element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP16_156_3a3b2c_3a3b2c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7968', '6.5453013', '0.093764817', '0.59372584', '0.84376885', '3.4119297e-05', '0.50002619', '0.75002911', '0.34381677', '0.71877533', '0.96881231', '0.25003306', '0.62504179', '0.87502205', '0.21872431', '0.46876497', '0.12504147', '0.37501901'] Parameter values for parameter set 1: ['3.7957', '6.5367653', '0.093749158', '0.46874743', '0.84375737', '5.9784271e-05', '0.37501723', '0.75003345', '0.34374592', '0.71867822', '0.9688282', '0.2500466', '0.62505607', '0.87504162', '0.21875489', '0.59375741', '0.12507724', '0.5000494'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[3.3333333e-01 6.6666667e-01 9.3764817e-02] [3.3333333e-01 6.6666667e-01 5.9372584e-01] [3.3333333e-01 6.6666667e-01 8.4376885e-01] [0.0000000e+00 0.0000000e+00 3.4381677e-01] [0.0000000e+00 0.0000000e+00 7.1877533e-01] [0.0000000e+00 0.0000000e+00 9.6881231e-01] [6.6666667e-01 3.3333333e-01 2.1872431e-01] [6.6666667e-01 3.3333333e-01 4.6876497e-01] [3.3333333e-01 6.6666667e-01 3.4119297e-05] [3.3333333e-01 6.6666667e-01 5.0002619e-01] [3.3333333e-01 6.6666667e-01 7.5002911e-01] [0.0000000e+00 0.0000000e+00 2.5003306e-01] [0.0000000e+00 0.0000000e+00 6.2504179e-01] [0.0000000e+00 0.0000000e+00 8.7502205e-01] [6.6666667e-01 3.3333333e-01 1.2504147e-01] [6.6666667e-01 3.3333333e-01 3.7501901e-01]] spacegroup = 156 cell = [[3.7968, 0, 0], [-1.8984, 3.2881252530888, 0], [0, 0, 24.8512]] ========================================= Step Time Energy fmax BFGS: 0 11:35:26 -49.251821 0.212365 BFGS: 1 11:35:26 -49.253721 0.200278 BFGS: 2 11:35:26 -49.265151 0.178202 BFGS: 3 11:35:26 -49.270374 0.177850 BFGS: 4 11:35:26 -49.278267 0.120273 BFGS: 5 11:35:26 -49.279786 0.049930 BFGS: 6 11:35:26 -49.279964 0.016114 BFGS: 7 11:35:26 -49.279982 0.010602 BFGS: 8 11:35:27 -49.279990 0.006212 BFGS: 9 11:35:27 -49.279997 0.006499 BFGS: 10 11:35:27 -49.280002 0.007925 BFGS: 11 11:35:27 -49.280006 0.006082 BFGS: 12 11:35:27 -49.280009 0.005078 BFGS: 13 11:35:27 -49.280012 0.005319 BFGS: 14 11:35:27 -49.280014 0.005340 BFGS: 15 11:35:27 -49.280018 0.008221 BFGS: 16 11:35:27 -49.280025 0.010674 BFGS: 17 11:35:27 -49.280037 0.010971 BFGS: 18 11:35:27 -49.280051 0.008597 BFGS: 19 11:35:27 -49.280059 0.005849 BFGS: 20 11:35:27 -49.280061 0.002995 BFGS: 21 11:35:27 -49.280062 0.001993 BFGS: 22 11:35:27 -49.280063 0.002940 BFGS: 23 11:35:27 -49.280064 0.003821 BFGS: 24 11:35:27 -49.280065 0.003441 BFGS: 25 11:35:27 -49.280066 0.001780 BFGS: 26 11:35:27 -49.280066 0.000496 BFGS: 27 11:35:27 -49.280066 0.000133 BFGS: 28 11:35:27 -49.280066 0.000106 BFGS: 29 11:35:27 -49.280066 0.000100 BFGS: 30 11:35:27 -49.280066 0.000072 BFGS: 31 11:35:27 -49.280066 0.000070 BFGS: 32 11:35:27 -49.280066 0.000061 BFGS: 33 11:35:27 -49.280066 0.000063 BFGS: 34 11:35:27 -49.280066 0.000069 BFGS: 35 11:35:27 -49.280066 0.000088 BFGS: 36 11:35:27 -49.280066 0.000097 BFGS: 37 11:35:27 -49.280066 0.000063 BFGS: 38 11:35:27 -49.280066 0.000034 BFGS: 39 11:35:27 -49.280066 0.000022 