 -160.160215 0.000000 BFGS: 170 11:46:48 -160.160215 0.000000 BFGS: 171 11:46:48 -160.160215 0.000000 BFGS: 172 11:46:48 -160.160215 0.000000 BFGS: 173 11:46:48 -160.160215 0.000000 BFGS: 174 11:46:48 -160.160215 0.000000 BFGS: 175 11:46:48 -160.160215 0.000000 BFGS: 176 11:46:48 -160.160215 0.000000 BFGS: 177 11:46:48 -160.160215 0.000000 BFGS: 178 11:46:48 -160.160215 0.000000 BFGS: 179 11:46:48 -160.160215 0.000000 BFGS: 180 11:46:48 -160.160215 0.000000 BFGS: 181 11:46:48 -160.160215 0.000000 BFGS: 182 11:46:48 -160.160215 0.000000 Minimization converged after 182 steps. Maximum force component: 9.825048073730523e-09 eV/Angstrom Maximum stress component: 4.516696283314334e-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', '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', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 2.88461541e-02] [3.33333330e-01 6.66666670e-01 1.44230769e-01] [3.33333330e-01 6.66666670e-01 2.59615385e-01] [3.33333330e-01 6.66666670e-01 9.51923077e-01] [3.33333330e-01 6.66666670e-01 3.75000000e-01] [3.33333330e-01 6.66666670e-01 8.36538462e-01] [3.33333330e-01 6.66666670e-01 7.59615385e-01] [3.33333330e-01 6.66666670e-01 5.28846154e-01] [3.33333330e-01 6.66666670e-01 6.05769231e-01] [9.99999997e-01 3.33333355e-09 6.44230769e-01] [9.99999997e-01 3.33333355e-09 7.21153846e-01] [9.99999997e-01 3.33333355e-09 4.90384616e-01] [9.99999997e-01 3.33333355e-09 1.05769231e-01] [9.99999997e-01 3.33333355e-09 8.75000000e-01] [9.99999997e-01 3.33333355e-09 4.13461539e-01] [9.99999997e-01 3.33333355e-09 9.90384616e-01] [9.99999997e-01 3.33333355e-09 2.98076923e-01] [9.99999997e-01 3.33333355e-09 2.21153846e-01] [6.66666663e-01 3.33333337e-01 7.98076923e-01] [6.66666663e-01 3.33333337e-01 6.73076924e-02] [6.66666663e-01 3.33333337e-01 1.82692308e-01] [6.66666663e-01 3.33333337e-01 3.36538462e-01] [6.66666663e-01 3.33333337e-01 4.51923077e-01] [6.66666663e-01 3.33333337e-01 5.67307692e-01] [6.66666663e-01 3.33333337e-01 6.82692308e-01] [6.66666663e-01 3.33333337e-01 9.13461539e-01] [3.33333330e-01 6.66666670e-01 2.30769231e-01] [3.33333330e-01 6.66666670e-01 3.46153846e-01] [3.33333330e-01 6.66666670e-01 1.15384616e-01] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 2.13248669e-10] [3.33333330e-01 6.66666670e-01 5.76923077e-01] [3.33333330e-01 6.66666670e-01 7.30769231e-01] [3.33333330e-01 6.66666670e-01 8.07692308e-01] [3.33333330e-01 6.66666670e-01 9.23076923e-01] [9.99999997e-01 3.33333355e-09 9.61538462e-01] [9.99999997e-01 3.33333355e-09 3.84615385e-01] [9.99999997e-01 3.33333355e-09 4.61538462e-01] [9.99999997e-01 3.33333355e-09 8.46153846e-01] [9.99999997e-01 3.33333355e-09 6.15384616e-01] [9.99999997e-01 3.33333355e-09 6.92307692e-01] [9.99999997e-01 3.33333355e-09 1.92307693e-01] [9.99999997e-01 