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 11:39:59 -49.251821 0.212365 BFGS: 1 11:39:59 -49.253721 0.200278 BFGS: 2 11:39:59 -49.265151 0.178202 BFGS: 3 11:39:59 -49.270374 0.177850 BFGS: 4 11:39:59 -49.278267 0.120273 BFGS: 5 11:39:59 -49.279786 0.049930 BFGS: 6 11:39:59 -49.279964 0.016114 BFGS: 7 11:39:59 -49.279982 0.010602 BFGS: 8 11:39:59 -49.279990 0.006212 BFGS: 9 11:39:59 -49.279997 0.006499 BFGS: 10 11:39:59 -49.280002 0.007925 BFGS: 11 11:39:59 -49.280006 0.006082 BFGS: 12 11:39:59 -49.280009 0.005078 BFGS: 13 11:39:59 -49.280012 0.005319 BFGS: 14 11:39:59 -49.280014 0.005340 BFGS: 15 11:39:59 -49.280018 0.008221 BFGS: 16 11:39:59 -49.280025 0.010674 BFGS: 17 11:39:59 -49.280037 0.010971 BFGS: 18 11:39:59 -49.280051 0.008597 BFGS: 19 11:39:59 -49.280059 0.005849 BFGS: 20 11:39:59 -49.280061 0.002995 BFGS: 21 11:39:59 -49.280062 0.001993 BFGS: 22 11:39:59 -49.280063 0.002940 BFGS: 23 11:39:59 -49.280064 0.003821 BFGS: 24 11:39:59 -49.280065 0.003441 BFGS: 25 11:39:59 -49.280066 0.001780 BFGS: 26 11:39:59 -49.280066 0.000496 BFGS: 27 11:39:59 -49.280066 0.000133 BFGS: 28 11:39:59 -49.280066 0.000106 BFGS: 29 11:39:59 -49.280066 0.000100 BFGS: 30 11:39:59 -49.280066 0.000072 BFGS: 31 11:39:59 -49.280066 0.000070 BFGS: 32 11:39:59 -49.280066 0.000061 BFGS: 33 11:39:59 -49.280066 0.000063 BFGS: 34 11:39:59 -49.280066 0.000069 BFGS: 35 11:39:59 -49.280066 0.000088 BFGS: 36 11:39:59 -49.280066 0.000097 BFGS: 37 11:39:59 -49.280066 0.000063 BFGS: 38 11:39:59 -49.280066 0.000034 BFGS: 39 11:39:59 -49.280066 0.000022 BFGS: 40 11:39:59 -49.280066 0.000009 BFGS: 41 11:39:59 -49.280066 0.000003 BFGS: 42 11:39:59 -49.280066 0.000001 BFGS: 43 11:39:59 -49.280066 0.000001 BFGS: 44 11:39:59 -49.280066 0.000001 BFGS: 45 11:39:59 -49.280066 0.000001 BFGS: 46 11:39:59 -49.280066 0.000000 BFGS: 47 11:39:59 -49.280066 0.000000 BFGS: 48 11:39:59 -49.280066 0.000000 BFGS: 49 11:39:59 -49.280066 0.000000 BFGS: 50 11:39:59 -49.280066 0.000000 BFGS: 51 11:39:59 -49.280066 0.000000 BFGS: 52 11:39:59 -49.280066 0.000000 BFGS: 53 11:39:59 -49.280066 0.000000 BFGS: 54 11:39:59 -49.280066 0.000000 BFGS: 55 11:39:59 -49.280066 0.000000 BFGS: 56 11:39:59 -49.280066 0.000000 BFGS: 57 11:39:59 -49.280066 0.000000 BFGS: 58 11:39:59 -49.280066 0.000000 BFGS: 59 11:39:59 -49.280066 0.000000 BFGS: 60 11:39:59 -49.280066 0.000000 BFGS: 61 11:39:59 -49.280066 0.000000 BFGS: 62 11:39:59 -49.280066 0.000000 BFGS: 63 11:39:59 -49.280066 0.000000 BFGS: 64 11:39:59 -49.280066 0.000000 BFGS: 65 11:39:59 -49.280066 0.000000 BFGS: 66 11:39:59 -49.280066 0.000000 BFGS: 67 11:39:59 -49.280066 0.000000 BFGS: 68 11:40:00 -49.280066 0.000000 BFGS: 69 11:40:00 -49.280066 0.000000 BFGS: 70 11:40:00 -49.280066 0.000000 BFGS: 71 11:40:00 -49.280066 0.000000 BFGS: 72 11:40:00 -49.280066 0.000000 BFGS: 73 11:40:00 -49.280066 0.000000 BFGS: 74 11:40:00 -49.280066 0.000000 BFGS: 75 11:40:00 -49.280066 0.000000 BFGS: 76 11:40:00 -49.280066 0.000000 BFGS: 77 11:40:00 -49.280066 0.000000 BFGS: 78 11:40:00 -49.280066 0.000000 Minimization converged after 78 steps. Maximum force component: 9.946531320803587e-09 eV/Angstrom Maximum stress component: 