element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP36_156_7a6b5c_7a6b5c 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7984', '14.705981', '0.20830085', '0.31944041', '0.48607715', '0.59722565', '0.7639261', '0.93052555', '0.041666996', '3.0787031e-06', '0.88888906', '0.72222939', '0.55556811', '0.44443115', '0.27777724', '0.16665892', '0.70830175', '0.819445', '0.98614529', '0.37499897', '0.15277928', '0.54170475', '0.94444759', '0.77778714', '0.66665821', '0.50000093', '0.33332813', '0.11111334', '0.097226755', '0.26392329', '0.43055609', '0.65277928', '0.87500109', '0.22222294', '0.38888899', '0.6111128', '0.83333021', '0.055558513'] Parameter values for parameter set 1: ['3.7985', '14.705041', '0.9861378', '0.81944618', '0.70830653', '0.15277863', '0.31941664', '0.43056936', '0.59719823', '0.9444466', '0.7777837', '0.66666192', '0.5555495', '0.38889602', '0.2777753', '0.11111505', '0.20833202', '0.041666577', '0.37502972', '0.5416705', '0.76391957', '0.93053214', '1.2955625e-06', '0.16666622', '0.3333312', '0.49999769', '0.72222675', '0.88889045', '0.65280843', '0.097226332', '0.26388907', '0.48611297', '0.87500115', '0.83332928', '0.61111161', '0.44444709', '0.2222193', '0.055559172'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.20830085] [0. 0. 0.31944041] [0. 0. 0.48607715] [0. 0. 0.59722565] [0. 0. 0.7639261 ] [0. 0. 0.93052555] [0. 0. 0.041667 ] [0.33333333 0.66666667 0.70830175] [0.33333333 0.66666667 0.819445 ] [0.33333333 0.66666667 0.98614529] [0.33333333 0.66666667 0.37499897] [0.33333333 0.66666667 0.15277928] [0.33333333 0.66666667 0.54170475] [0.66666667 0.33333333 0.09722675] [0.66666667 0.33333333 0.26392329] [0.66666667 0.33333333 0.43055609] [0.66666667 0.33333333 0.65277928] [0.66666667 0.33333333 0.87500109] [0. 0. 0. ] [0. 0. 0.88888906] [0. 0. 0.72222939] [0. 0. 0.55556811] [0. 0. 0.44443115] [0. 0. 0.27777724] [0. 0. 0.16665892] [0.33333333 0.66666667 0.94444759] [0.33333333 0.66666667 0.77778714] [0.33333333 0.66666667 0.66665821] [0.33333333 0.66666667 0.50000093] [0.33333333 0.66666667 0.33332813] [0.33333333 0.66666667 0.11111334] [0.66666667 0.33333333 0.22222294] [0.66666667 0.33333333 0.38888899] [0.66666667 0.33333333 0.6111128 ] [0.66666667 0.33333333 0.83333021] [0.66666667 0.33333333 0.05555851]] spacegroup = 156 cell = [[3.7984, 0, 0], [-1.8992, 3.2895108937348, 0], [0, 0, 55.8592]] ========================================= Step Time Energy fmax BFGS: 0 15:34:34 -110.816289 0.2042 BFGS: 1 15:34:34 -110.818121 0.1993 BFGS: 2 15:34:34 -110.839533 0.1843 BFGS: 3 15:34:34 -110.852850 0.2383 BFGS: 4 15:34:34 -110.864628 0.2407 BFGS: 5 15:34:34 -110.874523 0.1655 BFGS: 6 15:34:34 -110.878109 0.0713 BFGS: 7 15:34:34 -110.879008 0.0507 BFGS: 8 15:34:34 -110.879554 0.0328 BFGS: 9 15:34:34 -110.879850 0.0252 BFGS: 10 15:34:34 -110.880028 0.0197 BFGS: 11 15:34:34 -110.880087 0.0111 BFGS: 12 15:34:34 -110.880107 0.0094 BFGS: 13 15:34:34 -110.880117 0.0061 BFGS: 14 15:34:34 -110.880122 0.0045 BFGS: 15 15:34:34 -110.880126 0.0055 BFGS: 16 15:34:34 -110.880130 0.0051 BFGS: 17 15:34:34 -110.880133 0.0032 BFGS: 18 15:34:34 -110.880135 0.0016 BFGS: 19 15:34:34 -110.880135 0.0016 BFGS: 20 15:34:34 -110.880136 0.0016 BFGS: 21 15:34:34 -110.880136 0.0017 BFGS: 22 15:34:34 -110.880137 0.0017 BFGS: 23 15:34:34 -110.880137 0.0016 BFGS: 24 15:34:34 -110.880138 0.0015 BFGS: 25 15:34:35 -110.880138 0.0014 BFGS: 26 15:34:35 -110.880138 0.0013 BFGS: 27 15:34:35 -110.880139 0.0016 BFGS: 28 15:34:35 -110.880140 0.0020 BFGS: 29 15:34:35 -110.880140 0.0019 BFGS: 30 15:34:35 -110.880141 0.0020 BFGS: 31 15:34:35 -110.880142 0.0017 BFGS: 32 15:34:35 -110.880143 0.0022 BFGS: 33 15:34:35 -110.880144 0.0026 BFGS: 34 15:34:35 -110.880145 0.0027 BFGS: 35 15:34:35 -110.880147 0.0025 BFGS: 36 15:34:35 -110.880148 0.0020 BFGS: 37 15:34:35 -110.880148 0.0014 BFGS: 38 15:34:35 -110.880148 0.0011 BFGS: 39 15:34:35 -110.880148 0.0011 BFGS: 40 15:34:35 -110.880149 0.0010 BFGS: 41 15:34:35 -110.880149 0.0005 BFGS: 42 15:34:35 -110.880149 0.0003 BFGS: 43 15:34:35 -110.880149 0.0002 BFGS: 44 15:34:35 -110.880149 0.0002 BFGS: 45 15:34:35 -110.880149 0.0002 BFGS: 46 15:34:35 -110.880149 0.0001 BFGS: 47 15:34:35 -110.880149 0.0001 BFGS: 48 15:34:35 -110.880149 0.0001 BFGS: 49 15:34:35 -110.880149 0.0001 BFGS: 50 15:34:35 -110.880149 0.0001 BFGS: 51 15:34:35 -110.880149 0.0001 BFGS: 52 15:34:35 -110.880149 0.0001 BFGS: 53 15:34:35 -110.880149 0.0001 BFGS: 54 15:34:35 -110.880149 0.0000 BFGS: 55 15:34:35 -110.880149 0.0000 BFGS: 56 15:34:35 -110.880149 0.0000 BFGS: 57 15:34:35 -110.880149 0.0000 BFGS: 58 15:34:35 -110.880149 0.0000 BFGS: 59 15:34:35 -110.880149 0.0000 BFGS: 60 15:34:35 -110.880149 0.0000 BFGS: 61 15:34:35 -110.880149 0.0000 BFGS: 62 15:34:35 -110.880149 0.0000 BFGS: 63 15:34:35 -110.880149 0.0000 BFGS: 64 15:34:35 -110.880149 0.0000 BFGS: 65 15:34:35 -110.880149 0.0000 BFGS: 66 15:34:35 -110.880149 0.0000 BFGS: 67 15:34:35 -110.880149 0.0000 BFGS: 68 15:34:35 -110.880149 0.0000 BFGS: 69 15:34:36 -110.880149 0.0000 BFGS: 70 15:34:36 -110.880149 0.0000 BFGS: 71 15:34:36 -110.880149 0.0000 BFGS: 72 15:34:36 -110.880149 0.0000 BFGS: 73 15:34:36 -110.880149 0.0000 BFGS: 74 15:34:36 -110.880149 0.0000 BFGS: 75 15:34:36 -110.880149 0.0000 BFGS: 76 15:34:36 -110.880149 0.0000 BFGS: 77 15:34:36 -110.880149 0.0000 BFGS: 78 15:34:36 -110.880149 0.0000 BFGS: 79 15:34:36 -110.880149 0.0000 BFGS: 80 15:34:36 -110.880149 0.0000 BFGS: 81 15:34:36 -110.880149 0.0000 BFGS: 82 15:34:36 -110.880149 0.0000 BFGS: 83 15:34:36 -110.880149 0.0000 BFGS: 84 15:34:36 -110.880149 0.0000 BFGS: 85 15:34:36 -110.880149 0.0000 BFGS: 86 15:34:36 -110.880149 0.0000 BFGS: 87 15:34:36 -110.880149 0.0000 BFGS: 88 15:34:36 -110.880149 0.0000 BFGS: 89 15:34:36 -110.880149 0.0000 BFGS: 90 15:34:36 -110.880149 0.0000 BFGS: 91 15:34:36 -110.880149 0.0000 BFGS: 92 15:34:36 -110.880149 0.0000 BFGS: 93 15:34:36 -110.880149 0.0000 BFGS: 94 15:34:36 -110.880149 0.0000 BFGS: 95 15:34:36 -110.880149 0.0000 BFGS: 96 15:34:36 -110.880149 0.0000 BFGS: 97 15:34:36 -110.880149 0.0000 BFGS: 98 15:34:36 -110.880149 0.0000 BFGS: 99 15:34:36 -110.880149 0.0000 BFGS: 100 15:34:36 -110.880149 0.0000 BFGS: 101 15:34:36 -110.880149 0.0000 BFGS: 102 15:34:36 -110.880149 0.0000 BFGS: 103 15:34:36 -110.880149 0.0000 BFGS: 104 15:34:36 -110.880149 0.0000 BFGS: 105 15:34:36 -110.880149 0.0000 BFGS: 106 15:34:36 -110.880149 0.0000 BFGS: 107 15:34:36 -110.880149 0.0000 BFGS: 108 15:34:36 -110.880149 0.0000 BFGS: 109 15:34:36 -110.880149 0.0000 BFGS: 110 15:34:36 -110.880149 0.0000 BFGS: 111 15:34:36 -110.880149 0.0000 BFGS: 112 15:34:36 -110.880149 0.0000 BFGS: 113 15:34:36 -110.880149 0.0000 BFGS: 114 15:34:36 -110.880149 0.0000 BFGS: 115 15:34:36 -110.880149 0.0000 BFGS: 116 15:34:37 -110.880149 0.0000 BFGS: 117 15:34:37 -110.880149 0.0000 BFGS: 118 15:34:37 -110.880149 0.0000 BFGS: 119 15:34:37 -110.880149 0.0000 BFGS: 120 15:34:37 -110.880149 0.0000 BFGS: 121 15:34:37 -110.880149 0.0000 BFGS: 122 15:34:37 -110.880149 0.0000 BFGS: 123 15:34:37 -110.880149 0.0000 BFGS: 124 15:34:37 -110.880149 0.0000 BFGS: 125 15:34:37 -110.880149 0.0000 BFGS: 126 15:34:37 -110.880149 0.0000 BFGS: 127 15:34:37 -110.880149 0.0000 BFGS: 128 15:34:37 -110.880149 0.0000 BFGS: 129 15:34:37 -110.880149 0.0000 BFGS: 130 15:34:37 -110.880149 0.0000 BFGS: 131 15:34:37 -110.880149 0.0000 BFGS: 132 15:34:37 -110.880149 0.0000 BFGS: 133 15:34:37 -110.880149 0.0000 BFGS: 134 15:34:37 -110.880149 0.0000 BFGS: 135 15:34:37 -110.880149 0.0000 BFGS: 136 15:34:37 -110.880149 0.0000 BFGS: 137 15:34:37 -110.880149 0.0000 BFGS: 138 15:34:37 -110.880149 0.0000 BFGS: 139 15:34:37 -110.880149 0.0000 BFGS: 140 15:34:37 -110.880149 0.0000 BFGS: 141 15:34:37 -110.880149 0.0000 BFGS: 142 15:34:37 -110.880149 0.0000 BFGS: 143 15:34:37 -110.880149 0.0000 BFGS: 144 15:34:37 -110.880149 0.0000 BFGS: 145 15:34:37 -110.880149 0.0000 BFGS: 146 15:34:37 -110.880149 0.0000 BFGS: 147 15:34:37 -110.880149 0.0000 Minimization converged after 147 steps. Maximum force component: 9.840710506805194e-09 eV/Angstrom Maximum stress component: 9.175752183745125e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 1.83262665e-39 2.08334081e-01] [2.95551981e-36 0.00000000e+00 3.19445192e-01] [1.89086971e-36 0.00000000e+00 4.86111859e-01] [0.00000000e+00 1.15655907e-36 5.97222970e-01] [0.00000000e+00 7.56199667e-36 7.63889636e-01] [0.00000000e+00 1.92444177e-36 9.30556303e-01] [0.00000000e+00 8.10478596e-36 4.16674143e-02] [3.33333333e-01 6.66666667e-01 7.08334081e-01] [3.33333333e-01 6.66666667e-01 8.19445192e-01] [3.33333333e-01 6.66666667e-01 9.86111859e-01] [3.33333333e-01 6.66666667e-01 3.75000748e-01] [3.33333333e-01 6.66666667e-01 1.52778525e-01] [3.33333333e-01 6.66666667e-01 5.41667414e-01] [6.66666667e-01 3.33333333e-01 9.72229699e-02] [6.66666667e-01 3.33333333e-01 2.63889636e-01] [6.66666667e-01 3.33333333e-01 4.30556303e-01] [6.66666667e-01 