element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR12_160_6a_6a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.794526', '14.717197', '0.95822677', '0.56938031', '0.18045153', '0.79165122', '0.40269638', '0.68051137', '0.9998838', '0.61100325', '0.22217975', '0.83320988', '0.44432165', '0.72215885'] model name: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.95822677] [0. 0. 0.56938031] [0. 0. 0.18045153] [0. 0. 0.79165122] [0. 0. 0.40269638] [0. 0. 0.68051137] [0. 0. 0.9998838 ] [0. 0. 0.61100325] [0. 0. 0.22217975] [0. 0. 0.83320988] [0. 0. 0.44432165] [0. 0. 0.72215885]] spacegroup = 160 cell = [[3.7945, 0, 0], [-1.89725, 3.2861333946601, 0], [0, 0, 55.8448]] ========================================= Step Time Energy fmax BFGS: 0 12:15:02 -110.797526 0.231257 BFGS: 1 12:15:02 -110.800384 0.227655 BFGS: 2 12:15:02 -110.817421 0.190714 BFGS: 3 12:15:03 -110.825739 0.227317 BFGS: 4 12:15:03 -110.843592 0.250141 BFGS: 5 12:15:03 -110.859408 0.212433 BFGS: 6 12:15:03 -110.871626 0.143160 BFGS: 7 12:15:03 -110.877234 0.064921 BFGS: 8 12:15:03 -110.878354 0.056620 BFGS: 9 12:15:03 -110.879408 0.036663 BFGS: 10 12:15:03 -110.879773 0.025696 BFGS: 11 12:15:03 -110.879981 0.012830 BFGS: 12 12:15:03 -110.880038 0.008549 BFGS: 13 12:15:03 -110.880055 0.005540 BFGS: 14 12:15:03 -110.880063 0.004426 BFGS: 15 12:15:03 -110.880070 0.004832 BFGS: 16 12:15:03 -110.880075 0.004297 BFGS: 17 12:15:03 -110.880079 0.003559 BFGS: 18 12:15:03 -110.880081 0.003472 BFGS: 19 12:15:03 -110.880082 0.003580 BFGS: 20 12:15:03 -110.880084 0.003735 BFGS: 21 12:15:03 -110.880085 0.003868 BFGS: 22 12:15:03 -110.880088 0.003919 BFGS: 23 12:15:04 -110.880093 0.005139 BFGS: 24 12:15:04 -110.880101 0.006322 BFGS: 25 12:15:04 -110.880112 0.005629 BFGS: 26 12:15:04 -110.880119 0.003505 BFGS: 27 12:15:04 -110.880121 0.002123 BFGS: 28 12:15:04 -110.880122 0.001724 BFGS: 29 12:15:04 -110.880124 0.002362 BFGS: 30 12:15:04 -110.880128 0.003253 BFGS: 31 12:15:04 -110.880135 0.004040 BFGS: 32 12:15:04 -110.880143 0.003503 BFGS: 33 12:15:04 -110.880148 0.001648 BFGS: 34 12:15:04 -110.880149 0.000363 BFGS: 35 12:15:04 -110.880149 0.000086 BFGS: 36 12:15:04 -110.880149 0.000062 BFGS: 37 12:15:04 -110.880149 0.000035 BFGS: 38 12:15:04 -110.880149 0.000016 BFGS: 39 12:15:04 -110.880149 0.000020 BFGS: 40 12:15:04 -110.880149 0.000018 BFGS: 41 12:15:04 -110.880149 0.000011 BFGS: 42 12:15:04 -110.880149 0.000004 BFGS: 43 12:15:04 -110.880149 0.000001 BFGS: 44 12:15:04 -110.880149 0.000000 BFGS: 45 12:15:04 -110.880149 0.000000 BFGS: 46 12:15:04 -110.880149 0.000000 BFGS: 47 12:15:04 -110.880149 0.000000 BFGS: 48 12:15:04 -110.880149 0.000000 BFGS: 49 12:15:04 -110.880149 0.000000 BFGS: 50 12:15:04 -110.880149 0.000000 BFGS: 51 12:15:04 -110.880149 0.000000 BFGS: 52 12:15:04 -110.880149 0.000000 BFGS: 53 12:15:04 -110.880149 0.000000 BFGS: 54 12:15:04 -110.880149 