3.33333355e-09 7.69230770e-02] [9.99999997e-01 3.33333355e-09 2.69230769e-01] [6.66666663e-01 3.33333337e-01 6.53846154e-01] [6.66666663e-01 3.33333337e-01 5.38461539e-01] [6.66666663e-01 3.33333337e-01 7.69230769e-01] [6.66666663e-01 3.33333337e-01 3.84615386e-02] [6.66666663e-01 3.33333337e-01 4.23076923e-01] [6.66666663e-01 3.33333337e-01 8.84615385e-01] [6.66666663e-01 3.33333337e-01 1.53846154e-01] [6.66666663e-01 3.33333337e-01 3.07692308e-01]] cellpar = Cell([[3.8226184424944614, 1.3580630672131706e-18, 3.829529754431728e-20], [-1.9113092212472307, 3.310484680175121, 7.659059508863458e-20], [8.129815920821281e-19, 2.3468757051741428e-18, 81.15002710070438]]) forces = [[-6.84987688e-29 -1.97738913e-28 -6.83739583e-09] [-5.60895907e-30 -1.61916702e-29 -5.59873908e-10] [ 3.31397955e-29 1.10755085e-28 3.70927716e-09] [ 2.90311853e-29 6.87170775e-29 2.49649284e-09] [-4.40717178e-29 -1.27224091e-28 -4.39914155e-09] [-3.42844003e-29 -8.67834831e-29 -3.12119115e-09] [ 1.75752913e-30 5.07354957e-30 1.75432676e-10] [-9.57021516e-30 -2.76268315e-29 -9.55277742e-10] [-2.08781368e-30 9.06173671e-30 1.92935012e-10] [-2.48576481e-29 -7.09054806e-29 -2.45928748e-09] [ 4.75633280e-29 1.37303501e-28 4.74766636e-09] [ 3.58542516e-29 1.03502309e-28 3.57889222e-09] [ 1.02450514e-28 2.80660423e-28 9.82504807e-09] [ 3.00473772e-29 8.67393067e-29 2.99926284e-09] [-3.27490685e-29 -9.45384176e-29 -3.26893970e-09] [-7.60791383e-29 -2.04532819e-28 -7.19271560e-09] [ 4.63029231e-29 1.33665025e-28 4.62185552e-09] [-3.36693036e-29 -1.12283643e-28 -3.76213149e-09] [-4.90413734e-29 -1.41570251e-28 -4.89520159e-09] [ 5.00016111e-29 1.44342218e-28 4.99105039e-09] [-7.72306868e-29 -2.22945789e-28 -7.70899659e-09] [ 1.76678858e-29 5.10027932e-29 1.76356935e-09] [ 2.41748434e-29 6.97867617e-29 2.41307948e-09] [-6.48459907e-30 -1.87194251e-29 -6.47278358e-10] [ 7.42897303e-30 2.14455979e-29 7.41543682e-10] [ 5.38070706e-29 1.55327634e-28 5.37090296e-09] [ 2.31919760e-30 6.69494679e-30 2.31497183e-10] [-1.59017984e-29 -4.59045381e-29 -1.58728240e-09] [ 5.31947745e-29 1.53560087e-28 5.30978491e-09] [ 1.36495757e-29 3.94029311e-29 1.36247050e-09] [-9.01830950e-29 -2.45247435e-28 -8.60054141e-09] [ 3.56300704e-30 1.02855154e-29 3.55651494e-10] [ 2.95239989e-29 8.52284434e-29 2.94702036e-09] [-4.34619854e-29 -1.25463945e-28 -4.33827940e-09] [ 3.21598836e-29 9.28375873e-29 3.21012856e-09] [-2.82900560e-29 -8.16663573e-29 -2.82385092e-09] [-4.93754049e-29 -1.27445781e-28 -4.52720791e-09] [ 2.41959208e-29 6.98476070e-29 2.41518338e-09] [-1.49416266e-30 -4.31327606e-30 -1.49144017e-10] [-1.97153589e-29 -5.69133389e-29 -1.96794359e-09] [ 3.28396770e-29 9.47999817e-29 3.27798403e-09] [-5.96869260e-29 -1.72301314e-28 -5.95781714e-09] [ 7.75554090e-29 