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 12:06:50 -160.064558 0.204342 BFGS: 1 12:06:50 -160.066432 0.202858 BFGS: 2 12:06:50 -160.091086 0.174403 BFGS: 3 12:06:51 -160.108224 0.186621 BFGS: 4 12:06:51 -160.122341 0.224414 BFGS: 5 12:06:51 -160.134831 0.226971 BFGS: 6 12:06:51 -160.145659 0.198477 BFGS: 7 12:06:51 -160.154003 0.138548 BFGS: 8 12:06:51 -160.157842 0.089237 BFGS: 9 12:06:51 -160.158796 0.067778 BFGS: 10 12:06:51 -160.159584 0.051422 BFGS: 11 12:06:51 -160.159844 0.043986 BFGS: 12 12:06:51 -160.160045 0.022165 BFGS: 13 12:06:51 -160.160116 0.011039 BFGS: 14 12:06:51 -160.160137 0.009499 BFGS: 15 12:06:51 -160.160144 0.007011 BFGS: 16 12:06:51 -160.160152 0.003648 BFGS: 17 12:06:51 -160.160157 0.004282 BFGS: 18 12:06:51 -160.160160 0.003434 BFGS: 19 12:06:51 -160.160161 0.002502 BFGS: 20 12:06:51 -160.160162 0.002618 BFGS: 21 12:06:51 -160.160163 0.002777 BFGS: 22 12:06:51 -160.160164 0.002928 BFGS: 23 12:06:51 -160.160165 0.003039 BFGS: 24 12:06:51 -160.160167 0.003088 BFGS: 25 12:06:51 -160.160170 0.002765 BFGS: 26 12:06:51 -160.160172 0.002830 BFGS: 27 12:06:51 -160.160174 0.003263 BFGS: 28 12:06:51 -160.160177 0.003220 BFGS: 29 12:06:51 -160.160181 0.003924 BFGS: 30 12:06:51 -160.160186 0.003896 BFGS: 31 12:06:51 -160.160190 0.003773 BFGS: 32 12:06:51 -160.160194 0.002990 BFGS: 33 12:06:51 -160.160196 0.002735 BFGS: 34 12:06:51 -160.160199 0.003203 BFGS: 35 12:06:52 -160.160202 0.004437 BFGS: 36 12:06:52 -160.160205 0.004524 BFGS: 37 12:06:52 -160.160209 0.002987 BFGS: 38 12:06:52 -160.160211 0.001814 BFGS: 39 12:06:52 -160.160212 0.001624 BFGS: 40 12:06:52 -160.160213 0.001440 BFGS: 41 12:06:52 -160.160214 0.001318 BFGS: 42 12:06:52 -160.160214 0.001020 BFGS: 43 12:06:52 -160.160215 0.000664 BFGS: 44 12:06:52 -160.160215 0.000579 BFGS: 45 12:06:52 -160.160215 0.000374 BFGS: 46 12:06:52 -160.160215 0.000318 BFGS: 47 12:06:53 -160.160215 0.000313 BFGS: 48 12:06:53 -160.160215 0.000306 BFGS: 49 12:06:53 -160.160215 0.000242 BFGS: 50 12:06:53 -160.160215 0.000164 BFGS: 51 12:06:53 -160.160215 0.000139 BFGS: 52 12:06:53 -160.160215 0.000130 BFGS: 53 12:06:53 -160.160215 0.000112 BFGS: 54 12:06:53 -160.160215 0.000132 BFGS: 55 12:06:53 -160.160215 0.000129 BFGS: 56 12:06:53 -160.160215 0.000110 BFGS: 57 12:06:53 -160.160215 0.000089 BFGS: 58 12:06:53 -160.160215 0.000103 BFGS: 59 12:06:53 -160.160215 0.000122 BFGS: 60 12:06:53 -160.160215 0.000101 BFGS: 61 12:06:53 -160.160215 0.000057 BFGS: 62 12:06:53 -160.160215 0.000043 BFGS: 63 12:06:53 -160.160215 0.000044 BFGS: 64 12:06:53 -160.160215 0.000046 BFGS: 65 12:06:53 -160.160215 0.000042 BFGS: 66 12:06:53 -160.160215 0.000031 BFGS: 67 12:06:53 -160.160215 0.000030 BFGS: 68 12:06:53 -160.160215 0.000030 BFGS: 69 12:06:53 -160.160215 0.000028 BFGS: 70 12:06:53 -160.160215 0.000030 BFGS: 71 12:06:53 -160.160215 0.000031 BFGS: 72 12:06:53 -160.160215 0.000023 BFGS: 73 12:06:53 -160.160215 0.000020 BFGS: 74 12:06:54 -160.160215 0.000019 BFGS: 75 12:06:54 -160.160215 0.000024 BFGS: 76 12:06:54 -160.160215 0.000035 BFGS: 77 12:06:54 -160.160215 0.000034 BFGS: 78 12:06:54 -160.160215 0.000020 BFGS: 79 12:06:54 -160.160215 0.000010 BFGS: 80 12:06:54 -160.160215 0.000008 BFGS: 81 12:06:54 -160.160215 0.000008 BFGS: 82 12:06:54 -160.160215 0.000015 BFGS: 83 12:06:54 -160.160215 0.000023 BFGS: 84 12:06:54 -160.160215 0.000030 BFGS: 85 12:06:54 -160.160215 0.000031 BFGS: 86 12:06:54 -160.160215 0.000020 BFGS: 87 12:06:54 -160.160215 0.000009 BFGS: 88 12:06:54 -160.160215 0.000004 BFGS: 89 12:06:54 -160.160215 0.000002 BFGS: 90 12:06:54 -160.160215 0.000002 BFGS: 91 12:06:54 -160.160215 0.000002 BFGS: 92 12:06:54 -160.160215 0.000004 BFGS: 93 12:06:54 -160.160215 0.000005 BFGS: 94 12:06:54 -160.160215 0.000006 BFGS: 95 12:06:54 -160.160215 0.000006 BFGS: 96 12:06:54 -160.160215 0.000006 BFGS: 97 12:06:54 -160.160215 0.000006 BFGS: 98 12:06:54 -160.160215 0.000010 BFGS: 99 12:06:55 -160.160215 0.000014 BFGS: 100 12:06:55 -160.160215 0.000015 BFGS: 101 12:06:55 -160.160215 0.000012 BFGS: 102 12:06:55 -160.160215 0.000005 BFGS: 103 12:06:55 -160.160215 0.000003 BFGS: 104 12:06:55 -160.160215 0.000002 BFGS: 105 12:06:55 -160.160215 0.000002 BFGS: 106 12:06:55 -160.160215 0.000001 BFGS: 107 12:06:55 -160.160215 0.000001 BFGS: 108 12:06:55 -160.160215 0.000000 BFGS: 109 12:06:55 -160.160215 0.000000 BFGS: 110 12:06:55 -160.160215 0.000000 BFGS: 111 12:06:56 -160.160215 0.000000 BFGS: 112 12:06:56 -160.160215 0.000000 BFGS: 113 12:06:56 -160.160215 0.000000 BFGS: 114 12:06:56 -160.160215 0.000000 BFGS: 115 12:06:56 -160.160215 0.000000 BFGS: 116 12:06:56 -160.160215 0.000000 BFGS: 117 12:06:56 -160.160215 0.000000 BFGS: 118 12:06:56 -160.160215 0.000000 BFGS: 119 12:06:56 -160.160215 0.000000 BFGS: 120 12:06:56 -160.160215 0.000000 BFGS: 121 12:06:56 -160.160215 0.000000 BFGS: 122 12:06:56 -160.160215 0.000000 BFGS: 123 12:06:56 -160.160215 0.000000 BFGS: 124 12:06:56 -160.160215 0.000000 BFGS: 125 12:06:56 -160.160215 0.000000 BFGS: 126 12:06:56 -160.160215 0.000000 