BFGS: 40 11:35:27 -49.280066 0.000009 BFGS: 41 11:35:27 -49.280066 0.000003 BFGS: 42 11:35:27 -49.280066 0.000001 BFGS: 43 11:35:27 -49.280066 0.000001 BFGS: 44 11:35:27 -49.280066 0.000001 BFGS: 45 11:35:27 -49.280066 0.000001 BFGS: 46 11:35:27 -49.280066 0.000000 BFGS: 47 11:35:27 -49.280066 0.000000 BFGS: 48 11:35:27 -49.280066 0.000000 BFGS: 49 11:35:27 -49.280066 0.000000 BFGS: 50 11:35:27 -49.280066 0.000000 BFGS: 51 11:35:27 -49.280066 0.000000 BFGS: 52 11:35:27 -49.280066 0.000000 BFGS: 53 11:35:27 -49.280066 0.000000 BFGS: 54 11:35:27 -49.280066 0.000000 BFGS: 55 11:35:27 -49.280066 0.000000 BFGS: 56 11:35:27 -49.280066 0.000000 BFGS: 57 11:35:27 -49.280066 0.000000 BFGS: 58 11:35:27 -49.280066 0.000000 BFGS: 59 11:35:27 -49.280066 0.000000 BFGS: 60 11:35:27 -49.280066 0.000000 BFGS: 61 11:35:27 -49.280066 0.000000 BFGS: 62 11:35:27 -49.280066 0.000000 BFGS: 63 11:35:27 -49.280066 0.000000 BFGS: 64 11:35:27 -49.280066 0.000000 BFGS: 65 11:35:27 -49.280066 0.000000 BFGS: 66 11:35:27 -49.280066 0.000000 BFGS: 67 11:35:27 -49.280066 0.000000 BFGS: 68 11:35:27 -49.280066 0.000000 BFGS: 69 11:35:27 -49.280066 0.000000 BFGS: 70 11:35:27 -49.280066 0.000000 BFGS: 71 11:35:27 -49.280066 0.000000 BFGS: 72 11:35:27 -49.280066 0.000000 BFGS: 73 11:35:27 -49.280066 0.000000 BFGS: 74 11:35:27 -49.280066 0.000000 BFGS: 75 11:35:27 -49.280066 0.000000 BFGS: 76 11:35:27 -49.280066 0.000000 BFGS: 77 11:35:27 -49.280066 0.000000 BFGS: 78 11:35:27 -49.280066 0.000000 Minimization converged after 78 steps. Maximum force component: 9.946539127059228e-09 eV/Angstrom Maximum stress component: 9.685080442687127e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[3.33333330e-01 6.66666670e-01 9.37749999e-02] [3.33333330e-01 6.66666670e-01 5.93775000e-01] [3.33333330e-01 6.66666670e-01 8.43775000e-01] [9.99999997e-01 3.33333345e-09 3.43775000e-01] [9.99999997e-01 3.33333345e-09 7.18775000e-01] [9.99999997e-01 3.33333345e-09 9.68775000e-01] [6.66666663e-01 3.33333337e-01 2.18775000e-01] [6.66666663e-01 3.33333337e-01 4.68775000e-01] [3.33333330e-01 6.66666670e-01 2.49998837e-05] [3.33333330e-01 6.66666670e-01 5.00025000e-01] [3.33333330e-01 6.66666670e-01 7.50025000e-01] [9.99999997e-01 3.33333345e-09 2.50025000e-01] [9.99999997e-01 3.33333345e-09 6.25025000e-01] [9.99999997e-01 3.33333345e-09 8.75025000e-01] [6.66666663e-01 3.33333337e-01 1.25025000e-01] [6.66666663e-01 3.33333337e-01 3.75025000e-01]] cellpar = Cell([[3.8226184424994596, -4.420200340036399e-18, -5.041074415405012e-40], [-1.9113092212497298, 3.3104846801794308, 1.645257566855695e-39], [-3.2964504658436606e-39, 2.1306740188363387e-38, 24.969239107288473]]) forces = [[ 2.51292854e-31 -7.10039064e-48 -7.98037922e-09] [ 5.90155484e-49 -3.81449371e-48 -4.47018196e-09] [-5.78200141e-49 3.73721987e-48 4.37962521e-09] [ 5.02585707e-31 -4.35251990e-31 7.20287625e-09] [-1.23125403e-48 7.95825993e-48 9.32623636e-09] [ 1.23110398e-48 -7.95729009e-48 -9.32509981e-09] [ 8.79524988e-31 -8.70503981e-31 9.60061113e-09] [ 1.50775712e-30 -1.74100796e-30 -9.51417270e-09] [ 1.14228404e-48 -7.38319885e-48 -8.65232579e-09] [ 2.01034283e-30 -1.74100796e-30 -8.77614788e-09] [-1.26182915e-48 8.15588347e-48 9.55783019e-09] [ 1.25646427e-31 8.34228795e-48 9.94653913e-09] [-3.90922696e-49 2.52674457e-48 2.96107658e-09] [ 2.68594853e-49 -1.73607363e-48 -2.03449412e-09] [ 2.01034283e-30 -1.74100796e-30 3.53515942e-09] [ 7.60062029e-49 -4.91269150e-48 -5.75715325e-09]] stress = [-6.12030235e-12 -6.12030235e-12 -9.68508044e-12 -3.97642047e-34 -3.49735866e-48 -2.31953643e-27] energy per atom = -3.0800041305458907 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.3749158e-02] [0.0000000e+00 0.0000000e+00 4.6874743e-01] [0.0000000e+00 0.0000000e+00 8.4375737e-01] [3.3333333e-01 6.6666667e-01 3.4374592e-01] [3.3333333e-01 6.6666667e-01 7.1867822e-01] [3.3333333e-01 6.6666667e-01 9.6882820e-01] [6.6666667e-01 3.3333333e-01 2.1875489e-01] [6.6666667e-01 3.3333333e-01 5.9375741e-01] [0.0000000e+00 0.0000000e+00 5.9784271e-05] [0.0000000e+00 0.0000000e+00 3.7501723e-01] [0.0000000e+00 0.0000000e+00 7.5003345e-01] [3.3333333e-01 6.6666667e-01 2.5004660e-01] [3.3333333e-01 6.6666667e-01 6.2505607e-01] [3.3333333e-01 6.6666667e-01 8.7504162e-01] [6.6666667e-01 3.3333333e-01 1.2507724e-01] [6.6666667e-01 3.3333333e-01 5.0004940e-01]] spacegroup = 156 cell = [[3.7957, 0, 0], [-1.89785, 3.2871726251446, 0], [0, 0, 24.8116]] ========================================= Step Time Energy fmax BFGS: 0 11:35:29 -49.244920 0.223830 BFGS: 1 11:35:29 -49.247070 0.217189 BFGS: 2 11:35:29 -49.270266 0.115255 BFGS: 3 11:35:29 -49.278272 0.131384 BFGS: 4 11:35:29 -49.279505 0.086845 BFGS: 5 11:35:29 -49.279970 0.028516 BFGS: 6 11:35:29 -49.280028 0.012629 BFGS: 7 11:35:29 -49.280039 0.010311 BFGS: 8 11:35:29 -49.280045 0.006590 BFGS: 9 11:35:29 -49.280052 0.005913 BFGS: 10 11:35:29 -49.280056 0.004907 BFGS: 11 11:35:29 -49.280057 0.002626 BFGS: 12 11:35:29 -49.280058 0.002116 BFGS: 13 11:35:29 -49.280058 0.001928 BFGS: 14 11:35:29 -49.280058 0.001711 BFGS: 15 11:35:29 -49.280059 0.002128 BFGS: 16 11:35:29 -49.280060 0.002643 BFGS: 17 11:35:29 -49.280061 0.002863 BFGS: 18 11:35:29 -49.280061 0.002667 BFGS: 19 11:35:29 -49.280062 0.001909 BFGS: 20 11:35:29 -49.280062 0.001650 BFGS: 21 11:35:29 -49.280063 0.002909 BFGS: 22 11:35:29 -49.280064 0.004329 BFGS: 23 11:35:29 -49.280065 0.004717 BFGS: 24 11:35:29 -49.280066 0.003145 BFGS: 25 11:35:29 -49.280066 0.001043 BFGS: 26 11:35:29 -49.280066 0.000351 BFGS: 27 11:35:29 -49.280066 0.000232 BFGS: 28 11:35:29 -49.280066 0.000223 BFGS: 29 11:35:29 -49.280066 0.000194 BFGS: 30 11:35:29 -49.280066 0.000248 BFGS: 31 11:35:29 -49.280066 0.000279 BFGS: 32 11:35:29 -49.280066 0.000261 BFGS: 33 11:35:29 -49.280066 0.000269 BFGS: 34 11:35:29 -49.280066 0.000234 BFGS: 35 11:35:29 -49.280066 0.000158 BFGS: 36 11:35:29 -49.280066 0.000115 BFGS: 37 11:35:29 -49.280066 0.000107 BFGS: 38 11:35:29 -49.280066 0.000060 BFGS: 39 11:35:29 -49.280066 0.000017 BFGS: 40 11:35:29 -49.280066 0.000004 BFGS: 41 11:35:29 -49.280066 0.000002 BFGS: 42 11:35:29 -49.280066 0.000001 BFGS: 43 11:35:29 -49.280066 0.000001 BFGS: 44 11:35:29 -49.280066 0.000001 