2.23883181e-28 7.74140965e-09] [ 5.32620431e-29 1.53754275e-28 5.31649952e-09] [-9.31384138e-30 -2.68867441e-29 -9.29687077e-10] [-1.79397762e-29 -5.17876732e-29 -1.79070885e-09] [-3.58428452e-29 -1.03469382e-28 -3.57775365e-09] [-1.08292358e-30 -3.12613109e-30 -1.08095040e-10] [ 4.90704151e-30 1.41654087e-29 4.89810047e-10] [ 5.80479554e-29 1.67570013e-28 5.79421871e-09] [-6.10255520e-29 -1.76165594e-28 -6.09143583e-09] [ 2.18248852e-29 6.30030168e-29 2.17851184e-09]] stress = [ 4.51669628e-12 4.51669628e-12 1.67271777e-12 -1.30420667e-26 -4.51790445e-27 1.63342199e-27] energy per atom = -3.0800041305458996 =============================================== ==== 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', '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', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 2.8835668e-02] [3.3333333e-01 6.6666667e-01 1.4422163e-01] [3.3333333e-01 6.6666667e-01 2.5963231e-01] [3.3333333e-01 6.6666667e-01 9.5189324e-01] [3.3333333e-01 6.6666667e-01 3.7499268e-01] [3.3333333e-01 6.6666667e-01 7.9806851e-01] [3.3333333e-01 6.6666667e-01 7.2112098e-01] [3.3333333e-01 6.6666667e-01 5.2881677e-01] [3.3333333e-01 6.6666667e-01 6.0575738e-01] [0.0000000e+00 0.0000000e+00 4.9037518e-01] [0.0000000e+00 0.0000000e+00 7.5963290e-01] [0.0000000e+00 0.0000000e+00 1.0575893e-01] [0.0000000e+00 0.0000000e+00 8.7501533e-01] [0.0000000e+00 0.0000000e+00 4.1343502e-01] [0.0000000e+00 0.0000000e+00 6.4422107e-01] [0.0000000e+00 0.0000000e+00 9.9039918e-01] [0.0000000e+00 0.0000000e+00 2.9806933e-01] [0.0000000e+00 0.0000000e+00 2.2112218e-01] [6.6666667e-01 3.3333333e-01 8.3650718e-01] [6.6666667e-01 3.3333333e-01 6.7297487e-02] [6.6666667e-01 3.3333333e-01 1.8268336e-01] [6.6666667e-01 3.3333333e-01 3.3653072e-01] [6.6666667e-01 3.3333333e-01 4.5194166e-01] [6.6666667e-01 3.3333333e-01 5.6732297e-01] [6.6666667e-01 3.3333333e-01 6.8268243e-01] [6.6666667e-01 3.3333333e-01 9.1345333e-01] [3.3333333e-01 6.6666667e-01 2.3077476e-01] [3.3333333e-01 6.6666667e-01 3.4615571e-01] [3.3333333e-01 6.6666667e-01 1.1540095e-01] [3.3333333e-01 6.6666667e-01 5.0000282e-01] [3.3333333e-01 6.6666667e-01 1.0358196e-05] [3.3333333e-01 6.6666667e-01 5.7693163e-01] [3.3333333e-01 6.6666667e-01 6.9230339e-01] [3.3333333e-01 6.6666667e-01 7.6924783e-01] [3.3333333e-01 6.6666667e-01 9.2308362e-01] [0.0000000e+00 0.0000000e+00 8.4615939e-01] [0.0000000e+00 0.0000000e+00 9.6155162e-01] [0.0000000e+00 0.0000000e+00 3.8461646e-01] [0.0000000e+00 0.0000000e+00 4.6155047e-01] [0.0000000e+00 0.0000000e+00 6.1539642e-01] [0.0000000e+00 0.0000000e+00 7.3077736e-01] [0.0000000e+00 0.0000000e+00 1.9230859e-01] [0.0000000e+00 0.0000000e+00 7.6931313e-02] [0.0000000e+00 0.0000000e+00 2.6924619e-01] [6.6666667e-01 3.3333333e-01 