BFGS: 127 12:06:56 -160.160215 0.000000 BFGS: 128 12:06:56 -160.160215 0.000000 BFGS: 129 12:06:56 -160.160215 0.000000 BFGS: 130 12:06:56 -160.160215 0.000000 BFGS: 131 12:06:56 -160.160215 0.000000 BFGS: 132 12:06:56 -160.160215 0.000000 BFGS: 133 12:06:56 -160.160215 0.000000 BFGS: 134 12:06:56 -160.160215 0.000000 BFGS: 135 12:06:56 -160.160215 0.000000 BFGS: 136 12:06:56 -160.160215 0.000000 BFGS: 137 12:06:57 -160.160215 0.000000 BFGS: 138 12:06:57 -160.160215 0.000000 BFGS: 139 12:06:57 -160.160215 0.000000 BFGS: 140 12:06:57 -160.160215 0.000000 Minimization converged after 140 steps. Maximum force component: 9.582130540419787e-09 eV/Angstrom Maximum stress component: 1.2575454742891966e-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([[3.8226184425164487, -2.1776438792667967e-18, -3.0682430540134647e-18], [-1.9113092212582243, 3.310484680194155, -6.281812004808781e-18], [-6.515223522397186e-17, -1.916409865861171e-16, 81.15002710115657]]) forces = [[ 6.46774781e-27 1.90244520e-26 -8.05586959e-09] [ 1.70246812e-27 5.00769727e-27 -2.12050030e-09] [ 5.48644151e-27 1.61380045e-26 -6.83360863e-09] [ 5.70274278e-27 1.67742403e-26 -7.10302156e-09] [-5.99735348e-28 -1.76408182e-27 7.46997238e-10] [-2.99073275e-27 -8.79704240e-27 3.72509160e-09] [-7.85432664e-28 -2.31029818e-27 9.78291562e-10] [-1.77287657e-28 -5.21479906e-28 2.20819718e-10] [-4.97228985e-27 -1.46409700e-26 6.19821766e-09] [-6.59119083e-28 -1.93875515e-27 8.20962340e-10] [ 2.89977731e-27 8.52950299e-27 -3.61180252e-09] [-2.33519195e-27 -6.86881253e-27 2.90858617e-09] [-6.18325834e-27 -1.81876450e-26 7.70152520e-09] [-1.12605225e-27 -3.31986244e-27 1.40505248e-09] [ 6.08853021e-27 1.79090085e-26 -7.58353708e-09] [-2.95641441e-27 -8.69609725e-27 3.68234656e-09] [-5.47903859e-27 -1.61162293e-26 6.82438796e-09] [-1.81724572e-27 -5.34530798e-27 2.26346094e-09] [ 1.15059205e-27 3.38439035e-27 -1.43311394e-09] [-1.57430148e-27 -4.63070359e-27 1.96086301e-09] [ 1.61900836e-27 4.76220589e-27 -2.01654742e-09] [ 1.08775005e-27 3.19954475e-27 -1.35484140e-09] [-1.27453901e-27 -3.74897211e-27 1.58749542e-09] [ 1.94582761e-27 5.72352309e-27 -2.42361544e-09] [ 4.60344473e-28 1.35407279e-27 -5.73379660e-10] [-2.67053024e-27 -7.85518791e-27 3.32626503e-09] [-9.68899940e-28 -2.84995503e-27 1.20680827e-09] [ 6.48195380e-27 1.90662380e-26 -8.07356378e-09] [ 4.55414874e-27 1.33957270e-26 -5.67239623e-09] [ 2.08546251e-27 6.13424991e-27 -2.59753696e-09] [-1.21286750e-27 -3.58287806e-27 1.51568874e-09] [-2.59294551e-27 -7.62697754e-27 3.22962977e-09] [ 1.33637619e-27 3.93086209e-27 -1.66451640e-09] [ 5.90870917e-28 1.73800768e-27 -7.35956192e-10] [-8.59951907e-30 -4.06035126e-29 1.57190302e-11] [ 3.16705417e-28 9.31568018e-28 -3.94470782e-10] [-6.15360198e-28 -1.81004128e-27 7.66458688e-10] [-5.21479248e-28 -1.53389668e-27 6.49525760e-10] [ 2.39223690e-27 7.03660646e-27 -2.97963820e-09] [ 1.44823929e-27 4.24459139e-27 -1.79883895e-09] [ 3.05811097e-27 8.99523095e-27 -3.80901418e-09] [-6.12332380e-27 -1.80113516e-26 7.62687405e-09] [-9.07262600e-28 -2.66865287e-27 1.13003620e-09] [-1.68328571e-27 -4.95127347e-27 2.09660774e-09] [-2.55519549e-27 -7.51593838e-27 3.18261043e-09] [-7.69312402e-27 -2.26288150e-26 9.58213054e-09] [-5.58549753e-28 -1.64293712e-27 6.95698735e-10] [-6.13148756e-28 -1.80353647e-27 7.63704239e-10] [ 1.55994918e-27 4.58848723e-27 -1.94298657e-09] [ 1.87298539e-27 5.50926253e-27 -2.33288720e-09] [-2.85195389e-27 -8.38883357e-27 3.55223631e-09] [ 4.21698854e-27 1.24039926e-26 -5.25244810e-09]] stress = [ 1.25754547e-11 1.25754547e-11 1.06030039e-11 1.52628484e-27 -2.53019904e-27 9.92540687e-28] energy per atom = -3.0800041305459036 =============================================== ==== 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 12:07:01 -160.062828 0.210017 BFGS: 1 12:07:01 -160.064829 0.206161 BFGS: 2 12:07:02 -160.087045 0.198381 BFGS: 3 12:07:02 -160.101919 0.262994 BFGS: 4 12:07:02 -160.116814 0.292709 BFGS: 5 12:07:02 -160.131797 0.272518 BFGS: 6 12:07:02 -160.145130 0.213601 BFGS: 7 12:07:02 -160.154506 0.121025 BFGS: 8 12:07:02 -160.157441 0.072167 BFGS: 9 12:07:02 -160.158250 0.051866 BFGS: 10 12:07:02 -160.159360 0.043478 BFGS: 11 12:07:02 -160.159794 0.036880 BFGS: 12 12:07:02 -160.160045 0.019122 BFGS: 13 12:07:02 -160.160111 0.011950 BFGS: 14 12:07:02 -160.160132 0.008578 BFGS: 15 12:07:02 -160.160144 0.005948 BFGS: 16 12:07:03 -160.160158 0.006946 BFGS: 17 12:07:03 -160.160170 0.007841 BFGS: 18 12:07:03 -160.160177 0.005503 BFGS: 19 12:07:03 -160.160180 0.003078 BFGS: 20 12:07:03 -160.160182 0.002763 BFGS: 21 12:07:03 -160.160184 0.002161 BFGS: 22 12:07:03 -160.160185 0.002548 BFGS: 23 12:07:03 -160.160186 0.002182 BFGS: 24 12:07:03 -160.160187 0.002242 BFGS: 25 12:07:03 -160.160188 0.002137 BFGS: 26 12:07:03 -160.160188 0.001971 BFGS: 27 12:07:03 -160.160188 0.001775 BFGS: 28 12:07:03 -160.160189 0.002184 BFGS: 29 12:07:03 -160.160190 0.002825 BFGS: 30 12:07:03 -160.160192 0.002849 BFGS: 31 12:07:03 -160.160193 0.002840 BFGS: 32 