3.33333333e-01 6.52778525e-01] [6.66666667e-01 3.33333333e-01 8.75000748e-01] [0.00000000e+00 2.50707843e-36 7.47573279e-07] [0.00000000e+00 3.00106919e-37 8.88889637e-01] [1.06036199e-37 0.00000000e+00 7.22222970e-01] [1.64888011e-37 1.75821196e-37 5.55556303e-01] [1.22012477e-37 1.66920733e-36 4.44445192e-01] [0.00000000e+00 8.96201247e-38 2.77778525e-01] [1.76208434e-37 0.00000000e+00 1.66667414e-01] [3.33333333e-01 6.66666667e-01 9.44445192e-01] [3.33333333e-01 6.66666667e-01 7.77778525e-01] [3.33333333e-01 6.66666667e-01 6.66667414e-01] [3.33333333e-01 6.66666667e-01 5.00000748e-01] [3.33333333e-01 6.66666667e-01 3.33334081e-01] [3.33333333e-01 6.66666667e-01 1.11111859e-01] [6.66666667e-01 3.33333333e-01 2.22222970e-01] [6.66666667e-01 3.33333333e-01 3.88889637e-01] [6.66666667e-01 3.33333333e-01 6.11111859e-01] [6.66666667e-01 3.33333333e-01 8.33334081e-01] [6.66666667e-01 3.33333333e-01 5.55563032e-02]] cellpar = Cell([[3.822618442495786, 1.2318408489448377e-18, 1.9109040162740208e-27], [-1.911309221247893, 3.3104846801762435, 3.821808032549402e-27], [2.808626609249741e-26, 8.107806644504467e-26, 56.18078799307809]]) forces = [[-1.00516948e-30 8.70509565e-31 3.86958748e-09] [-7.70852272e-37 -2.22525883e-36 -1.54193113e-09] [ 4.17181655e-36 1.20429970e-35 8.34485939e-09] [-8.16704390e-31 8.70496430e-31 -5.23167264e-09] [ 2.76200703e-36 7.97322752e-36 5.52482594e-09] [-2.76141853e-37 -7.97152865e-37 -5.52364876e-10] [-3.14115561e-31 1.46050087e-36 1.01201340e-09] [ 1.84228304e-36 5.31821305e-36 3.68510761e-09] [-8.51338895e-37 -2.45760370e-36 -1.70292804e-09] [ 4.91963220e-36 1.42017549e-35 9.84071051e-09] [-2.01034626e-30 1.74099807e-30 -6.85328546e-09] [-9.75229471e-37 -2.81524499e-36 -1.95074561e-09] [-2.90232000e-37 -8.37827618e-37 -5.80549313e-10] [-3.11057340e-36 -8.97945195e-36 -6.22206114e-09] [ 1.25648843e-31 6.97432809e-36 4.83266640e-09] [-8.16701382e-31 8.70505113e-31 7.84502776e-10] [-6.87047229e-37 -1.98333451e-36 -1.37429641e-09] [ 1.75904618e-30 -1.74101893e-30 -7.60294846e-09] [ 1.83985261e-36 5.31119699e-36 3.68024603e-09] [ 5.02583520e-31 -6.31327093e-36 -4.37460525e-09] [ 2.30353241e-36 6.64972528e-36 4.60774193e-09] [-2.53039110e-36 -7.30460991e-36 -5.06152599e-09] [-8.71668810e-31 8.70513438e-31 6.55322623e-09] [-8.79524146e-31 8.70506412e-31 1.68503294e-09] [ 2.13879070e-37 6.17415692e-37 4.27821008e-10] [ 3.09791162e-36 8.94290053e-36 6.19673385e-09] [ 8.44246316e-37 2.43712919e-36 1.68874079e-09] [ 8.52100041e-37 2.45980094e-36 1.70445055e-09] [ 1.73737913e-36 5.01538154e-36 3.47526895e-09] [-3.45891316e-36 -9.98502221e-36 -6.91884304e-09] [ 2.01034092e-30 -1.74101347e-30 -3.81657611e-09] [-9.42326260e-32 6.33383311e-36 4.38885325e-09] [ 2.01034074e-30 -1.74101400e-30 -4.18660051e-09] [ 2.01034087e-30 -1.74101363e-30 -3.92682531e-09] [ 2.01033967e-30 -1.74101709e-30 -6.32683559e-09] [ 1.63340151e-30 -1.74101385e-30 -4.07779389e-09]] stress = [ 9.17575218e-12 9.17575218e-12 7.44195591e-13 -6.62057614e-35 -2.29343485e-35 -5.95224451e-28] energy per atom = -3.080004130545875 =============================================== ==== 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.9861378 ] [0. 0. 0.81944618] [0. 0. 0.70830653] [0. 0. 0.15277863] [0. 0. 0.31941664] [0. 0. 0.43056936] [0. 0. 0.59719823] [0.33333333 0.66666667 0.20833202] [0.33333333 0.66666667 0.04166658] [0.33333333 0.66666667 0.37502972] [0.33333333 0.66666667 0.5416705 ] [0.33333333 0.66666667 0.76391957] [0.33333333 0.66666667 0.93053214] [0.66666667 0.33333333 0.65280843] [0.66666667 0.33333333 0.09722633] [0.66666667 0.33333333 0.26388907] [0.66666667 0.33333333 0.48611297] [0.66666667 0.33333333 0.87500115] [0. 0. 0.9444466 ] [0. 0. 0.7777837 ] [0. 0. 0.66666192] [0. 0. 0.5555495 ] [0. 0. 0.38889602] [0. 0. 0.2777753 ] [0. 0. 