0.000000 BFGS: 55 12:15:04 -110.880149 0.000000 BFGS: 56 12:15:04 -110.880149 0.000000 BFGS: 57 12:15:04 -110.880149 0.000000 BFGS: 58 12:15:04 -110.880149 0.000000 BFGS: 59 12:15:04 -110.880149 0.000000 BFGS: 60 12:15:04 -110.880149 0.000000 BFGS: 61 12:15:04 -110.880149 0.000000 BFGS: 62 12:15:04 -110.880149 0.000000 BFGS: 63 12:15:04 -110.880149 0.000000 BFGS: 64 12:15:04 -110.880149 0.000000 BFGS: 65 12:15:04 -110.880149 0.000000 BFGS: 66 12:15:04 -110.880149 0.000000 BFGS: 67 12:15:04 -110.880149 0.000000 BFGS: 68 12:15:04 -110.880149 0.000000 BFGS: 69 12:15:04 -110.880149 0.000000 BFGS: 70 12:15:04 -110.880149 0.000000 BFGS: 71 12:15:04 -110.880149 0.000000 BFGS: 72 12:15:04 -110.880149 0.000000 BFGS: 73 12:15:04 -110.880149 0.000000 BFGS: 74 12:15:05 -110.880149 0.000000 BFGS: 75 12:15:05 -110.880149 0.000000 BFGS: 76 12:15:05 -110.880149 0.000000 BFGS: 77 12:15:05 -110.880149 0.000000 BFGS: 78 12:15:05 -110.880149 0.000000 BFGS: 79 12:15:05 -110.880149 0.000000 BFGS: 80 12:15:05 -110.880149 0.000000 BFGS: 81 12:15:05 -110.880149 0.000000 BFGS: 82 12:15:05 -110.880149 0.000000 BFGS: 83 12:15:05 -110.880149 0.000000 BFGS: 84 12:15:05 -110.880149 0.000000 BFGS: 85 12:15:05 -110.880149 0.000000 BFGS: 86 12:15:05 -110.880149 0.000000 BFGS: 87 12:15:05 -110.880149 0.000000 BFGS: 88 12:15:05 -110.880149 0.000000 BFGS: 89 12:15:05 -110.880149 0.000000 BFGS: 90 12:15:05 -110.880149 0.000000 BFGS: 91 12:15:05 -110.880149 0.000000 BFGS: 92 12:15:05 -110.880149 0.000000 BFGS: 93 12:15:05 -110.880149 0.000000 BFGS: 94 12:15:05 -110.880149 0.000000 BFGS: 95 12:15:05 -110.880149 0.000000 BFGS: 96 12:15:05 -110.880149 0.000000 BFGS: 97 12:15:05 -110.880149 0.000000 BFGS: 98 12:15:05 -110.880149 0.000000 BFGS: 99 12:15:05 -110.880149 0.000000 BFGS: 100 12:15:05 -110.880149 0.000000 BFGS: 101 12:15:05 -110.880149 0.000000 BFGS: 102 12:15:05 -110.880149 0.000000 BFGS: 103 12:15:05 -110.880149 0.000000 BFGS: 104 12:15:05 -110.880149 0.000000 BFGS: 105 12:15:05 -110.880149 0.000000 BFGS: 106 12:15:05 -110.880149 0.000000 BFGS: 107 12:15:05 -110.880149 0.000000 BFGS: 108 12:15:06 -110.880149 0.000000 BFGS: 109 12:15:06 -110.880149 0.000000 BFGS: 110 12:15:06 -110.880149 0.000000 BFGS: 111 12:15:06 -110.880149 0.000000 BFGS: 112 12:15:06 -110.880149 0.000000 BFGS: 113 12:15:06 -110.880149 0.000000 BFGS: 114 12:15:06 -110.880149 0.000000 BFGS: 115 12:15:06 -110.880149 0.000000 BFGS: 116 12:15:06 -110.880149 0.000000 BFGS: 117 12:15:06 -110.880149 0.000000 BFGS: 118 12:15:06 -110.880149 0.000000 BFGS: 119 12:15:06 -110.880149 0.000000 BFGS: 120 12:15:06 -110.880149 0.000000 BFGS: 121 12:15:06 -110.880149 0.000000 BFGS: 122 12:15:06 -110.880149 0.000000 BFGS: 123 12:15:06 -110.880149 0.000000 BFGS: 124 12:15:06 -110.880149 0.000000 BFGS: 125 12:15:06 -110.880149 0.000000 BFGS: 126 12:15:06 -110.880149 0.000000 BFGS: 127 12:15:06 -110.880149 