12:07:03 -160.160195 0.002802 BFGS: 33 12:07:03 -160.160197 0.003835 BFGS: 34 12:07:03 -160.160200 0.004277 BFGS: 35 12:07:04 -160.160204 0.003641 BFGS: 36 12:07:04 -160.160207 0.002685 BFGS: 37 12:07:04 -160.160209 0.002091 BFGS: 38 12:07:04 -160.160210 0.002054 BFGS: 39 12:07:04 -160.160211 0.001976 BFGS: 40 12:07:04 -160.160212 0.001630 BFGS: 41 12:07:04 -160.160212 0.001755 BFGS: 42 12:07:04 -160.160213 0.001572 BFGS: 43 12:07:04 -160.160213 0.001152 BFGS: 44 12:07:04 -160.160213 0.000855 BFGS: 45 12:07:04 -160.160214 0.001131 BFGS: 46 12:07:04 -160.160214 0.001210 BFGS: 47 12:07:04 -160.160214 0.000987 BFGS: 48 12:07:04 -160.160214 0.000674 BFGS: 49 12:07:04 -160.160215 0.000510 BFGS: 50 12:07:04 -160.160215 0.000464 BFGS: 51 12:07:04 -160.160215 0.000409 BFGS: 52 12:07:04 -160.160215 0.000348 BFGS: 53 12:07:05 -160.160215 0.000234 BFGS: 54 12:07:05 -160.160215 0.000204 BFGS: 55 12:07:05 -160.160215 0.000172 BFGS: 56 12:07:05 -160.160215 0.000105 BFGS: 57 12:07:05 -160.160215 0.000114 BFGS: 58 12:07:05 -160.160215 0.000143 BFGS: 59 12:07:05 -160.160215 0.000133 BFGS: 60 12:07:05 -160.160215 0.000093 BFGS: 61 12:07:05 -160.160215 0.000084 BFGS: 62 12:07:05 -160.160215 0.000110 BFGS: 63 12:07:05 -160.160215 0.000126 BFGS: 64 12:07:05 -160.160215 0.000136 BFGS: 65 12:07:05 -160.160215 0.000152 BFGS: 66 12:07:05 -160.160215 0.000122 BFGS: 67 12:07:05 -160.160215 0.000085 BFGS: 68 12:07:05 -160.160215 0.000059 BFGS: 69 12:07:05 -160.160215 0.000046 BFGS: 70 12:07:05 -160.160215 0.000058 BFGS: 71 12:07:06 -160.160215 0.000073 BFGS: 72 12:07:06 -160.160215 0.000076 BFGS: 73 12:07:06 -160.160215 0.000062 BFGS: 74 12:07:06 -160.160215 0.000039 BFGS: 75 12:07:06 -160.160215 0.000021 BFGS: 76 12:07:06 -160.160215 0.000015 BFGS: 77 12:07:06 -160.160215 0.000016 BFGS: 78 12:07:06 -160.160215 0.000021 BFGS: 79 12:07:06 -160.160215 0.000032 BFGS: 80 12:07:06 -160.160215 0.000038 BFGS: 81 12:07:06 -160.160215 0.000032 BFGS: 82 12:07:06 -160.160215 0.000023 BFGS: 83 12:07:06 -160.160215 0.000023 BFGS: 84 12:07:06 -160.160215 0.000021 BFGS: 85 12:07:06 -160.160215 0.000015 BFGS: 86 12:07:06 -160.160215 0.000009 BFGS: 87 12:07:06 -160.160215 0.000004 BFGS: 88 12:07:06 -160.160215 0.000003 BFGS: 89 12:07:07 -160.160215 0.000003 BFGS: 90 12:07:07 -160.160215 0.000002 BFGS: 91 12:07:07 -160.160215 0.000001 BFGS: 92 12:07:07 -160.160215 0.000001 BFGS: 93 12:07:07 -160.160215 0.000001 BFGS: 94 12:07:07 -160.160215 0.000001 BFGS: 95 12:07:07 -160.160215 0.000001 BFGS: 96 12:07:07 -160.160215 0.000001 BFGS: 97 12:07:07 -160.160215 0.000002 BFGS: 98 12:07:07 -160.160215 0.000003 BFGS: 99 12:07:07 -160.160215 0.000002 BFGS: 100 12:07:07 -160.160215 0.000002 BFGS: 101 12:07:07 -160.160215 0.000003 BFGS: 102 12:07:07 -160.160215 0.000004 BFGS: 103 12:07:07 -160.160215 0.000004 BFGS: 104 12:07:07 -160.160215 0.000003 BFGS: 105 12:07:07 -160.160215 0.000002 BFGS: 106 12:07:07 -160.160215 0.000003 BFGS: 107 12:07:07 -160.160215 0.000003 BFGS: 108 12:07:07 -160.160215 0.000003 BFGS: 109 12:07:07 -160.160215 0.000002 BFGS: 110 12:07:07 -160.160215 0.000001 BFGS: 111 12:07:07 -160.160215 0.000001 BFGS: 112 12:07:07 -160.160215 0.000001 BFGS: 113 12:07:07 -160.160215 0.000001 BFGS: 114 12:07:08 -160.160215 0.000000 BFGS: 115 12:07:08 -160.160215 0.000000 BFGS: 116 12:07:08 -160.160215 0.000000 BFGS: 117 12:07:08 -160.160215 0.000000 BFGS: 118 12:07:08 -160.160215 0.000000 BFGS: 119 12:07:08 -160.160215 0.000000 BFGS: 120 12:07:08 -160.160215 0.000000 BFGS: 121 12:07:08 -160.160215 0.000000 BFGS: 122 12:07:08 -160.160215 0.000000 BFGS: 123 12:07:08 -160.160215 0.000000 BFGS: 124 12:07:08 -160.160215 0.000000 BFGS: 125 12:07:08 -160.160215 0.000000 BFGS: 126 12:07:08 -160.160215 0.000000 BFGS: 127 12:07:08 -160.160215 0.000000 BFGS: 128 12:07:08 -160.160215 0.000000 BFGS: 129 12:07:08 -160.160215 0.000000 BFGS: 130 12:07:08 -160.160215 0.000000 BFGS: 131 12:07:08 -160.160215 0.000000 BFGS: 132 12:07:08 -160.160215 0.000000 BFGS: 133 12:07:08 -160.160215 0.000000 BFGS: 134 12:07:08 -160.160215 0.000000 BFGS: 135 12:07:08 -160.160215 0.000000 BFGS: 136 12:07:08 -160.160215 0.000000 BFGS: 137 12:07:08 -160.160215 0.000000 BFGS: 138 12:07:08 -160.160215 0.000000 BFGS: 139 12:07:08 -160.160215 0.000000 BFGS: 140 12:07:09 -160.160215 0.000000 BFGS: 141 12:07:09 -160.160215 0.000000 BFGS: 142 12:07:09 -160.160215 0.000000 BFGS: 143 12:07:09 -160.160215 0.000000 BFGS: 144 12:07:09 -160.160215 0.000000 BFGS: 145 12:07:09 -160.160215 0.000000 BFGS: 146 12:07:09 -160.160215 0.000000 BFGS: 147 12:07:09 -160.160215 0.000000 BFGS: 148 12:07:09 -160.160215 0.000000 BFGS: 149 12:07:09 -160.160215 0.000000 Minimization converged after 149 steps. Maximum force component: 9.356573895389405e-09 eV/Angstrom Maximum stress component: 1.2559641446269872e-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 = [[1.93523069e-35 1.27261479e-35 6.73076919e-02] [5.66802892e-35 0.00000000e+00 7.59615384e-01] [6.53788107e-35 0.00000000e+00 6.44230769e-01] [7.94708172e-35 5.81766759e-35 