BFGS: 45 11:35:29 -49.280066 0.000001 BFGS: 46 11:35:29 -49.280066 0.000001 BFGS: 47 11:35:29 -49.280066 0.000000 BFGS: 48 11:35:29 -49.280066 0.000000 BFGS: 49 11:35:29 -49.280066 0.000000 BFGS: 50 11:35:29 -49.280066 0.000000 BFGS: 51 11:35:29 -49.280066 0.000000 BFGS: 52 11:35:29 -49.280066 0.000000 BFGS: 53 11:35:29 -49.280066 0.000000 BFGS: 54 11:35:29 -49.280066 0.000000 BFGS: 55 11:35:29 -49.280066 0.000000 BFGS: 56 11:35:29 -49.280066 0.000000 BFGS: 57 11:35:29 -49.280066 0.000000 BFGS: 58 11:35:29 -49.280066 0.000000 BFGS: 59 11:35:29 -49.280066 0.000000 BFGS: 60 11:35:29 -49.280066 0.000000 BFGS: 61 11:35:29 -49.280066 0.000000 BFGS: 62 11:35:29 -49.280066 0.000000 BFGS: 63 11:35:29 -49.280066 0.000000 BFGS: 64 11:35:29 -49.280066 0.000000 BFGS: 65 11:35:29 -49.280066 0.000000 BFGS: 66 11:35:29 -49.280066 0.000000 BFGS: 67 11:35:29 -49.280066 0.000000 Minimization converged after 67 steps. Maximum force component: 9.657795993489593e-09 eV/Angstrom Maximum stress component: 4.888508903394145e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[4.78309876e-43 0.00000000e+00 9.37749996e-02] [0.00000000e+00 4.85884869e-37 4.68775000e-01] [0.00000000e+00 1.50267361e-36 8.43774999e-01] [3.33333333e-01 6.66666667e-01 3.43774999e-01] [3.33333333e-01 6.66666667e-01 7.18774999e-01] [3.33333333e-01 6.66666667e-01 9.68774999e-01] [6.66666667e-01 3.33333333e-01 2.18775000e-01] [6.66666667e-01 3.33333333e-01 5.93775000e-01] [1.37142913e-37 0.00000000e+00 2.49995437e-05] [0.00000000e+00 6.59780643e-39 3.75025000e-01] [0.00000000e+00 2.52486869e-37 7.50024999e-01] [3.33333333e-01 6.66666667e-01 2.50025000e-01] [3.33333333e-01 6.66666667e-01 6.25025000e-01] [3.33333333e-01 6.66666667e-01 8.75024999e-01] [6.66666667e-01 3.33333333e-01 1.25025000e-01] [6.66666667e-01 3.33333333e-01 5.00025000e-01]] cellpar = Cell([[3.8226184424399663, -2.5008418520132145e-18, -4.197024416465109e-40], [-1.9113092212199831, 3.3104846801279146, 6.027776785174003e-38], [-2.7405033235839748e-39, 3.1446110090884873e-37, 24.969239108608654]]) forces = [[ 1.05999313e-48 -1.21629704e-46 -9.65779599e-09] [ 9.85995327e-50 -1.13138770e-47 -8.98358811e-10] [-2.93524365e-49 3.36806725e-47 2.67435547e-09] [ 2.01034283e-30 -1.74100796e-30 6.77377949e-09] [-1.00517141e-30 8.70503980e-31 -1.62458289e-11] [-4.63406864e-49 5.31739668e-47 4.22218674e-09] [ 7.59653321e-49 -8.71669878e-47 -6.92134370e-09] [ 7.63371965e-49 -8.75936863e-47 -6.95522496e-09] [ 1.21769975e-49 -1.39725867e-47 -1.10946905e-09] [-6.02422867e-49 6.91254619e-47 5.48878758e-09] [ 1.00517141e-30 -8.70503980e-31 6.38700954e-09] [-3.88585594e-49 4.45885443e-47 3.54047613e-09] [ 5.03414259e-49 -5.77646452e-47 -4.58670161e-09] [-8.94442351e-49 1.02633456e-46 8.14943180e-09] [ 4.23168577e-49 -4.85567945e-47 -3.85556817e-09] [ 3.55093037e-49 -4.07454158e-47 -3.23531917e-09]] stress = [-1.94537377e-11 -1.94537377e-11 4.88850890e-11 1.44234264e-46 5.01898451e-47 -1.72066192e-27] energy per atom = -3.080004130545886 =============================================== 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