0.11111505] [0.33333333 0.66666667 0. ] [0.33333333 0.66666667 0.16666622] [0.33333333 0.66666667 0.3333312 ] [0.33333333 0.66666667 0.49999769] [0.33333333 0.66666667 0.72222675] [0.33333333 0.66666667 0.88889045] [0.66666667 0.33333333 0.83332928] [0.66666667 0.33333333 0.61111161] [0.66666667 0.33333333 0.44444709] [0.66666667 0.33333333 0.2222193 ] [0.66666667 0.33333333 0.05555917]] spacegroup = 156 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 55.8571]] ========================================= Step Time Energy fmax BFGS: 0 15:34:42 -110.816459 0.2037 BFGS: 1 15:34:42 -110.818265 0.1989 BFGS: 2 15:34:42 -110.840156 0.1828 BFGS: 3 15:34:42 -110.853895 0.2223 BFGS: 4 15:34:42 -110.865363 0.2258 BFGS: 5 15:34:42 -110.874753 0.1732 BFGS: 6 15:34:42 -110.878372 0.0921 BFGS: 7 15:34:42 -110.879254 0.0638 BFGS: 8 15:34:42 -110.879691 0.0411 BFGS: 9 15:34:42 -110.879915 0.0308 BFGS: 10 15:34:42 -110.880059 0.0182 BFGS: 11 15:34:42 -110.880108 0.0110 BFGS: 12 15:34:42 -110.880124 0.0074 BFGS: 13 15:34:42 -110.880130 0.0054 BFGS: 14 15:34:42 -110.880132 0.0032 BFGS: 15 15:34:42 -110.880134 0.0029 BFGS: 16 15:34:42 -110.880136 0.0030 BFGS: 17 15:34:42 -110.880137 0.0021 BFGS: 18 15:34:42 -110.880138 0.0014 BFGS: 19 15:34:42 -110.880138 0.0013 BFGS: 20 15:34:42 -110.880139 0.0014 BFGS: 21 15:34:42 -110.880139 0.0015 BFGS: 22 15:34:42 -110.880139 0.0015 BFGS: 23 15:34:42 -110.880140 0.0015 BFGS: 24 15:34:43 -110.880140 0.0014 BFGS: 25 15:34:43 -110.880140 0.0017 BFGS: 26 15:34:43 -110.880141 0.0016 BFGS: 27 15:34:43 -110.880142 0.0027 BFGS: 28 15:34:43 -110.880142 0.0038 BFGS: 29 15:34:43 -110.880144 0.0039 BFGS: 30 15:34:43 -110.880145 0.0026 BFGS: 31 15:34:43 -110.880145 0.0012 BFGS: 32 15:34:43 -110.880145 0.0013 BFGS: 33 15:34:43 -110.880146 0.0014 BFGS: 34 15:34:43 -110.880146 0.0015 BFGS: 35 15:34:43 -110.880147 0.0016 BFGS: 36 15:34:43 -110.880147 0.0014 BFGS: 37 15:34:43 -110.880148 0.0013 BFGS: 38 15:34:43 -110.880148 0.0009 BFGS: 39 15:34:43 -110.880148 0.0010 BFGS: 40 15:34:43 -110.880148 0.0010 BFGS: 41 15:34:43 -110.880148 0.0008 BFGS: 42 15:34:43 -110.880149 0.0006 BFGS: 43 15:34:43 -110.880149 0.0004 BFGS: 44 15:34:43 -110.880149 0.0004 BFGS: 45 15:34:43 -110.880149 0.0003 BFGS: 46 15:34:43 -110.880149 0.0003 BFGS: 47 15:34:43 -110.880149 0.0002 BFGS: 48 15:34:43 -110.880149 0.0002 BFGS: 49 15:34:43 -110.880149 0.0002 BFGS: 50 15:34:43 -110.880149 0.0001 BFGS: 51 15:34:43 -110.880149 0.0001 BFGS: 52 15:34:43 -110.880149 0.0001 BFGS: 53 15:34:43 -110.880149 0.0001 BFGS: 54 15:34:43 -110.880149 0.0000 BFGS: 55 15:34:43 -110.880149 0.0000 BFGS: 56 15:34:43 -110.880149 0.0000 BFGS: 57 15:34:43 -110.880149 0.0000 BFGS: 58 15:34:43 -110.880149 0.0000 BFGS: 59 15:34:43 -110.880149 0.0000 BFGS: 60 15:34:43 -110.880149 0.0001 BFGS: 61 15:34:43 -110.880149 0.0000 BFGS: 62 15:34:43 -110.880149 0.0000 BFGS: 63 15:34:43 -110.880149 0.0000 BFGS: 64 15:34:43 -110.880149 0.0000 BFGS: 65 15:34:43 -110.880149 0.0000 BFGS: 66 15:34:43 -110.880149 0.0000 BFGS: 67 15:34:43 -110.880149 0.0000 BFGS: 68 15:34:43 -110.880149 0.0000 BFGS: 69 15:34:43 -110.880149 0.0000 BFGS: 70 15:34:43 -110.880149 0.0000 BFGS: 71 15:34:43 -110.880149 0.0000 BFGS: 72 15:34:43 -110.880149 0.0000 BFGS: 73 15:34:43 -110.880149 0.0000 BFGS: 74 15:34:43 -110.880149 0.0000 BFGS: 75 15:34:43 -110.880149 0.0000 BFGS: 76 15:34:43 -110.880149 0.0000 BFGS: 77 15:34:43 -110.880149 0.0000 BFGS: 78 15:34:43 -110.880149 0.0000 BFGS: 79 15:34:44 -110.880149 0.0000 BFGS: 80 15:34:44 -110.880149 0.0000 BFGS: 81 15:34:44 -110.880149 0.0000 BFGS: 82 15:34:44 -110.880149 0.0000 BFGS: 83 15:34:44 -110.880149 0.0000 BFGS: 84 15:34:44 -110.880149 0.0000 BFGS: 85 15:34:44 -110.880149 0.0000 BFGS: 86 15:34:44 -110.880149 0.0000 BFGS: 87 15:34:44 -110.880149 0.0000 BFGS: 88 15:34:44 -110.880149 0.0000 BFGS: 89 15:34:44 -110.880149 0.0000 BFGS: 90 15:34:44 -110.880149 0.0000 BFGS: 91 15:34:44 -110.880149 0.0000 BFGS: 92 15:34:44 -110.880149 0.0000 BFGS: 93 15:34:44 -110.880149 0.0000 BFGS: 94 15:34:44 -110.880149 0.0000 BFGS: 95 15:34:44 -110.880149 0.0000 BFGS: 96 15:34:44 -110.880149 0.0000 BFGS: 97 15:34:44 -110.880149 0.0000 BFGS: 98 15:34:44 -110.880149 0.0000 BFGS: 99 15:34:44 -110.880149 0.0000 BFGS: 100 15:34:44 -110.880149 0.0000 BFGS: 101 15:34:44 -110.880149 0.0000 BFGS: 102 15:34:44 -110.880149 0.0000 BFGS: 103 15:34:44 -110.880149 0.0000 BFGS: 104 15:34:44 -110.880149 0.0000 BFGS: 105 15:34:44 -110.880149 0.0000 BFGS: 106 15:34:44 -110.880149 0.0000 BFGS: 107 15:34:44 -110.880149 0.0000 BFGS: 108 15:34:44 -110.880149 0.0000 BFGS: 109 15:34:44 -110.880149 0.0000 BFGS: 110 15:34:44 -110.880149 0.0000 BFGS: 111 15:34:44 -110.880149 0.0000 BFGS: 112 15:34:44 -110.880149 0.0000 BFGS: 113 15:34:44 -110.880149 0.0000 BFGS: 114 15:34:44 -110.880149 0.0000 BFGS: 115 15:34:44 -110.880149 0.0000 BFGS: 116 15:34:44 -110.880149 0.0000 BFGS: 117 15:34:44 -110.880149 0.0000 BFGS: 118 15:34:44 -110.880149 0.0000 BFGS: 119 15:34:44 -110.880149 0.0000 BFGS: 120 15:34:44 -110.880149 0.0000 BFGS: 121 15:34:44 -110.880149 0.0000 BFGS: 122 15:34:44 -110.880149 0.0000 BFGS: 123 15:34:44 -110.880149 0.0000 BFGS: 124 15:34:44 -110.880149 0.0000 BFGS: 125 15:34:44 -110.880149 0.0000 BFGS: 126 15:34:44 -110.880149 0.0000 BFGS: 127 15:34:44 -110.880149 0.0000 BFGS: 128 15:34:44 -110.880149 0.0000 BFGS: 129 15:34:44 -110.880149 0.0000 BFGS: 130 15:34:44 -110.880149 0.0000 BFGS: 131 15:34:44 -110.880149 0.0000 BFGS: 132 15:34:45 -110.880149 0.0000 BFGS: 133 15:34:45 -110.880149 0.0000 BFGS: 134 15:34:45 -110.880149 0.0000 BFGS: 135 15:34:45 -110.880149 0.0000 BFGS: 136 15:34:45 -110.880149 0.0000 BFGS: 137 15:34:45 -110.880149 0.0000 BFGS: 138 15:34:45 -110.880149 0.0000 BFGS: 139 15:34:45 -110.880149 0.0000 BFGS: 140 15:34:45 -110.880149 0.0000 BFGS: 141 15:34:45 -110.880149 0.0000 BFGS: 142 15:34:45 -110.880149 0.0000 BFGS: 143 15:34:45 -110.880149 0.0000 BFGS: 144 15:34:45 -110.880149 0.0000 BFGS: 145 15:34:45 -110.880149 0.0000 BFGS: 146 15:34:45 -110.880149 0.0000 BFGS: 147 15:34:45 -110.880149 0.0000 BFGS: 148 15:34:45 -110.880149 0.0000 BFGS: 149 15:34:45 -110.880149 0.0000 BFGS: 150 15:34:45 -110.880149 0.0000 BFGS: 151 15:34:45 -110.880149 0.0000 BFGS: 152 15:34:45 -110.880149 0.0000 BFGS: 153 15:34:45 -110.880149 0.0000 BFGS: 154 15:34:45 -110.880149 0.0000 BFGS: 155 15:34:45 -110.880149 0.0000 BFGS: 156 15:34:45 -110.880149 0.0000 BFGS: 157 15:34:45 -110.880149 0.0000 BFGS: 158 15:34:45 -110.880149 0.0000 BFGS: 159 15:34:45 -110.880149 0.0000 BFGS: 160 15:34:45 -110.880149 0.0000 BFGS: 161 15:34:45 -110.880149 0.0000 BFGS: 162 15:34:45 -110.880149 0.0000 BFGS: 163 15:34:46 -110.880149 0.0000 BFGS: 164 15:34:46 -110.880149 0.0000 BFGS: 165 15:34:46 -110.880149 0.0000 BFGS: 166 15:34:46 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0.0000 BFGS: 193 15:34:47 -110.880149 0.0000 BFGS: 194 15:34:47 -110.880149 0.0000 BFGS: 195 15:34:47 -110.880149 0.0000 BFGS: 196 15:34:47 -110.880149 0.0000 BFGS: 197 15:34:47 -110.880149 0.0000 BFGS: 198 15:34:47 -110.880149 0.0000 BFGS: 199 15:34:47 -110.880149 0.0000 BFGS: 200 15:34:47 -110.880149 0.0000 BFGS: 201 15:34:47 -110.880149 0.0000 BFGS: 202 15:34:47 -110.880149 0.0000 BFGS: 203 15:34:47 -110.880149 0.0000 BFGS: 204 15:34:47 -110.880149 0.0000 BFGS: 205 15:34:47 -110.880149 0.0000 BFGS: 206 15:34:47 -110.880149 0.0000 BFGS: 207 15:34:47 -110.880149 0.0000 BFGS: 208 15:34:47 -110.880149 0.0000 BFGS: 209 15:34:47 -110.880149 0.0000 BFGS: 210 15:34:47 -110.880149 0.0000 BFGS: 211 15:34:47 -110.880149 0.0000 BFGS: 212 15:34:47 -110.880149 0.0000 BFGS: 213 15:34:47 -110.880149 0.0000 BFGS: 214 15:34:47 -110.880149 0.0000 BFGS: 215 15:34:47 -110.880149 0.0000 BFGS: 216 15:34:47 -110.880149 0.0000 BFGS: 217 15:34:47 -110.880149 0.0000 BFGS: 218 15:34:47 -110.880149 0.0000 BFGS: 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0.0000 BFGS: 272 15:34:49 -110.880149 0.0000 BFGS: 273 15:34:49 -110.880149 0.0000 BFGS: 274 15:34:49 -110.880149 0.0000 BFGS: 275 15:34:49 -110.880149 0.0000 BFGS: 276 15:34:49 -110.880149 0.0000 BFGS: 277 15:34:49 -110.880149 0.0000 BFGS: 278 15:34:49 -110.880149 0.0000 BFGS: 279 15:34:49 -110.880149 0.0000 BFGS: 280 15:34:49 -110.880149 0.0000 BFGS: 281 15:34:49 -110.880149 0.0000 BFGS: 282 15:34:49 -110.880149 0.0000 BFGS: 283 15:34:49 -110.880149 0.0000 BFGS: 284 15:34:49 -110.880149 0.0000 BFGS: 285 15:34:49 -110.880149 0.0000 BFGS: 286 15:34:49 -110.880149 0.0000 BFGS: 287 15:34:49 -110.880149 0.0000 BFGS: 288 15:34:49 -110.880149 0.0000 BFGS: 289 15:34:49 -110.880149 0.0000 BFGS: 290 15:34:49 -110.880149 0.0000 BFGS: 291 15:34:49 -110.880149 0.0000 BFGS: 292 15:34:49 -110.880149 0.0000 BFGS: 293 15:34:49 -110.880149 0.0000 BFGS: 294 15:34:49 -110.880149 0.0000 BFGS: 295 15:34:49 -110.880149 0.0000 BFGS: 296 15:34:49 -110.880149 0.0000 BFGS: 297 15:34:49 -110.880149 0.0000 BFGS: 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0.0000 BFGS: 1162 15:35:06 -110.880149 0.0000 BFGS: 1163 15:35:06 -110.880149 0.0000 BFGS: 1164 15:35:06 -110.880149 0.0000 BFGS: 1165 15:35:06 -110.880149 0.0000 BFGS: 1166 15:35:06 -110.880149 0.0000 BFGS: 1167 15:35:06 -110.880149 0.0000 BFGS: 1168 15:35:06 -110.880149 0.0000 BFGS: 1169 15:35:06 -110.880149 0.0000 BFGS: 1170 15:35:06 -110.880149 0.0000 BFGS: 1171 15:35:06 -110.880149 0.0000 BFGS: 1172 15:35:06 -110.880149 0.0000 BFGS: 1173 15:35:06 -110.880149 0.0000 BFGS: 1174 15:35:06 -110.880149 0.0000 BFGS: 1175 15:35:06 -110.880149 0.0000 BFGS: 1176 15:35:06 -110.880149 0.0000 BFGS: 1177 15:35:06 -110.880149 0.0000 BFGS: 1178 15:35:06 -110.880149 0.0000 