8.75000000e-01] [0.00000000e+00 0.00000000e+00 9.90384615e-01] [0.00000000e+00 0.00000000e+00 5.28846153e-01] [3.87611340e-35 1.45441690e-35 4.13461538e-01] [1.43961535e-35 0.00000000e+00 2.98076923e-01] [1.23520512e-35 0.00000000e+00 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] [1.52573875e-35 0.00000000e+00 3.84615384e-01] [3.62124070e-35 0.00000000e+00 2.69230769e-01] [4.28843136e-35 2.90883380e-35 5.00000000e-01] [1.54444358e-35 7.27208449e-36 1.53846153e-01] [4.70922736e-36 2.72703168e-36 3.84615380e-02] [7.94708172e-35 5.81766759e-35 6.15384615e-01] [1.10959867e-34 5.81766759e-35 7.30769230e-01] [2.32426905e-35 0.00000000e+00 8.46153846e-01] [6.68751974e-35 5.81766759e-35 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([[3.822618442459662, -6.069537959853446e-18, -8.228530319206253e-21], [-1.911309221229831, 3.310484680144971, -1.6457060638412518e-20], [-1.7468513692063132e-19, -5.042725541227654e-19, 81.1500270998799]]) forces = [[-9.70185702e-30 -2.80068488e-29 4.50700027e-09] [ 1.08655905e-29 3.13662579e-29 -5.04761296e-09] [ 1.72553500e-29 4.98119048e-29 -8.01597746e-09] [ 1.22344078e-31 3.53176932e-31 -5.68349742e-11] [-3.17478651e-30 5.92391643e-30 -3.92962676e-10] [-2.19595126e-31 -6.33916525e-31 1.02012974e-10] [ 3.69847297e-30 1.06765718e-29 -1.71812661e-09] [ 6.26085080e-31 1.80735195e-30 -2.90847992e-10] [ 8.97701141e-30 2.59143998e-29 -4.17027305e-09] [ 6.81843308e-30 1.96831209e-29 -3.16750491e-09] [-2.01411441e-29 -5.81424749e-29 9.35657390e-09] [-2.92749952e-31 -8.45096317e-31 1.35997068e-10] [ 7.50595043e-30 2.16678125e-29 -3.48689128e-09] [-1.08378048e-30 4.41576307e-30 -4.30434787e-10] [-1.88371051e-29 -5.43780385e-29 8.75078221e-09] [-1.19912463e-29 -3.46157464e-29 5.57053668e-09] [ 3.33011628e-31 9.61321764e-31 -1.54700641e-10] [ 8.59119301e-30 2.48006380e-29 -3.99104101e-09] [-1.24644549e-29 -3.59817819e-29 5.79036586e-09] [-1.75106139e-30 -5.05487883e-30 8.13456038e-10] [-1.81807159e-29 -5.24832062e-29 8.44585646e-09] [ 1.47563546e-29 4.25979266e-29 -6.85506850e-09] [-1.45349189e-31 -4.19586968e-31 6.75220048e-11] [ 5.63015484e-30 1.62528571e-29 -2.61548994e-09] [ 6.51124317e-30 1.87963400e-29 -3.02479976e-09] [ 9.72782284e-30 2.80818057e-29 -4.51906270e-09] [ 9.34555651e-30 2.69782978e-29 -4.34148078e-09] [ 2.97946715e-30 2.36897165e-29 -3.25192286e-09] [-2.03188934e-30 -5.86555930e-30 9.43914738e-10] [ 1.72329207e-29 4.97471569e-29 -8.00555790e-09] [-7.34390615e-30 -2.12000310e-29 3.41161357e-09] [ 1.38654126e-29 4.00259985e-29 -6.44118113e-09] [ 1.41103379e-29 4.07330370e-29 -6.55496125e-09] [ 6.38994322e-30 1.84461772e-29 -2.96844983e-09] [ 4.94666068e-30 1.42797794e-29 -2.29797254e-09] [ 2.33076411e-30 6.72833644e-30 -1.08275709e-09] [-9.86713468e-30 -2.84839643e-29 4.58378006e-09] [-1.81871816e-29 -5.25018711e-29 8.44886010e-09] [-3.95435760e-30 -1.14152471e-29 1.83699788e-09] [-6.07773147e-30 -1.75448995e-29 2.82341178e-09] [ 2.48971766e-30 7.18719580e-30 -1.15659900e-09] [-9.50643109e-30 -2.74427028e-29 4.41621511e-09] [ 1.70000693e-31 -1.45979859e-29 1.78883673e-09] [-5.45301989e-30 -1.57415125e-29 2.53320185e-09] [-1.35747818e-30 -3.91870195e-30 6.30616850e-10] [ 4.05688728e-30 1.17112248e-29 -1.88462807e-09] [-1.69475708e-30 -4.89234230e-30 7.87299857e-10] [-6.15258028e-30 -1.77609694e-29 2.85818282e-09] [-6.73923958e-30 -1.94545089e-29 3.13071555e-09] [-6.85912308e-30 -1.98005828e-29 3.18640746e-09] [-7.25184775e-30 -2.09342812e-29 3.36884781e-09] [ 5.09281149e-30 1.47016804e-29 -2.36586694e-09]] stress = [-1.25596414e-11 -1.25596414e-11 -5.79466076e-12 -9.70791909e-27 -3.36292182e-27 2.78114684e-27] energy per atom = -3.080004130545909 =============================================== ==== 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 12:07:13 -160.065448 0.203927 BFGS: 1 12:07:13 -160.067310 0.202215 BFGS: 2 12:07:13 -160.091944 0.171443 BFGS: 3 12:07:13 -160.108882 0.199235 BFGS: 4 12:07:13 -160.122608 0.226414 BFGS: 5 12:07:14 -160.134687 0.220353 BFGS: 6 12:07:14 -160.145218 0.191577 BFGS: 7 12:07:14 -160.153443 0.134165 BFGS: 8 12:07:14 -160.157206 0.061955 BFGS: 9 12:07:14 -160.158272 0.042398 BFGS: 10 12:07:14 -160.159186 0.059095 BFGS: 11 12:07:14 -160.159589 0.047417 BFGS: 12 12:07:14 -160.159946 0.019756 BFGS: 13 12:07:14 -160.160078 0.010021 BFGS: 14 12:07:14 -160.160110 0.007451 BFGS: 15 12:07:14 -160.160119 0.004816 BFGS: 16 12:07:14 -160.160131 0.005022 BFGS: 17 12:07:14 -160.160141 0.004993 BFGS: 18 12:07:14 -160.160147 0.003617 BFGS: 19 12:07:14 -160.160150 0.002820 BFGS: 20 12:07:14 -160.160151 0.002779 BFGS: 21 12:07:14 -160.160153 0.002878 BFGS: 22 12:07:14 -160.160154 0.003034 BFGS: 23 12:07:14 -160.160156 0.003153 BFGS: 24 12:07:14 -160.160158 0.003136 BFGS: 25 12:07:14 -160.160159 0.002975 BFGS: 26 12:07:14 -160.160160 0.002766 BFGS: 27 12:07:14 -160.160161 0.002541 BFGS: 28 12:07:14 -160.160164 0.003003 BFGS: 29 12:07:14 -160.160168 0.004234 BFGS: 30 12:07:14 -160.160174 0.004911 BFGS: 31 12:07:14 -160.160180 0.004757 BFGS: 32 12:07:14 -160.160184 0.004755 BFGS: 33 12:07:14 -160.160188 0.003680 BFGS: 34 12:07:14 -160.160192 0.004781 BFGS: 35 12:07:14 -160.160198 0.006063 BFGS: 36 12:07:14 -160.160203 0.005616 BFGS: 37 12:07:14 -160.160207 0.003432 BFGS: 38 12:07:14 -160.160209 0.002066 BFGS: 39 12:07:14 -160.160210 0.001948 BFGS: 40 12:07:14 -160.160211 0.001911 BFGS: 41 12:07:14 -160.160212 0.001778 BFGS: 42 12:07:14 -160.160213 0.001524 BFGS: 43 12:07:14 -160.160214 0.001063 BFGS: 44 12:07:14 -160.160214 0.000914 BFGS: 45 12:07:14 -160.160214 0.000607 BFGS: 46 12:07:14 -160.160214 0.000685 BFGS: 47 12:07:14 -160.160214 0.000782 BFGS: 48 12:07:14 -160.160215 0.000737 BFGS: 49 12:07:14 -160.160215 0.000488 BFGS: 50 12:07:14 -160.160215 0.000428 BFGS: 51 12:07:14 -160.160215 0.000416 BFGS: 52 12:07:14 -160.160215 0.000330 BFGS: 53 12:07:14 -160.160215 0.000279 BFGS: 54 12:07:14 -160.160215 0.000175 BFGS: 55 12:07:14 -160.160215 0.000166 BFGS: 56 12:07:14 -160.160215 0.000150 BFGS: 57 12:07:14 -160.160215 0.000120 BFGS: 58 12:07:14 -160.160215 0.000120 BFGS: 59 12:07:14 -160.160215 0.000121 BFGS: 60 12:07:14 -160.160215 0.000087 BFGS: 61 12:07:14 -160.160215 0.000055 BFGS: 62 12:07:14 -160.160215 0.000068 BFGS: 63 12:07:14 -160.160215 0.000080 BFGS: 64 12:07:14 -160.160215 0.000086 BFGS: 65 12:07:14 -160.160215 0.000061 BFGS: 66 12:07:14 -160.160215 0.000026 BFGS: 67 12:07:14 -160.160215 0.000019 BFGS: 68 12:07:14 -160.160215 0.000017 BFGS: 69 12:07:14 -160.160215 0.000018 BFGS: 70 12:07:14 -160.160215 0.000024 BFGS: 71 12:07:14 -160.160215 0.000033 BFGS: 72 12:07:14 -160.160215 0.000037 BFGS: 73 12:07:14 -160.160215 0.000033 BFGS: 74 12:07:14 -160.160215 0.000019 BFGS: 75 12:07:14 -160.160215 0.000007 BFGS: 76 12:07:14 -160.160215 0.000004 BFGS: 77 12:07:14 -160.160215 0.000004 BFGS: 78 12:07:14 -160.160215 0.000004 BFGS: 79 12:07:14 -160.160215 0.000004 BFGS: 80 12:07:14 -160.160215 0.000004 BFGS: 81 12:07:14 -160.160215 0.000004 BFGS: 82 12:07:14 -160.160215 0.000004 BFGS: 83 12:07:14 -160.160215 0.000005 BFGS: 84 12:07:14 -160.160215 0.000007 BFGS: 85 12:07:14 -160.160215 0.000007 BFGS: 86 12:07:14 -160.160215 0.000007 BFGS: 87 12:07:14 -160.160215 0.000005 BFGS: 88 12:07:14 -160.160215 0.000004 BFGS: 89 12:07:14 -160.160215 0.000005 BFGS: 90 12:07:14 -160.160215 0.000005 BFGS: 91 12:07:14 -160.160215 0.000003 BFGS: 92 12:07:14 -160.160215 0.000002 BFGS: 93 12:07:14 -160.160215 0.000001 BFGS: 94 12:07:14 -160.160215 0.000001 BFGS: 95 12:07:14 -160.160215 0.000001 BFGS: 96 12:07:15 -160.160215 0.000002 BFGS: 97 12:07:15 -160.160215 0.000004 BFGS: 98 12:07:15 -160.160215 0.000006 BFGS: 99 12:07:15 -160.160215 0.000006 BFGS: 100 12:07:15 -160.160215 0.000005 BFGS: 101 12:07:15 -160.160215 0.000004 BFGS: 102 12:07:15 -160.160215 0.000003 BFGS: 103 12:07:15 -160.160215 0.000003 BFGS: 104 12:07:15 -160.160215 0.000004 BFGS: 105 12:07:15 -160.160215 0.000002 BFGS: 106 12:07:15 -160.160215 0.000002 BFGS: 107 12:07:15 -160.160215 0.000001 BFGS: 108 12:07:15 -160.160215 0.000001 BFGS: 109 12:07:15 -160.160215 0.000001 BFGS: 110 12:07:15 -160.160215 0.000000 BFGS: 111 12:07:15 -160.160215 0.000000 BFGS: 112 12:07:15 -160.160215 0.000000 BFGS: 113 12:07:15 -160.160215 0.000000 BFGS: 114 12:07:15 -160.160215 0.000000 BFGS: 115 12:07:15 -160.160215 0.000000 BFGS: 116 12:07:15 -160.160215 0.000000 BFGS: 117 12:07:15 -160.160215 0.000000 BFGS: 118 12:07:15 -160.160215 0.000000 BFGS: 119 12:07:15 -160.160215 0.000000 BFGS: 120 12:07:15 -160.160215 0.000000 BFGS: 121 12:07:15 -160.160215 0.000000 BFGS: 122 12:07:15 -160.160215 0.000000 BFGS: 123 12:07:15 -160.160215 0.000000 BFGS: 124 12:07:15 -160.160215 0.000000 BFGS: 125 12:07:15 -160.160215 0.000000 BFGS: 126 12:07:15 -160.160215 0.000000 BFGS: 127 12:07:15 -160.160215 0.000000 BFGS: 128 12:07:15 -160.160215 0.000000 BFGS: 129 12:07:15 -160.160215 0.000000 BFGS: 130 12:07:15 -160.160215 0.000000 BFGS: 131 12:07:15 -160.160215 0.000000 BFGS: 132 12:07:15 -160.160215 0.000000 BFGS: 133 12:07:15 -160.160215 0.000000 BFGS: 134 12:07:15 -160.160215 0.000000 BFGS: 135 12:07:15 -160.160215 0.000000 BFGS: 136 12:07:15 -160.160215 0.000000 BFGS: 137 12:07:15 -160.160215 0.000000 BFGS: 138 12:07:15 -160.160215 0.000000 BFGS: 139 12:07:15 -160.160215 0.000000 BFGS: 140 12:07:15 -160.160215 0.000000 BFGS: 141 12:07:15 -160.160215 0.000000 BFGS: 142 12:07:15 -160.160215 0.000000 BFGS: 143 12:07:15 -160.160215 0.000000 BFGS: 144 12:07:15 -160.160215 0.000000 BFGS: 145 12:07:15 -160.160215 0.000000 BFGS: 146 12:07:15 -160.160215 0.000000 BFGS: 147 12:07:15 -160.160215 0.000000 BFGS: 148 12:07:15 -160.160215 0.000000 BFGS: 149 12:07:15 -160.160215 0.000000 BFGS: 150 12:07:15 -160.160215 0.000000 BFGS: 151 12:07:15 -160.160215 0.000000 BFGS: 152 12:07:15 -160.160215 0.000000 BFGS: 153 12:07:15 -160.160215 0.000000 BFGS: 154 12:07:15 -160.160215 0.000000 BFGS: 155 12:07:15 -160.160215 0.000000 BFGS: 156 12:07:15 -160.160215 0.000000 BFGS: 157 12:07:15 -160.160215 0.000000 BFGS: 158 12:07:15 -160.160215 0.000000 BFGS: 159 12:07:15 -160.160215 