6.5385711e-01] [6.6666667e-01 3.3333333e-01 5.3846720e-01] [6.6666667e-01 3.3333333e-01 3.8465706e-02] [6.6666667e-01 3.3333333e-01 8.0770050e-01] [6.6666667e-01 3.3333333e-01 4.2308835e-01] [6.6666667e-01 3.3333333e-01 8.8462115e-01] [6.6666667e-01 3.3333333e-01 1.5385860e-01] [6.6666667e-01 3.3333333e-01 3.0770507e-01]] spacegroup = 156 cell = [[3.7975, 0, 0], [-1.89875, 3.2887314708714, 0], [0, 0, 80.7027]] ========================================= Step Time Energy fmax BFGS: 0 11:46:52 -160.065252 0.204058 BFGS: 1 11:46:52 -160.067127 0.202362 BFGS: 2 11:46:52 -160.091546 0.171790 BFGS: 3 11:46:52 -160.108133 0.192355 BFGS: 4 11:46:52 -160.121795 0.216989 BFGS: 5 11:46:52 -160.134084 0.203922 BFGS: 6 11:46:52 -160.144946 0.175368 BFGS: 7 11:46:52 -160.153425 0.120203 BFGS: 8 11:46:52 -160.157165 0.063296 BFGS: 9 11:46:52 -160.158212 0.044530 BFGS: 10 11:46:52 -160.159167 0.059039 BFGS: 11 11:46:52 -160.159596 0.046625 BFGS: 12 11:46:52 -160.159958 0.018952 BFGS: 13 11:46:52 -160.160082 0.011220 BFGS: 14 11:46:52 -160.160111 0.008013 BFGS: 15 11:46:52 -160.160120 0.004863 BFGS: 16 11:46:52 -160.160131 0.004864 BFGS: 17 11:46:52 -160.160142 0.005360 BFGS: 18 11:46:52 -160.160149 0.004282 BFGS: 19 11:46:52 -160.160152 0.003140 BFGS: 20 11:46:52 -160.160154 0.002738 BFGS: 21 11:46:53 -160.160155 0.002870 BFGS: 22 11:46:53 -160.160156 0.003031 BFGS: 23 11:46:53 -160.160158 0.003136 BFGS: 24 11:46:53 -160.160159 0.003096 BFGS: 25 11:46:53 -160.160161 0.002916 BFGS: 26 11:46:53 -160.160162 0.002695 BFGS: 27 11:46:53 -160.160163 0.002854 BFGS: 28 11:46:53 -160.160166 0.003325 BFGS: 29 11:46:53 -160.160169 0.004952 BFGS: 30 11:46:53 -160.160174 0.005354 BFGS: 31 11:46:53 -160.160179 0.004909 BFGS: 32 11:46:53 -160.160183 0.005631 BFGS: 33 11:46:53 -160.160188 0.005156 BFGS: 34 11:46:53 -160.160193 0.006350 BFGS: 35 11:46:53 -160.160200 0.007312 BFGS: 36 11:46:53 -160.160205 0.005106 BFGS: 37 11:46:53 -160.160208 0.002808 BFGS: 38 11:46:53 -160.160210 0.002068 BFGS: 39 11:46:53 -160.160211 0.002064 BFGS: 40 11:46:53 -160.160212 0.001984 BFGS: 41 11:46:53 -160.160213 0.001647 BFGS: 42 11:46:53 -160.160214 0.001195 BFGS: 43 11:46:53 -160.160214 0.000830 BFGS: 44 11:46:53 -160.160214 0.000750 BFGS: 45 11:46:53 -160.160214 0.000619 BFGS: 46 11:46:53 -160.160214 0.000622 BFGS: 47 11:46:53 -160.160214 0.000833 BFGS: 48 11:46:53 -160.160215 0.000800 BFGS: 49 11:46:53 -160.160215 0.000525 BFGS: 50 11:46:53 -160.160215 0.000439 BFGS: 51 11:46:53 -160.160215 0.000461 BFGS: 52 11:46:53 -160.160215 0.000391 BFGS: 53 11:46:53 -160.160215 0.000341 BFGS: 54 11:46:53 -160.160215 0.000235 BFGS: 55 11:46:53 -160.160215 0.000195 BFGS: 56 11:46:53 -160.160215 0.000130 BFGS: 57 11:46:53 -160.160215 0.000098 BFGS: 58 11:46:53 -160.160215 0.000102 BFGS: 59 11:46:53 -160.160215 0.000114 BFGS: 60 11:46:53 -160.160215 0.000093 BFGS: 61 11:46:53 -160.160215 0.000058 BFGS: 62 11:46:53 -160.160215 0.000074 BFGS: 63 11:46:53 -160.160215 0.000102 BFGS: 64 11:46:53 -160.160215 0.000110 BFGS: 65 11:46:53 -160.160215 0.000083 BFGS: 66 11:46:53 -160.160215 0.000060 BFGS: 67 11:46:53 -160.160215 0.000032 BFGS: 68 11:46:53 -160.160215 0.000030 BFGS: 69 11:46:53 -160.160215 0.000028 BFGS: 70 11:46:53 -160.160215 0.000033 BFGS: 71 11:46:53 -160.160215 0.000039 BFGS: 72 11:46:53 -160.160215 0.000059 BFGS: 73 11:46:53 -160.160215 0.000067 BFGS: 74 11:46:53 -160.160215 0.000043 BFGS: 75 11:46:53 -160.160215 0.000015 BFGS: 76 11:46:53 -160.160215 0.000011 BFGS: 77 11:46:53 -160.160215 0.000010 BFGS: 78 11:46:53 -160.160215 0.000015 BFGS: 79 11:46:53 -160.160215 0.000019 BFGS: 80 11:46:53 -160.160215 0.000021 BFGS: 81 11:46:53 -160.160215 0.000017 BFGS: 82 11:46:53 -160.160215 0.000016 BFGS: 83 11:46:53 -160.160215 0.000016 BFGS: 84 11:46:53 -160.160215 0.000017 BFGS: 85 11:46:53 -160.160215 0.000013 BFGS: 86 11:46:53 -160.160215 0.000008 BFGS: 87 11:46:53 -160.160215 0.000004 BFGS: 88 11:46:53 -160.160215 0.000002 BFGS: 89 11:46:53 -160.160215 0.000002 BFGS: 90 11:46:53 -160.160215 0.000002 BFGS: 91 11:46:53 -160.160215 0.000002 BFGS: 92 11:46:53 -160.160215 0.000001 BFGS: 93 11:46:53 -160.160215 0.000001 BFGS: 94 11:46:53 -160.160215 0.000001 BFGS: 95 11:46:53 -160.160215 0.000001 BFGS: 96 11:46:53 -160.160215 0.000002 BFGS: 97 11:46:53 -160.160215 0.000002 BFGS: 98 11:46:53 -160.160215 0.000002 BFGS: 99 11:46:53 -160.160215 0.000002 BFGS: 100 11:46:53 -160.160215 0.000002 BFGS: 101 11:46:53 -160.160215 0.000003 BFGS: 102 11:46:53 -160.160215 0.000003 BFGS: 103 11:46:53 -160.160215 0.000004 BFGS: 104 11:46:53 -160.160215 0.000004 BFGS: 105 11:46:53 -160.160215 0.000004 BFGS: 106 11:46:53 -160.160215 0.000002 BFGS: 107 11:46:53 -160.160215 0.000002 BFGS: 108 11:46:53 -160.160215 0.000002 BFGS: 109 11:46:53 -160.160215 0.000001 BFGS: 110 11:46:53 -160.160215 0.000001 BFGS: 111 11:46:53 -160.160215 0.000001 BFGS: 112 11:46:53 -160.160215 0.000001 BFGS: 113 11:46:53 -160.160215 0.000001 BFGS: 114 11:46:53 -160.160215 0.000001 BFGS: 115 11:46:54 -160.160215 0.000001 BFGS: 116 11:46:54 -160.160215 0.000001 BFGS: 117 11:46:54 -160.160215 0.000001 BFGS: 118 11:46:54 -160.160215 0.000001 BFGS: 119 11:46:54 -160.160215 0.000001 BFGS: 120 11:46:54 -160.160215 0.000001 BFGS: 121 11:46:54 -160.160215 0.000000 BFGS: 122 11:46:54 -160.160215 0.000000 BFGS: 123 11:46:54 -160.160215 0.000000 BFGS: 124 11:46:54 -160.160215 0.000000 BFGS: 125 11:46:54 -160.160215 0.000000 BFGS: 126 11:46:54 -160.160215 0.000000 BFGS: 127 11:46:54 -160.160215 0.000000 BFGS: 128 11:46:54 -160.160215 0.000000 BFGS: 129 11:46:54 -160.160215 