BFGS: 1179 15:35:06 -110.880149 0.0000 BFGS: 1180 15:35:07 -110.880149 0.0000 BFGS: 1181 15:35:07 -110.880149 0.0000 BFGS: 1182 15:35:07 -110.880149 0.0000 BFGS: 1183 15:35:07 -110.880149 0.0000 BFGS: 1184 15:35:07 -110.880149 0.0000 BFGS: 1185 15:35:07 -110.880149 0.0000 BFGS: 1186 15:35:07 -110.880149 0.0000 BFGS: 1187 15:35:07 -110.880149 0.0000 BFGS: 1188 15:35:07 -110.880149 0.0000 BFGS: 1189 15:35:07 -110.880149 0.0000 BFGS: 1190 15:35:07 -110.880149 0.0000 BFGS: 1191 15:35:07 -110.880149 0.0000 BFGS: 1192 15:35:07 -110.880149 0.0000 BFGS: 1193 15:35:07 -110.880149 0.0000 BFGS: 1194 15:35:07 -110.880149 0.0000 BFGS: 1195 15:35:07 -110.880149 0.0000 BFGS: 1196 15:35:07 -110.880149 0.0000 BFGS: 1197 15:35:07 -110.880149 0.0000 BFGS: 1198 15:35:07 -110.880149 0.0000 BFGS: 1199 15:35:07 -110.880149 0.0000 BFGS: 1200 15:35:07 -110.880149 0.0000 BFGS: 1201 15:35:07 -110.880149 0.0000 BFGS: 1202 15:35:07 -110.880149 0.0000 BFGS: 1203 15:35:07 -110.880149 0.0000 BFGS: 1204 15:35:07 -110.880149 0.0000 BFGS: 1205 15:35:07 -110.880149 0.0000 BFGS: 1206 15:35:07 -110.880149 0.0000 BFGS: 1207 15:35:07 -110.880149 0.0000 BFGS: 1208 15:35:07 -110.880149 0.0000 BFGS: 1209 15:35:07 -110.880149 0.0000 BFGS: 1210 15:35:07 -110.880149 0.0000 BFGS: 1211 15:35:07 -110.880149 0.0000 BFGS: 1212 15:35:07 -110.880149 0.0000 BFGS: 1213 15:35:07 -110.880149 0.0000 BFGS: 1214 15:35:07 -110.880149 0.0000 BFGS: 1215 15:35:07 -110.880149 0.0000 BFGS: 1216 15:35:07 -110.880149 0.0000 BFGS: 1217 15:35:07 -110.880149 0.0000 BFGS: 1218 15:35:08 -110.880149 0.0000 BFGS: 1219 15:35:08 -110.880149 0.0000 BFGS: 1220 15:35:08 -110.880149 0.0000 BFGS: 1221 15:35:08 -110.880149 0.0000 BFGS: 1222 15:35:08 -110.880149 0.0000 BFGS: 1223 15:35:08 -110.880149 0.0000 BFGS: 1224 15:35:08 -110.880149 0.0000 BFGS: 1225 15:35:08 -110.880149 0.0000 BFGS: 1226 15:35:08 -110.880149 0.0000 BFGS: 1227 15:35:08 -110.880149 0.0000 BFGS: 1228 15:35:08 -110.880149 0.0000 BFGS: 1229 15:35:08 -110.880149 0.0000 BFGS: 1230 15:35:08 -110.880149 0.0000 BFGS: 1231 15:35:08 -110.880149 0.0000 BFGS: 1232 15:35:08 -110.880149 0.0000 BFGS: 1233 15:35:08 -110.880149 0.0000 BFGS: 1234 15:35:08 -110.880149 0.0000 BFGS: 1235 15:35:08 -110.880149 0.0000 BFGS: 1236 15:35:08 -110.880149 0.0000 BFGS: 1237 15:35:08 -110.880149 0.0000 BFGS: 1238 15:35:08 -110.880149 0.0000 BFGS: 1239 15:35:08 -110.880149 0.0000 BFGS: 1240 15:35:08 -110.880149 0.0000 BFGS: 1241 15:35:08 -110.880149 0.0000 BFGS: 1242 15:35:08 -110.880149 0.0000 BFGS: 1243 15:35:08 -110.880149 0.0000 BFGS: 1244 15:35:08 -110.880149 0.0000 BFGS: 1245 15:35:08 -110.880149 0.0000 BFGS: 1246 15:35:08 -110.880149 0.0000 BFGS: 1247 15:35:08 -110.880149 0.0000 BFGS: 1248 15:35:08 -110.880149 0.0000 BFGS: 1249 15:35:08 -110.880149 0.0000 BFGS: 1250 15:35:09 -110.880149 0.0000 BFGS: 1251 15:35:09 -110.880149 0.0000 BFGS: 1252 15:35:09 -110.880149 0.0000 BFGS: 1253 15:35:09 -110.880149 0.0000 BFGS: 1254 15:35:09 -110.880149 0.0000 BFGS: 1255 15:35:09 -110.880149 0.0000 BFGS: 1256 15:35:09 -110.880149 0.0000 BFGS: 1257 15:35:09 -110.880149 0.0000 BFGS: 1258 15:35:09 -110.880149 0.0000 BFGS: 1259 15:35:09 -110.880149 0.0000 BFGS: 1260 15:35:09 -110.880149 0.0000 BFGS: 1261 15:35:09 -110.880149 0.0000 BFGS: 1262 15:35:09 -110.880149 0.0000 BFGS: 1263 15:35:09 -110.880149 0.0000 BFGS: 1264 15:35:09 -110.880149 0.0000 BFGS: 1265 15:35:09 -110.880149 0.0000 BFGS: 1266 15:35:09 -110.880149 0.0000 BFGS: 1267 15:35:09 -110.880149 0.0000 BFGS: 1268 15:35:09 -110.880149 0.0000 BFGS: 1269 15:35:09 -110.880149 0.0000 BFGS: 1270 15:35:09 -110.880149 0.0000 BFGS: 1271 15:35:09 -110.880149 0.0000 BFGS: 1272 15:35:09 -110.880149 0.0000 BFGS: 1273 15:35:09 -110.880149 0.0000 BFGS: 1274 15:35:09 -110.880149 0.0000 BFGS: 1275 15:35:09 -110.880149 0.0000 BFGS: 1276 15:35:09 -110.880149 0.0000 BFGS: 1277 15:35:09 -110.880149 0.0000 BFGS: 1278 15:35:09 -110.880149 0.0000 BFGS: 1279 15:35:09 -110.880149 0.0000 BFGS: 1280 15:35:09 -110.880149 0.0000 BFGS: 1281 15:35:09 -110.880149 0.0000 BFGS: 1282 15:35:10 -110.880149 0.0000 BFGS: 1283 15:35:10 -110.880149 0.0000 BFGS: 1284 15:35:10 -110.880149 0.0000 BFGS: 1285 15:35:10 -110.880149 0.0000 BFGS: 1286 15:35:10 -110.880149 0.0000 BFGS: 1287 15:35:10 -110.880149 0.0000 BFGS: 1288 15:35:10 -110.880149 0.0000 BFGS: 1289 15:35:10 -110.880149 0.0000 BFGS: 1290 15:35:10 -110.880149 0.0000 BFGS: 1291 15:35:10 -110.880149 0.0000 BFGS: 1292 15:35:10 -110.880149 0.0000 BFGS: 1293 