0.000000 BFGS: 160 12:07:15 -160.160215 0.000000 BFGS: 161 12:07:15 -160.160215 0.000000 BFGS: 162 12:07:15 -160.160215 0.000000 BFGS: 163 12:07:15 -160.160215 0.000000 BFGS: 164 12:07:15 -160.160215 0.000000 BFGS: 165 12:07:15 -160.160215 0.000000 BFGS: 166 12:07:15 -160.160215 0.000000 BFGS: 167 12:07:15 -160.160215 0.000000 BFGS: 168 12:07:15 -160.160215 0.000000 BFGS: 169 12:07:15 -160.160215 0.000000 BFGS: 170 12:07:15 -160.160215 0.000000 BFGS: 171 12:07:15 -160.160215 0.000000 BFGS: 172 12:07:16 -160.160215 0.000000 BFGS: 173 12:07:16 -160.160215 0.000000 BFGS: 174 12:07:16 -160.160215 0.000000 BFGS: 175 12:07:16 -160.160215 0.000000 BFGS: 176 12:07:16 -160.160215 0.000000 BFGS: 177 12:07:16 -160.160215 0.000000 BFGS: 178 12:07:16 -160.160215 0.000000 BFGS: 179 12:07:16 -160.160215 0.000000 BFGS: 180 12:07:16 -160.160215 0.000000 BFGS: 181 12:07:16 -160.160215 0.000000 BFGS: 182 12:07:16 -160.160215 0.000000 Minimization converged after 182 steps. Maximum force component: 9.825583249800651e-09 eV/Angstrom Maximum stress component: 4.517145537688229e-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 2.13282193e-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([[3.822618442494477, 2.2166161118275862e-18, 2.292659306424332e-18], [-1.9113092212472385, 3.3104846801751107, 4.654026656975612e-18], [4.86764343608865e-17, 1.4220107351008312e-16, 81.15002710070438]]) forces = [[-4.10517281e-27 -1.19774332e-26 -6.83716074e-09] [-3.35613528e-28 -9.80445767e-28 -5.59511954e-10] [ 2.22464290e-27 6.49896839e-27 3.70877271e-09] [ 1.49702056e-27 4.37332629e-27 2.49573044e-09] [-2.63852407e-27 -7.70806163e-27 -4.39876714e-09] [-1.87223328e-27 -5.46945531e-27 -3.12125947e-09] [ 1.09445926e-28 3.04502384e-28 1.75757762e-10] [-5.73186422e-28 -1.67448018e-27 -9.55577258e-10] [ 1.15754740e-28 3.38160519e-28 1.92978397e-10] [-1.47515594e-27 -4.30945203e-27 -2.45927925e-09] [ 2.84777113e-27 8.31934625e-27 4.74760954e-09] [ 2.14659118e-27 6.27095173e-27 3.57865022e-09] [ 5.89370546e-27 1.72175973e-26 9.82558325e-09] [ 1.79882856e-27 5.25501416e-27 2.99888412e-09] [-1.96061728e-27 -5.72765622e-27 -3.26860723e-09] [-4.31432220e-27 -1.26036604e-26 -7.19254333e-09] [ 2.77217422e-27 8.09850096e-27 4.62157954e-09] [-2.25686202e-27 -6.59309183e-27 -3.76248623e-09] [-2.94018934e-27 -8.57410467e-27 -4.89497987e-09] [ 2.99409639e-27 8.74681408e-27 4.99155303e-09] [-4.62412457e-27 -1.35087027e-26 -7.70902469e-09] [ 1.05800516e-27 3.09080712e-27 1.76383395e-09] [ 1.44756222e-27 4.22884099e-27 2.41327687e-09] [-3.88346911e-28 -1.13449862e-27 -6.47425449e-10] [ 4.44814538e-28 1.29946052e-27 7.41564420e-10] [ 3.22515999e-27 9.40660468e-27 5.37006347e-09] [ 1.38545145e-28 4.04739350e-28 2.30973005e-10] [-9.51894924e-28 -2.78082160e-27 -1.58693421e-09] [ 3.18526706e-27 9.30529118e-27 5.31025971e-09] [ 8.16995931e-28 2.38673395e-27 1.36203982e-09] [-5.15904809e-27 -1.50714034e-26 -8.60081265e-09] [ 2.13389176e-28 6.23385224e-28 3.55747862e-10] [ 1.76787389e-27 5.16458465e-27 2.94727862e-09] [-2.60201923e-27 -7.60141809e-27 -4.33790877e-09] [ 1.92532594e-27 5.62455774e-27 3.20977192e-09] [-1.69423126e-27 -4.94944848e-27 -2.82450666e-09] [-2.71529340e-27 -7.93233196e-27 -4.52675172e-09] [ 1.44839212e-27 4.23126544e-27 2.41466043e-09] [-8.93992360e-29 -2.61166774e-28 -1.49040301e-10] [-1.18026265e-27 -3.44796446e-27 -1.96765328e-09] [ 1.96639790e-27 5.74454346e-27 3.27824429e-09] [-3.57381877e-27 -1.04403881e-26 -5.95802658e-09] [ 4.64388205e-27 1.35664212e-26 7.74196302e-09] [ 3.18880886e-27 9.31563803e-27 5.31616436e-09] [-5.57480891e-28 -1.62859877e-27 -9.29394069e-10] [-1.07434134e-27 -3.13853088e-27 -1.79106852e-09] [-2.14584872e-27 -6.26878273e-27 -3.57741244e-09] [-6.46186533e-29 -1.88773931e-28 -1.07727806e-10] [ 2.93697361e-28 8.57993822e-28 4.89632182e-10] [ 3.47537125e-27 1.01527881e-26 5.79390161e-09] [-3.65366586e-27 -1.06736497e-26 -6.09114220e-09] [ 1.30675194e-27 3.81748440e-27 2.17852759e-09]] stress = [ 4.51714554e-12 4.51714554e-12 1.67379152e-12 -1.84410262e-28 2.96904941e-28 4.06581770e-29] energy per atom = -3.080004130545909 =============================================== ==== 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 12:07:20 -160.065252 0.204058 BFGS: 1 12:07:20 -160.067127 0.202362 BFGS: 2 12:07:20 -160.091546 0.171790 BFGS: 3 12:07:20 -160.108133 0.192355 BFGS: 4 12:07:20 -160.121795 0.216989 BFGS: 5 12:07:20 -160.134084 0.203922 BFGS: 6 12:07:20 -160.144946 0.175368 BFGS: 7 12:07:20 -160.153425 0.120203 BFGS: 8 12:07:20 -160.157165 0.063296 BFGS: 9 12:07:20 -160.158212 0.044530 BFGS: 10 12:07:20 -160.159167 0.059039 BFGS: 11 12:07:20 -160.159596 0.046625 BFGS: 12 12:07:20 -160.159958 0.018952 BFGS: 13 12:07:20 -160.160082 0.011220 BFGS: 14 12:07:20 -160.160111 0.008013 BFGS: 15 12:07:20 -160.160120 0.004863 BFGS: 16 12:07:20 -160.160131 0.004864 BFGS: 17 12:07:20 -160.160142 0.005360 BFGS: 18 12:07:20 -160.160149 0.004282 BFGS: 19 12:07:20 -160.160152 0.003140 BFGS: 20 12:07:20 -160.160154 0.002738 BFGS: 21 