0.000000 BFGS: 130 11:46:54 -160.160215 0.000000 BFGS: 131 11:46:54 -160.160215 0.000000 BFGS: 132 11:46:54 -160.160215 0.000000 BFGS: 133 11:46:54 -160.160215 0.000000 BFGS: 134 11:46:54 -160.160215 0.000000 BFGS: 135 11:46:54 -160.160215 0.000000 BFGS: 136 11:46:54 -160.160215 0.000000 BFGS: 137 11:46:54 -160.160215 0.000000 BFGS: 138 11:46:54 -160.160215 0.000000 BFGS: 139 11:46:54 -160.160215 0.000000 BFGS: 140 11:46:54 -160.160215 0.000000 BFGS: 141 11:46:54 -160.160215 0.000000 BFGS: 142 11:46:54 -160.160215 0.000000 BFGS: 143 11:46:54 -160.160215 0.000000 BFGS: 144 11:46:54 -160.160215 0.000000 BFGS: 145 11:46:54 -160.160215 0.000000 BFGS: 146 11:46:54 -160.160215 0.000000 BFGS: 147 11:46:54 -160.160215 0.000000 BFGS: 148 11:46:54 -160.160215 0.000000 BFGS: 149 11:46:54 -160.160215 0.000000 BFGS: 150 11:46:54 -160.160215 0.000000 BFGS: 151 11:46:54 -160.160215 0.000000 BFGS: 152 11:46:54 -160.160215 0.000000 BFGS: 153 11:46:54 -160.160215 0.000000 BFGS: 154 11:46:54 -160.160215 0.000000 BFGS: 155 11:46:54 -160.160215 0.000000 BFGS: 156 11:46:54 -160.160215 0.000000 BFGS: 157 11:46:54 -160.160215 0.000000 BFGS: 158 11:46:54 -160.160215 0.000000 BFGS: 159 11:46:54 -160.160215 0.000000 BFGS: 160 11:46:54 -160.160215 0.000000 BFGS: 161 11:46:54 -160.160215 0.000000 BFGS: 162 11:46:54 -160.160215 0.000000 BFGS: 163 11:46:54 -160.160215 0.000000 BFGS: 164 11:46:54 -160.160215 0.000000 BFGS: 165 11:46:54 -160.160215 0.000000 BFGS: 166 11:46:54 -160.160215 0.000000 BFGS: 167 11:46:54 -160.160215 0.000000 BFGS: 168 11:46:54 -160.160215 0.000000 BFGS: 169 11:46:54 -160.160215 0.000000 BFGS: 170 11:46:54 -160.160215 0.000000 BFGS: 171 11:46:54 -160.160215 0.000000 BFGS: 172 11:46:54 -160.160215 0.000000 BFGS: 173 11:46:54 -160.160215 0.000000 BFGS: 174 11:46:54 -160.160215 0.000000 BFGS: 175 11:46:54 -160.160215 0.000000 BFGS: 176 11:46:54 -160.160215 0.000000 BFGS: 177 11:46:54 -160.160215 0.000000 BFGS: 178 11:46:54 -160.160215 0.000000 BFGS: 179 11:46:54 -160.160215 0.000000 BFGS: 180 11:46:54 -160.160215 0.000000 BFGS: 181 11:46:54 -160.160215 0.000000 BFGS: 182 11:46:54 -160.160215 0.000000 BFGS: 183 11:46:54 -160.160215 0.000000 BFGS: 184 11:46:54 -160.160215 0.000000 BFGS: 185 11:46:54 -160.160215 0.000000 BFGS: 186 11:46:54 -160.160215 0.000000 BFGS: 187 11:46:54 -160.160215 0.000000 BFGS: 188 11:46:54 -160.160215 0.000000 BFGS: 189 11:46:54 -160.160215 0.000000 BFGS: 190 11:46:54 -160.160215 0.000000 BFGS: 191 11:46:54 -160.160215 0.000000 BFGS: 192 11:46:54 -160.160215 0.000000 BFGS: 193 11:46:54 -160.160215 0.000000 Minimization converged after 193 steps. Maximum force component: 9.736773476510579e-09 eV/Angstrom Maximum stress component: 