0.000000 BFGS: 128 12:15:06 -110.880149 0.000000 BFGS: 129 12:15:06 -110.880149 0.000000 BFGS: 130 12:15:06 -110.880149 0.000000 BFGS: 131 12:15:06 -110.880149 0.000000 BFGS: 132 12:15:06 -110.880149 0.000000 BFGS: 133 12:15:06 -110.880149 0.000000 BFGS: 134 12:15:06 -110.880149 0.000000 BFGS: 135 12:15:06 -110.880149 0.000000 BFGS: 136 12:15:06 -110.880149 0.000000 BFGS: 137 12:15:06 -110.880149 0.000000 BFGS: 138 12:15:06 -110.880149 0.000000 BFGS: 139 12:15:07 -110.880149 0.000000 BFGS: 140 12:15:07 -110.880149 0.000000 BFGS: 141 12:15:07 -110.880149 0.000000 BFGS: 142 12:15:07 -110.880149 0.000000 BFGS: 143 12:15:07 -110.880149 0.000000 BFGS: 144 12:15:07 -110.880149 0.000000 BFGS: 145 12:15:07 -110.880149 0.000000 BFGS: 146 12:15:07 -110.880149 0.000000 BFGS: 147 12:15:07 -110.880149 0.000000 BFGS: 148 12:15:07 -110.880149 0.000000 BFGS: 149 12:15:07 -110.880149 0.000000 BFGS: 150 12:15:07 -110.880149 0.000000 BFGS: 151 12:15:07 -110.880149 0.000000 BFGS: 152 12:15:07 -110.880149 0.000000 BFGS: 153 12:15:07 -110.880149 0.000000 BFGS: 154 12:15:07 -110.880149 0.000000 BFGS: 155 12:15:07 -110.880149 0.000000 BFGS: 156 12:15:07 -110.880149 0.000000 BFGS: 157 12:15:07 -110.880149 0.000000 BFGS: 158 12:15:07 -110.880149 0.000000 BFGS: 159 12:15:07 -110.880149 0.000000 BFGS: 160 12:15:07 -110.880149 0.000000 BFGS: 161 12:15:07 -110.880149 0.000000 BFGS: 162 12:15:07 -110.880149 0.000000 BFGS: 163 12:15:07 -110.880149 0.000000 BFGS: 164 12:15:07 -110.880149 0.000000 BFGS: 165 12:15:07 -110.880149 0.000000 BFGS: 166 12:15:07 -110.880149 0.000000 BFGS: 167 12:15:07 -110.880149 0.000000 BFGS: 168 12:15:08 -110.880149 0.000000 BFGS: 169 12:15:08 -110.880149 0.000000 BFGS: 170 12:15:08 -110.880149 0.000000 BFGS: 171 12:15:08 -110.880149 0.000000 BFGS: 172 12:15:08 -110.880149 0.000000 BFGS: 173 12:15:08 -110.880149 0.000000 BFGS: 174 12:15:08 -110.880149 0.000000 BFGS: 175 12:15:08 -110.880149 0.000000 BFGS: 176 12:15:08 -110.880149 0.000000 BFGS: 177 12:15:08 -110.880149 0.000000 BFGS: 178 12:15:08 -110.880149 0.000000 BFGS: 179 12:15:08 -110.880149 0.000000 BFGS: 180 12:15:08 -110.880149 0.000000 BFGS: 181 12:15:08 -110.880149 0.000000 BFGS: 182 12:15:08 -110.880149 0.000000 BFGS: 183 12:15:08 -110.880149 0.000000 BFGS: 184 12:15:08 -110.880149 0.000000 Minimization converged after 184 steps. Maximum force component: 9.844838761722005e-09 eV/Angstrom Maximum stress component: 9.425900946241195e-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. 0. 0.95825067] [0.66666667 0.33333333 0.29158401] [0.33333333 0.66666667 0.62491734] [0. 0. 0.56936179] [0.66666667 0.33333333 0.90269512] [0.33333333 0.66666667 0.23602845] [0. 0. 0.1804729 ] [0.66666667 0.33333333 0.51380623] [0.33333333 0.66666667 0.84713956] [0. 0. 0.79158401] [0.66666667 0.33333333 0.12491734] [0.33333333 0.66666667 0.45825067] [0. 0. 