12:07:20 -160.160155 0.002870 BFGS: 22 12:07:20 -160.160156 0.003031 BFGS: 23 12:07:20 -160.160158 0.003136 BFGS: 24 12:07:20 -160.160159 0.003096 BFGS: 25 12:07:20 -160.160161 0.002916 BFGS: 26 12:07:20 -160.160162 0.002695 BFGS: 27 12:07:20 -160.160163 0.002854 BFGS: 28 12:07:20 -160.160166 0.003325 BFGS: 29 12:07:20 -160.160169 0.004952 BFGS: 30 12:07:20 -160.160174 0.005354 BFGS: 31 12:07:20 -160.160179 0.004909 BFGS: 32 12:07:20 -160.160183 0.005631 BFGS: 33 12:07:20 -160.160188 0.005156 BFGS: 34 12:07:20 -160.160193 0.006350 BFGS: 35 12:07:20 -160.160200 0.007312 BFGS: 36 12:07:20 -160.160205 0.005106 BFGS: 37 12:07:20 -160.160208 0.002808 BFGS: 38 12:07:20 -160.160210 0.002068 BFGS: 39 12:07:20 -160.160211 0.002064 BFGS: 40 12:07:20 -160.160212 0.001984 BFGS: 41 12:07:20 -160.160213 0.001647 BFGS: 42 12:07:20 -160.160214 0.001195 BFGS: 43 12:07:20 -160.160214 0.000830 BFGS: 44 12:07:20 -160.160214 0.000750 BFGS: 45 12:07:20 -160.160214 0.000619 BFGS: 46 12:07:20 -160.160214 0.000622 BFGS: 47 12:07:20 -160.160214 0.000833 BFGS: 48 12:07:20 -160.160215 0.000800 BFGS: 49 12:07:20 -160.160215 0.000525 BFGS: 50 12:07:20 -160.160215 0.000439 BFGS: 51 12:07:20 -160.160215 0.000461 BFGS: 52 12:07:20 -160.160215 0.000391 BFGS: 53 12:07:20 -160.160215 0.000341 BFGS: 54 12:07:20 -160.160215 0.000235 BFGS: 55 12:07:20 -160.160215 0.000195 BFGS: 56 12:07:20 -160.160215 0.000130 BFGS: 57 12:07:20 -160.160215 0.000098 BFGS: 58 12:07:20 -160.160215 0.000102 BFGS: 59 12:07:20 -160.160215 0.000114 BFGS: 60 12:07:20 -160.160215 0.000093 BFGS: 61 12:07:20 -160.160215 0.000058 BFGS: 62 12:07:20 -160.160215 0.000074 BFGS: 63 12:07:20 -160.160215 0.000102 BFGS: 64 12:07:20 -160.160215 0.000110 BFGS: 65 12:07:20 -160.160215 0.000083 BFGS: 66 12:07:20 -160.160215 0.000060 BFGS: 67 12:07:20 -160.160215 0.000032 BFGS: 68 12:07:20 -160.160215 0.000030 BFGS: 69 12:07:20 -160.160215 0.000028 BFGS: 70 12:07:20 -160.160215 0.000033 BFGS: 71 12:07:20 -160.160215 0.000039 BFGS: 72 12:07:20 -160.160215 0.000059 BFGS: 73 12:07:20 -160.160215 0.000067 BFGS: 74 12:07:20 -160.160215 0.000043 BFGS: 75 12:07:20 -160.160215 0.000015 BFGS: 76 12:07:21 -160.160215 0.000011 BFGS: 77 12:07:21 -160.160215 0.000010 BFGS: 78 12:07:21 -160.160215 0.000015 BFGS: 79 12:07:21 -160.160215 0.000019 BFGS: 80 12:07:21 -160.160215 0.000021 BFGS: 81 12:07:21 -160.160215 0.000017 BFGS: 82 12:07:21 -160.160215 0.000016 BFGS: 83 12:07:21 -160.160215 0.000016 BFGS: 84 12:07:21 -160.160215 0.000017 BFGS: 85 12:07:21 -160.160215 0.000013 BFGS: 86 12:07:21 -160.160215 0.000008 BFGS: 87 12:07:21 -160.160215 0.000004 BFGS: 88 12:07:21 -160.160215 0.000002 BFGS: 89 12:07:21 -160.160215 0.000002 BFGS: 90 12:07:21 -160.160215 0.000002 BFGS: 91 12:07:21 -160.160215 0.000002 BFGS: 92 12:07:21 -160.160215 0.000001 BFGS: 93 12:07:21 -160.160215 0.000001 BFGS: 94 12:07:21 -160.160215 0.000001 BFGS: 95 12:07:21 -160.160215 0.000001 BFGS: 96 12:07:21 -160.160215 0.000002 BFGS: 97 12:07:21 -160.160215 0.000002 BFGS: 98 12:07:21 -160.160215 0.000002 BFGS: 99 12:07:21 -160.160215 0.000002 BFGS: 100 12:07:21 -160.160215 0.000002 BFGS: 101 12:07:21 -160.160215 0.000003 BFGS: 102 12:07:21 -160.160215 0.000003 BFGS: 103 12:07:21 -160.160215 0.000004 BFGS: 104 12:07:21 -160.160215 0.000004 BFGS: 105 12:07:21 -160.160215 0.000004 BFGS: 106 12:07:21 -160.160215 0.000002 BFGS: 107 12:07:21 -160.160215 0.000002 BFGS: 108 12:07:21 -160.160215 0.000002 BFGS: 109 12:07:21 -160.160215 0.000001 BFGS: 110 12:07:21 -160.160215 0.000001 BFGS: 111 12:07:21 -160.160215 0.000001 BFGS: 112 12:07:21 -160.160215 0.000001 BFGS: 113 12:07:21 -160.160215 0.000001 BFGS: 114 12:07:21 -160.160215 0.000001 BFGS: 115 12:07:21 -160.160215 0.000001 BFGS: 116 12:07:21 -160.160215 0.000001 BFGS: 117 12:07:21 -160.160215 0.000001 BFGS: 118 12:07:21 -160.160215 0.000001 BFGS: 119 12:07:21 -160.160215 0.000001 BFGS: 120 12:07:21 -160.160215 0.000001 BFGS: 121 12:07:21 -160.160215 0.000000 BFGS: 122 12:07:21 -160.160215 0.000000 BFGS: 123 12:07:21 -160.160215 0.000000 BFGS: 124 12:07:21 -160.160215 0.000000 BFGS: 125 12:07:21 -160.160215 0.000000 BFGS: 126 12:07:21 -160.160215 0.000000 BFGS: 127 12:07:21 -160.160215 0.000000 BFGS: 128 12:07:21 -160.160215 0.000000 BFGS: 129 12:07:21 -160.160215 0.000000 BFGS: 130 12:07:21 -160.160215 0.000000 BFGS: 131 12:07:21 -160.160215 0.000000 BFGS: 132 12:07:21 -160.160215 0.000000 BFGS: 133 12:07:21 -160.160215 0.000000 BFGS: 134 12:07:21 -160.160215 0.000000 BFGS: 135 12:07:21 -160.160215 0.000000 BFGS: 136 12:07:21 -160.160215 0.000000 BFGS: 137 12:07:21 -160.160215 0.000000 BFGS: 138 12:07:22 -160.160215 0.000000 BFGS: 139 12:07:22 -160.160215 0.000000 BFGS: 140 12:07:22 -160.160215 0.000000 BFGS: 141 12:07:22 -160.160215 0.000000 BFGS: 142 12:07:22 -160.160215 0.000000 BFGS: 143 12:07:22 -160.160215 0.000000 BFGS: 144 12:07:22 -160.160215 0.000000 BFGS: 145 12:07:22 -160.160215 0.000000 BFGS: 146 12:07:22 -160.160215 0.000000 BFGS: 147 12:07:22 -160.160215 0.000000 BFGS: 148 12:07:22 -160.160215 