1.2656536197782528e-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', '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', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 2.88461537e-02] [3.33333330e-01 6.66666670e-01 1.44230769e-01] [3.33333330e-01 6.66666670e-01 2.59615384e-01] [3.33333330e-01 6.66666670e-01 9.51923077e-01] [3.33333330e-01 6.66666670e-01 3.75000000e-01] [3.33333330e-01 6.66666670e-01 7.98076923e-01] [3.33333330e-01 6.66666670e-01 7.21153846e-01] [3.33333330e-01 6.66666670e-01 5.28846154e-01] [3.33333330e-01 6.66666670e-01 6.05769231e-01] [9.99999997e-01 3.33333342e-09 4.90384615e-01] [9.99999997e-01 3.33333342e-09 7.59615384e-01] [9.99999997e-01 3.33333342e-09 1.05769231e-01] [9.99999997e-01 3.33333342e-09 8.75000000e-01] [9.99999997e-01 3.33333342e-09 4.13461538e-01] [9.99999997e-01 3.33333342e-09 6.44230769e-01] [9.99999997e-01 3.33333342e-09 9.90384615e-01] [9.99999997e-01 3.33333342e-09 2.98076923e-01] [9.99999997e-01 3.33333342e-09 2.21153846e-01] [6.66666663e-01 3.33333337e-01 8.36538461e-01] [6.66666663e-01 3.33333337e-01 6.73076922e-02] [6.66666663e-01 3.33333337e-01 1.82692308e-01] [6.66666663e-01 3.33333337e-01 3.36538461e-01] [6.66666663e-01 3.33333337e-01 4.51923077e-01] [6.66666663e-01 3.33333337e-01 5.67307692e-01] [6.66666663e-01 3.33333337e-01 6.82692307e-01] [6.66666663e-01 3.33333337e-01 9.13461538e-01] [3.33333330e-01 6.66666670e-01 2.30769231e-01] [3.33333330e-01 6.66666670e-01 3.46153846e-01] [3.33333330e-01 6.66666670e-01 1.15384615e-01] [3.33333330e-01 6.66666670e-01 5.00000000e-01] [3.33333330e-01 6.66666670e-01 1.00000000e+00] [3.33333330e-01 6.66666670e-01 5.76923077e-01] [3.33333330e-01 6.66666670e-01 6.92307692e-01] [3.33333330e-01 6.66666670e-01 7.69230769e-01] [3.33333330e-01 6.66666670e-01 9.23076923e-01] [9.99999997e-01 3.33333342e-09 8.46153846e-01] [9.99999997e-01 3.33333342e-09 9.61538461e-01] [9.99999997e-01 3.33333342e-09 3.84615384e-01] [9.99999997e-01 3.33333342e-09 4.61538461e-01] [9.99999997e-01 3.33333342e-09 6.15384615e-01] [9.99999997e-01 3.33333342e-09 7.30769231e-01] [9.99999997e-01 3.33333342e-09 1.92307692e-01] [9.99999997e-01 3.33333342e-09 7.69230768e-02] [9.99999997e-01 3.33333342e-09 2.69230769e-01] [6.66666663e-01 3.33333337e-01 6.53846154e-01] [6.66666663e-01 3.33333337e-01 5.38461538e-01] [6.66666663e-01 3.33333337e-01 3.84615384e-02] [6.66666663e-01 3.33333337e-01 8.07692308e-01] [6.66666663e-01 3.33333337e-01 4.23076923e-01] [6.66666663e-01 3.33333337e-01 8.84615384e-01] [6.66666663e-01 3.33333337e-01 1.53846154e-01] [6.66666663e-01 3.33333337e-01 3.07692308e-01]] cellpar = Cell([[3.8226184425122054, -1.018275639062137e-18, -1.7481101675330606e-18], [-1.9113092212561027, 3.3104846801904904, -3.5502678420154025e-18], [-3.7115491565989154e-17, -1.0846811788956287e-16, 81.15002710079173]]) forces = [[-9.40039248e-28 -2.74721642e-27 2.05531996e-09] [-3.68827662e-27 -1.07787990e-26 8.06411918e-09] [-1.57368877e-27 -4.61425687e-27 3.44953441e-09] [ 3.54767547e-28 1.03678994e-27 -7.75670613e-10] [-4.29351541e-30 -1.25475783e-29 9.38742496e-12] [-4.94551028e-28 -1.44529998e-27 1.08129591e-09] [-1.15951299e-29 -3.38861715e-29 2.53518157e-11] [-1.18307649e-27 -3.45748027e-27 2.58670127e-09] [ 1.96503693e-27 5.74271949e-27 -4.29639466e-09] [-1.35102249e-27 -3.94829383e-27 2.95390164e-09] [ 3.14102097e-27 9.16424019e-27 -6.85879796e-09] [ 7.11189385e-28 2.07841445e-27 -1.55495820e-09] [ 9.46192780e-28 2.76827348e-27 -2.07042245e-09] [ 1.10738160e-27 3.23626586e-27 -2.42120051e-09] [ 4.71074200e-28 1.37669016e-27 -1.02996572e-09] [-2.72399710e-27 -7.96074163e-27 5.95579984e-09] [-1.43413086e-27 -4.19117377e-27 3.13561138e-09] [ 2.03680623e-27 5.93722933e-27 -4.44452154e-09] [-3.40738091e-27 -9.95789570e-27 7.44996338e-09] [ 2.74049196e-27 8.00894700e-27 -5.99186451e-09] [ 9.11761974e-28 2.66457754e-27 -1.99349398e-09] [ 9.92571691e-28 2.90073979e-27 -2.17017790e-09] [-1.14193378e-28 -3.33724283e-28 2.49674606e-10] [ 6.98742270e-28 2.04203840e-27 -1.52774359e-09] [-4.45329653e-27 -1.30145304e-26 9.73677348e-09] [ 2.13799596e-27 6.24818339e-27 -4.67455564e-09] [ 1.22861186e-27 3.59055506e-27 -2.68626068e-09] [ 1.11242304e-27 3.25099921e-27 -2.43222321e-09] [-1.28375518e-27 -3.75170857e-27 2.80682710e-09] [ 8.46317143e-29 2.47331838e-28 -1.85040414e-10] [-2.59284430e-27 -7.59268655e-27 5.67783572e-09] [ 2.30394439e-27 6.73315914e-27 -5.03738847e-09] [-3.22568015e-27 -9.42688457e-27 7.05268934e-09] [ 7.47855729e-28 2.17033770e-27 -1.62633530e-09] [ 6.50927934e-28 1.90230345e-27 -1.42320140e-09] [-8.56816037e-28 -2.50400086e-27 1.87335912e-09] [-1.22050025e-27 -3.58208157e-27 2.67731622e-09] [ 1.06251103e-27 3.10513392e-27 -2.32309463e-09] [-1.81987910e-27 -5.31850320e-27 3.97901879e-09] [ 1.25432590e-27 3.65047076e-27 -2.73369145e-09] [ 4.26138459e-27 1.24689099e-26 -9.32596442e-09] [ 3.07676758e-27 8.99169522e-27 -6.72710401e-09] [ 2.51382699e-27 7.34653028e-27 -5.49627985e-09] [-1.12857165e-27 -3.29819268e-27 2.46753083e-09] [-1.74235987e-27 -5.09195724e-27 3.80952925e-09] [-1.03679044e-27 -3.02996680e-27 2.26685862e-09] [ 2.93997719e-27 8.59193233e-27 -6.42802286e-09] [-2.21149511e-27 -6.46298087e-27 4.83525558e-09] [ 3.54849810e-28 1.03703035e-27 -7.75850474e-10] [ 2.83602679e-27 8.28433457e-27 -6.19854598e-09] [-2.55688840e-27 -7.47237502e-27 5.59043014e-09] [-1.56360005e-27 -4.56954083e-27 3.41868532e-09]] stress = [ 1.26565362e-11 1.26565362e-11 5.92920204e-13 6.45893552e-29 -7.51382566e-29 3.39786314e-28] energy per atom = -3.0800041305459014 =============================================== 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