15:35:10 -110.880149 0.0000 BFGS: 1294 15:35:10 -110.880149 0.0000 BFGS: 1295 15:35:10 -110.880149 0.0000 BFGS: 1296 15:35:10 -110.880149 0.0000 BFGS: 1297 15:35:10 -110.880149 0.0000 BFGS: 1298 15:35:10 -110.880149 0.0000 BFGS: 1299 15:35:10 -110.880149 0.0000 BFGS: 1300 15:35:10 -110.880149 0.0000 BFGS: 1301 15:35:10 -110.880149 0.0000 BFGS: 1302 15:35:10 -110.880149 0.0000 BFGS: 1303 15:35:10 -110.880149 0.0000 BFGS: 1304 15:35:10 -110.880149 0.0000 BFGS: 1305 15:35:10 -110.880149 0.0000 BFGS: 1306 15:35:10 -110.880149 0.0000 BFGS: 1307 15:35:10 -110.880149 0.0000 BFGS: 1308 15:35:11 -110.880149 0.0000 BFGS: 1309 15:35:11 -110.880149 0.0000 BFGS: 1310 15:35:11 -110.880149 0.0000 BFGS: 1311 15:35:11 -110.880149 0.0000 BFGS: 1312 15:35:11 -110.880149 0.0000 BFGS: 1313 15:35:11 -110.880149 0.0000 BFGS: 1314 15:35:11 -110.880149 0.0000 BFGS: 1315 15:35:11 -110.880149 0.0000 BFGS: 1316 15:35:11 -110.880149 0.0000 BFGS: 1317 15:35:11 -110.880149 0.0000 BFGS: 1318 15:35:11 -110.880149 0.0000 BFGS: 1319 15:35:11 -110.880149 0.0000 BFGS: 1320 15:35:11 -110.880149 0.0000 BFGS: 1321 15:35:11 -110.880149 0.0000 BFGS: 1322 15:35:11 -110.880149 0.0000 BFGS: 1323 15:35:11 -110.880149 0.0000 BFGS: 1324 15:35:11 -110.880149 0.0000 BFGS: 1325 15:35:11 -110.880149 0.0000 BFGS: 1326 15:35:11 -110.880149 0.0000 BFGS: 1327 15:35:11 -110.880149 0.0000 BFGS: 1328 15:35:11 -110.880149 0.0000 BFGS: 1329 15:35:11 -110.880149 0.0000 BFGS: 1330 15:35:11 -110.880149 0.0000 BFGS: 1331 15:35:11 -110.880149 0.0000 BFGS: 1332 15:35:11 -110.880149 0.0000 BFGS: 1333 15:35:11 -110.880149 0.0000 BFGS: 1334 15:35:11 -110.880149 0.0000 BFGS: 1335 15:35:11 -110.880149 0.0000 BFGS: 1336 15:35:12 -110.880149 0.0000 BFGS: 1337 15:35:12 -110.880149 0.0000 BFGS: 1338 15:35:12 -110.880149 0.0000 BFGS: 1339 15:35:12 -110.880149 0.0000 BFGS: 1340 15:35:12 -110.880149 0.0000 BFGS: 1341 15:35:12 -110.880149 0.0000 BFGS: 1342 15:35:12 -110.880149 0.0000 BFGS: 1343 15:35:12 -110.880149 0.0000 BFGS: 1344 15:35:12 -110.880149 0.0000 BFGS: 1345 15:35:12 -110.880149 0.0000 BFGS: 1346 15:35:12 -110.880149 0.0000 BFGS: 1347 15:35:12 -110.880149 0.0000 BFGS: 1348 15:35:12 -110.880149 0.0000 BFGS: 1349 15:35:12 -110.880149 0.0000 BFGS: 1350 15:35:12 -110.880149 0.0000 BFGS: 1351 15:35:12 -110.880149 0.0000 BFGS: 1352 15:35:12 -110.880149 0.0000 BFGS: 1353 15:35:12 -110.880149 0.0000 BFGS: 1354 15:35:12 -110.880149 0.0000 BFGS: 1355 15:35:12 -110.880149 0.0000 BFGS: 1356 15:35:12 -110.880149 0.0000 BFGS: 1357 15:35:12 -110.880149 0.0000 BFGS: 1358 15:35:12 -110.880149 0.0000 BFGS: 1359 15:35:12 -110.880149 0.0000 BFGS: 1360 15:35:12 -110.880149 0.0000 BFGS: 1361 15:35:12 -110.880149 0.0000 BFGS: 1362 15:35:12 -110.880149 0.0000 BFGS: 1363 15:35:13 -110.880149 0.0000 BFGS: 1364 15:35:13 -110.880149 0.0000 BFGS: 1365 15:35:13 -110.880149 0.0000 BFGS: 1366 15:35:13 -110.880149 0.0000 BFGS: 1367 15:35:13 -110.880149 0.0000 BFGS: 1368 15:35:13 -110.880149 0.0000 BFGS: 1369 15:35:13 -110.880149 0.0000 BFGS: 1370 15:35:13 -110.880149 0.0000 BFGS: 1371 15:35:13 -110.880149 0.0000 BFGS: 1372 15:35:13 -110.880149 0.0000 BFGS: 1373 15:35:13 -110.880149 0.0000 BFGS: 1374 15:35:13 -110.880149 0.0000 BFGS: 1375 15:35:13 -110.880149 0.0000 BFGS: 1376 15:35:13 -110.880149 0.0000 BFGS: 1377 15:35:13 -110.880149 0.0000 BFGS: 1378 15:35:13 -110.880149 0.0000 BFGS: 1379 15:35:13 -110.880149 0.0000 BFGS: 1380 15:35:13 -110.880149 0.0000 BFGS: 1381 15:35:13 -110.880149 0.0000 BFGS: 1382 15:35:13 -110.880149 0.0000 BFGS: 1383 15:35:13 -110.880149 0.0000 BFGS: 1384 15:35:13 -110.880149 0.0000 BFGS: 1385 15:35:13 -110.880149 0.0000 BFGS: 1386 15:35:13 -110.880149 0.0000 BFGS: 1387 15:35:13 -110.880149 0.0000 BFGS: 1388 15:35:13 -110.880149 0.0000 BFGS: 1389 15:35:13 -110.880149 0.0000 BFGS: 1390 15:35:13 -110.880149 0.0000 BFGS: 1391 15:35:13 -110.880149 0.0000 BFGS: 1392 15:35:13 -110.880149 0.0000 BFGS: 1393 15:35:13 -110.880149 0.0000 BFGS: 1394 15:35:13 -110.880149 0.0000 BFGS: 1395 15:35:13 -110.880149 0.0000 BFGS: 1396 15:35:14 -110.880149 0.0000 BFGS: 1397 15:35:14 -110.880149 0.0000 BFGS: 1398 15:35:14 -110.880149 0.0000 BFGS: 1399 15:35:14 -110.880149 0.0000 BFGS: 1400 15:35:14 -110.880149 0.0000 BFGS: 1401 15:35:14 -110.880149 0.0000 BFGS: 1402 15:35:14 -110.880149 0.0000 BFGS: 1403 15:35:14 -110.880149 0.0000 BFGS: 1404 15:35:14 -110.880149 0.0000 BFGS: 1405 15:35:14 -110.880149 0.0000 BFGS: 1406 15:35:14 -110.880149 0.0000 BFGS: 1407 15:35:14 -110.880149 0.0000 BFGS: 1408 15:35:14 -110.880149 0.0000 BFGS: 1409 15:35:14 -110.880149 0.0000 BFGS: 1410 15:35:14 -110.880149 0.0000 BFGS: 1411 15:35:14 -110.880149 0.0000 BFGS: 1412 15:35:14 -110.880149 0.0000 BFGS: 1413 15:35:14 -110.880149 0.0000 BFGS: 1414 15:35:14 -110.880149 0.0000 Minimization converged after 1414 steps. Maximum force component: 9.930475754205139e-09 eV/Angstrom Maximum stress component: 2.6587671583263773e-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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 5.01544256e-37 9.86112463e-01] [0.00000000e+00 2.58979195e-34 8.19445797e-01] [2.91834840e-36 0.00000000e+00 7.08334686e-01] [2.12812500e-37 0.00000000e+00 1.52779131e-01] [0.00000000e+00 1.74230686e-36 3.19445798e-01] [0.00000000e+00 9.80507886e-36 4.30556909e-01] [1.96839748e-36 0.00000000e+00 5.97223575e-01] [3.33333333e-01 6.66666667e-01 2.08334686e-01] [3.33333333e-01 6.66666667e-01 4.16680190e-02] [3.33333333e-01 6.66666667e-01 3.75001354e-01] [3.33333333e-01 6.66666667e-01 5.41668020e-01] [3.33333333e-01 6.66666667e-01 7.63890241e-01] [3.33333333e-01 6.66666667e-01 9.30556908e-01] [6.66666667e-01 3.33333333e-01 6.52779131e-01] [6.66666667e-01 3.33333333e-01 9.72235748e-02] [6.66666667e-01 3.33333333e-01 2.63890242e-01] [6.66666667e-01 3.33333333e-01 4.86112465e-01] [6.66666667e-01 3.33333333e-01 8.75001352e-01] [0.00000000e+00 6.47963758e-37 9.44445797e-01] [0.00000000e+00 0.00000000e+00 7.77779130e-01] [1.05356461e-36 0.00000000e+00 6.66668019e-01] [0.00000000e+00 1.46068422e-37 5.55556909e-01] [5.26614332e-37 0.00000000e+00 3.88890243e-01] [0.00000000e+00 9.01365395e-38 2.77779131e-01] [1.34692061e-36 0.00000000e+00 1.11112464e-01] [3.33333333e-01 6.66666667e-01 1.35221582e-06] [3.33333333e-01 6.66666667e-01 1.66668020e-01] [3.33333333e-01 6.66666667e-01 3.33334687e-01] [3.33333333e-01 6.66666667e-01 5.00001353e-01] [3.33333333e-01 6.66666667e-01 7.22223575e-01] [3.33333333e-01 6.66666667e-01 8.88890241e-01] [6.66666667e-01 3.33333333e-01 8.33334685e-01] [6.66666667e-01 3.33333333e-01 6.11112464e-01] [6.66666667e-01 3.33333333e-01 4.44445798e-01] [6.66666667e-01 3.33333333e-01 2.22223575e-01] [6.66666667e-01 3.33333333e-01 5.55569080e-02]] cellpar = Cell([[3.8226184422990417, -2.1960860098125265e-18, 1.5138460407007959e-37], [-1.9113092211495208, 3.3104846800058696, 3.0340786021686375e-37], [2.225015806441813e-36, 6.419478556862802e-36, 56.180787996418616]]) forces = [[ 2.41118833e-46 6.95661207e-46 6.08815723e-09] [ 2.63226650e-46 7.59445318e-46 6.64637104e-09] [ 5.40700946e-47 1.55999707e-46 1.36524896e-09] [-4.23788663e-47 -1.22268895e-46 -1.07004997e-09] [-2.90201036e-46 -8.37270153e-46 -7.32746384e-09] [ 1.00517141e-30 -8.70503980e-31 -9.93047575e-09] [ 5.00133459e-47 1.44295425e-46 1.26281763e-09] [-4.15733862e-47 -1.19944973e-46 -1.04971191e-09] [ 1.31601396e-46 3.79688242e-46 3.32288432e-09] [-3.39528611e-46 -9.79587036e-46 -8.57296603e-09] [-1.43016089e-46 -4.12621210e-46 -3.61110089e-09] [ 1.55573161e-46 4.48850102e-46 3.92816211e-09] [ 3.89564772e-46 1.12394828e-45 9.83635972e-09] [ 1.75650857e-47 5.06777034e-47 4.43511616e-10] [ 8.90387637e-47 2.56889157e-46 2.24819432e-09] [-1.31756245e-46 -3.80135004e-46 -3.32679420e-09] [-3.38823182e-46 -9.77551774e-46 -8.55515420e-09] [ 3.09518362e-46 8.93003314e-46 7.81521886e-09] [-3.21654853e-29 2.78561274e-29 6.10341196e-09] [ 2.16119371e-46 6.23534298e-46 5.45693048e-09] [-3.76939281e-31 4.35251990e-31 3.30768830e-09] [-2.20624406e-46 -6.36531948e-46 -5.57068087e-09] [-2.92214656e-46 -8.43079727e-46 -7.37830697e-09] [ 6.28232134e-32 -8.59610309e-46 -7.52266036e-09] [-6.28232134e-32 2.99118612e-46 2.61745429e-09] [ 2.97369419e-46 8.57951932e-46 7.50846275e-09] [-3.21654853e-29 2.78561274e-29 -1.53280275e-09] [-2.50971547e-46 -7.24087648e-46 -6.33693442e-09] [-1.91034075e-46 -5.51159748e-46 -4.82353647e-09] [ 2.80347133e-46 8.08840282e-46 7.07865662e-09] [ 2.33554223e-46 6.73836257e-46 5.89715373e-09] [ 2.46309909e-46 7.10638177e-46 6.21922987e-09] [-9.76031477e-47 -2.81598590e-46 -2.46444171e-09] [-1.85534821e-46 -5.35293637e-46 -4.68468242e-09] [-2.97829182e-46 -8.59278413e-46 -7.52007159e-09] [ 1.63642925e-46 4.72132487e-46 4.13192051e-09]] stress = [-2.65876716e-11 -2.65876716e-11 8.49501542e-12 1.76729799e-34 -2.07343674e-44 1.04340855e-26] energy per atom = -3.080004130545892 =============================================== 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