0.000000 BFGS: 149 12:07:22 -160.160215 0.000000 BFGS: 150 12:07:22 -160.160215 0.000000 BFGS: 151 12:07:22 -160.160215 0.000000 BFGS: 152 12:07:22 -160.160215 0.000000 BFGS: 153 12:07:22 -160.160215 0.000000 BFGS: 154 12:07:22 -160.160215 0.000000 BFGS: 155 12:07:22 -160.160215 0.000000 BFGS: 156 12:07:22 -160.160215 0.000000 BFGS: 157 12:07:22 -160.160215 0.000000 BFGS: 158 12:07:22 -160.160215 0.000000 BFGS: 159 12:07:22 -160.160215 0.000000 BFGS: 160 12:07:22 -160.160215 0.000000 BFGS: 161 12:07:22 -160.160215 0.000000 BFGS: 162 12:07:22 -160.160215 0.000000 BFGS: 163 12:07:22 -160.160215 0.000000 BFGS: 164 12:07:22 -160.160215 0.000000 BFGS: 165 12:07:22 -160.160215 0.000000 BFGS: 166 12:07:22 -160.160215 0.000000 BFGS: 167 12:07:22 -160.160215 0.000000 BFGS: 168 12:07:22 -160.160215 0.000000 BFGS: 169 12:07:22 -160.160215 0.000000 BFGS: 170 12:07:22 -160.160215 0.000000 BFGS: 171 12:07:22 -160.160215 0.000000 BFGS: 172 12:07:22 -160.160215 0.000000 BFGS: 173 12:07:22 -160.160215 0.000000 BFGS: 174 12:07:22 -160.160215 0.000000 BFGS: 175 12:07:22 -160.160215 0.000000 BFGS: 176 12:07:22 -160.160215 0.000000 BFGS: 177 12:07:22 -160.160215 0.000000 BFGS: 178 12:07:22 -160.160215 0.000000 BFGS: 179 12:07:22 -160.160215 0.000000 BFGS: 180 12:07:22 -160.160215 0.000000 BFGS: 181 12:07:22 -160.160215 0.000000 BFGS: 182 12:07:22 -160.160215 0.000000 BFGS: 183 12:07:22 -160.160215 0.000000 BFGS: 184 12:07:22 -160.160215 0.000000 BFGS: 185 12:07:22 -160.160215 0.000000 BFGS: 186 12:07:22 -160.160215 0.000000 BFGS: 187 12:07:22 -160.160215 0.000000 BFGS: 188 12:07:22 -160.160215 0.000000 BFGS: 189 12:07:22 -160.160215 0.000000 BFGS: 190 12:07:22 -160.160215 0.000000 BFGS: 191 12:07:22 -160.160215 0.000000 BFGS: 192 12:07:22 -160.160215 0.000000 BFGS: 193 12:07:22 -160.160215 0.000000 Minimization converged after 193 steps. Maximum force component: 9.736909974941742e-09 eV/Angstrom Maximum stress component: 1.26562089599452e-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([[3.8226184425122196, 1.158170139830008e-18, -2.06553801026641e-18], [-1.9113092212561098, 3.310484680190476, -4.200456502045095e-18], [-4.385601407678462e-17, -1.283022123578013e-16, 81.15002710079176]]) forces = [[-1.11082133e-27 -3.24974435e-27 2.05543488e-09] [-4.35811393e-27 -1.27498057e-26 8.06414060e-09] [-1.86426117e-27 -5.45395739e-27 3.44958035e-09] [ 4.19303354e-28 1.22668576e-27 -7.75868014e-10] [-5.08623692e-30 -1.48799535e-29 9.41144042e-12] [-5.84235243e-28 -1.70919943e-27 1.08105369e-09] [-1.37242723e-29 -4.01508101e-29 2.53950362e-11] [-1.39792204e-27 -4.08966694e-27 2.58667857e-09] [ 2.32184262e-27 6.79262699e-27 -4.29627716e-09] [-1.59638480e-27 -4.67027627e-27 2.95390889e-09] [ 3.70673709e-27 1.08441813e-26 -6.85884985e-09] [ 8.40250419e-28 2.45818025e-27 -1.55477751e-09] [ 1.11918524e-27 3.27421325e-27 -2.07091124e-09] [ 1.30832894e-27 3.82755937e-27 -2.42089782e-09] [ 5.56499644e-28 1.62805802e-27 -1.02973246e-09] [-3.21872669e-27 -9.41649084e-27 5.95584809e-09] [-1.69460074e-27 -4.95761024e-27 3.13564511e-09] [ 2.40201603e-27 7.02717693e-27 -4.44462794e-09] [-4.02585561e-27 -1.17777731e-26 7.44933844e-09] [ 3.23810454e-27 9.47318138e-27 -5.99170437e-09] [ 1.07737885e-27 3.15190729e-27 -1.99355379e-09] [ 1.17289237e-27 3.43133521e-27 -2.17028951e-09] [-1.35018021e-28 -3.94999663e-28 2.49833832e-10] [ 8.29746517e-28 2.41220608e-27 -1.52790159e-09] [-5.26213085e-27 -1.53945370e-26 9.73690997e-09] [ 2.53025763e-27 7.38710729e-27 -4.67448310e-09] [ 1.45169504e-27 4.24698162e-27 -2.68617873e-09] [ 1.32243636e-27 3.83834175e-27 -2.43212227e-09] [-1.51699192e-27 -4.43800979e-27 2.80700237e-09] [ 9.99060238e-29 2.92278360e-28 -1.84863506e-10] [-3.06842207e-27 -8.97676973e-27 5.67772834e-09] [ 2.72235798e-27 7.96434785e-27 -5.03738035e-09] [-3.81156252e-27 -1.11508516e-26 7.05281610e-09] [ 8.79175911e-28 2.57205806e-27 -1.62680423e-09] [ 7.69271605e-28 2.25052939e-27 -1.42344016e-09] [-1.01258205e-27 -2.96234211e-27 1.87365547e-09] [-1.44687771e-27 -4.23288836e-27 2.67726486e-09] [ 1.25558980e-27 3.67326928e-27 -2.32331069e-09] [-2.15053539e-27 -6.29146205e-27 3.97929472e-09] [ 1.47745126e-27 4.32233229e-27 -2.73383736e-09] [ 5.04009509e-27 1.47449640e-26 -9.32606078e-09] [ 3.63551081e-27 1.06358065e-26 -6.72705459e-09] [ 2.97022478e-27 8.68949034e-27 -5.49602663e-09] [-1.33358600e-27 -3.90144973e-27 2.46763283e-09] [-2.05881611e-27 -6.02313427e-27 3.80957974e-09] [-1.22922521e-27 -3.58089415e-27 2.26708657e-09] [ 3.47381973e-27 1.01627739e-26 -6.42786563e-09] [-2.61312068e-27 -7.64477055e-27 4.83525051e-09] [ 4.19385510e-28 1.22692611e-27 -7.76020033e-10] [ 3.35012838e-27 9.80091083e-27 -6.19899038e-09] [-3.01322747e-27 -8.84578546e-27 5.59047724e-09] [-1.84766037e-27 -5.40539123e-27 3.41886267e-09]] stress = [ 1.26562090e-11 1.26562090e-11 5.93172750e-13 7.63646002e-29 -8.88244133e-29 -2.11030270e-27] energy per atom = -3.080004130545899 =============================================== 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