0.40269512] [0.66666667 0.33333333 0.73602845] [0.33333333 0.66666667 0.06936179] [0. 0. 0.6804729 ] [0.66666667 0.33333333 0.01380623] [0.33333333 0.66666667 0.34713956] [0. 0. 0.99991734] [0.66666667 0.33333333 0.33325067] [0.33333333 0.66666667 0.66658401] [0. 0. 0.61102845] [0.66666667 0.33333333 0.94436179] [0.33333333 0.66666667 0.27769512] [0. 0. 0.22213956] [0.66666667 0.33333333 0.5554729 ] [0.33333333 0.66666667 0.88880623] [0. 0. 0.83325067] [0.66666667 0.33333333 0.16658401] [0.33333333 0.66666667 0.49991734] [0. 0. 0.44436179] [0.66666667 0.33333333 0.77769512] [0.33333333 0.66666667 0.11102845] [0. 0. 0.72213956] [0.66666667 0.33333333 0.0554729 ] [0.33333333 0.66666667 0.38880623]] cellpar = Cell([[3.822618442430627, 4.542161521982037e-19, -1.8171361544312244e-17], [-1.9113092212153135, 3.310484680119826, 1.8227097676184365e-17], [-4.914619844043135e-16, 1.555463292697749e-16, 56.180787993278244]]) forces = [[-3.95283174e-26 1.25106007e-26 4.51862420e-09] [-3.95283174e-26 1.25106007e-26 4.51862420e-09] [-3.95283278e-26 1.25106007e-26 4.51862420e-09] [ 4.16067447e-26 -1.31684171e-26 -4.75621671e-09] [ 4.16067447e-26 -1.31684171e-26 -4.75621671e-09] [ 4.16065772e-26 -1.31682720e-26 -4.75621671e-09] [ 8.61226669e-26 -2.72583172e-26 -9.84483876e-09] [ 8.61226669e-26 -2.72583172e-26 -9.84483876e-09] [ 8.61230019e-26 -2.72586074e-26 -9.84483876e-09] [ 4.69045028e-26 -1.48453547e-26 -5.36189911e-09] [ 4.69045028e-26 -1.48453547e-26 -5.36189911e-09] [ 4.69040002e-26 -1.48443391e-26 -5.36189911e-09] [-4.25933969e-26 1.34813342e-26 4.86887041e-09] [-4.25935644e-26 1.34814793e-26 4.86887041e-09] [-4.25935644e-26 1.34814793e-26 4.86887041e-09] [-8.14127461e-26 2.57676406e-26 9.30643077e-09] [-8.14127461e-26 2.57676406e-26 9.30643077e-09] [-8.14127461e-26 2.57676406e-26 9.30643077e-09] [-6.81489994e-26 2.15689657e-26 7.79035736e-09] [-6.81489994e-26 2.15689657e-26 7.79035736e-09] [-6.81489994e-26 2.15689657e-26 7.79035736e-09] [ 1.04291912e-26 -3.30080953e-27 -1.19219837e-09] [ 1.04291912e-26 -3.30080953e-27 -1.19219837e-09] [ 1.04291912e-26 -3.30080953e-27 -1.19219837e-09] [ 6.46173082e-26 -2.04519319e-26 -7.38648382e-09] [ 6.46173082e-26 -2.04519319e-26 -7.38648382e-09] [ 6.46173082e-26 -2.04519319e-26 -7.38648382e-09] [ 5.27480780e-26 -1.66955382e-26 -6.02963110e-09] [ 5.27477429e-26 -1.66952481e-26 -6.02963110e-09] [ 5.27477429e-26 -1.66952481e-26 -6.02963110e-09] [-7.50683937e-27 2.37525564e-27 8.58270272e-10] [-7.50736290e-27 2.37627123e-27 8.58270272e-10] [-7.50736290e-27 2.37627123e-27 8.58270272e-10] [-6.32358272e-26 2.00139606e-26 7.22871497e-09] [-6.32358272e-26 2.00139606e-26 7.22871497e-09] [-6.32358168e-26 2.00139606e-26 7.22871497e-09]] stress = [-8.12979310e-12 -8.12979310e-12 -9.42590095e-12 -6.82907182e-27 1.17964422e-26 5.06795703e-28] energy per atom = -3.0800041305458707 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0