9.684735407111536e-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, -4.3882931672894916e-18, 1.290465112598547e-40], [-1.9113092212497298, 3.3104846801794316, 1.6194960500644782e-40], [8.437819542990852e-40, -1.6768702338135741e-38, 24.969239107288484]]) forces = [[-1.50775712e-30 1.74100796e-30 -7.98038744e-09] [-1.51062137e-49 3.00209786e-48 -4.47023854e-09] [ 1.48000802e-49 -2.94125916e-48 4.37964738e-09] [ 2.43406061e-49 -4.83727314e-48 7.20288471e-09] [ 2.01034283e-30 -1.74100796e-30 9.32623156e-09] [-3.15121047e-49 6.26248406e-48 -9.32507827e-09] [ 3.24432186e-49 -6.44752678e-48 9.60061397e-09] [ 2.01034283e-30 -1.74100796e-30 -9.51416446e-09] [-2.92388047e-49 5.81070513e-48 -8.65236217e-09] [-2.96569540e-49 5.89380505e-48 -8.77610113e-09] [ 3.22985993e-49 -6.41878621e-48 9.55781815e-09] [ 3.36121722e-49 -6.67983603e-48 9.94653132e-09] [ 1.00064903e-49 -1.98861634e-48 2.96112578e-09] [-6.87510542e-50 1.36630791e-48 -2.03448474e-09] [ 1.19463053e-49 -2.37412091e-48 3.53515683e-09] [-1.94552009e-49 3.86638363e-48 -5.75719309e-09]] stress = [-6.11997726e-12 -6.11997726e-12 -9.68473541e-12 2.73098854e-48 9.47770178e-49 8.60895117e-28] 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 11:40:01 -49.244920 0.223830 BFGS: 1 11:40:01 -49.247070 0.217189 BFGS: 2 11:40:01 -49.270266 0.115255 BFGS: 3 11:40:01 -49.278272 0.131384 BFGS: 4 11:40:01 -49.279505 0.086845 BFGS: 5 11:40:01 -49.279970 0.028516 BFGS: 6 11:40:01 -49.280028 0.012629 BFGS: 7 11:40:01 -49.280039 0.010311 BFGS: 8 11:40:01 -49.280045 0.006590 BFGS: 9 11:40:01 -49.280052 0.005913 BFGS: 10 11:40:01 -49.280056 0.004907 BFGS: 11 11:40:01 -49.280057 0.002626 BFGS: 12 11:40:01 -49.280058 0.002116 BFGS: 13 11:40:01 -49.280058 0.001928 BFGS: 14 11:40:01 -49.280058 0.001711 BFGS: 15 11:40:01 -49.280059 0.002128 BFGS: 16 11:40:01 -49.280060 0.002643 BFGS: 17 11:40:01 -49.280061 0.002863 BFGS: 18 11:40:01 -49.280061 0.002667 BFGS: 19 11:40:01 -49.280062 0.001909 BFGS: 20 11:40:01 -49.280062 0.001650 BFGS: 21 11:40:01 -49.280063 0.002909 BFGS: 22 11:40:01 -49.280064 0.004329 BFGS: 23 11:40:01 -49.280065 0.004717 BFGS: 24 11:40:01 -49.280066 0.003145 BFGS: 25 11:40:01 -49.280066 0.001043 BFGS: 26 11:40:01 -49.280066 0.000351 BFGS: 27 11:40:01 -49.280066 0.000232 BFGS: 28 11:40:01 -49.280066 0.000223 BFGS: 29 11:40:01 -49.280066 0.000194 BFGS: 30 11:40:01 -49.280066 0.000248 BFGS: 31 11:40:01 -49.280066 0.000279 BFGS: 32 11:40:01 -49.280066 0.000261 BFGS: 33 11:40:01 -49.280066 0.000269 BFGS: 34 11:40:01 -49.280066 0.000234 BFGS: 35 11:40:01 -49.280066 0.000158 BFGS: 36 11:40:01 -49.280066 0.000115 BFGS: 37 11:40:01 -49.280066 0.000107 BFGS: 38 11:40:01 -49.280066 0.000060 BFGS: 39 11:40:01 -49.280066 0.000017 BFGS: 40 11:40:01 -49.280066 0.000004 BFGS: 41 11:40:01 -49.280066 0.000002 BFGS: 42 11:40:01 -49.280066 0.000001 BFGS: 43 11:40:01 -49.280066 0.000001 BFGS: 44 11:40:01 -49.280066 0.000001 BFGS: 45 11:40:01 -49.280066 0.000001 BFGS: 46 11:40:01 -49.280066 0.000001 BFGS: 47 11:40:01 -49.280066 0.000000 BFGS: 48 11:40:01 -49.280066 0.000000 BFGS: 49 11:40:01 -49.280066 0.000000 BFGS: 50 11:40:01 -49.280066 0.000000 BFGS: 51 11:40:01 -49.280066 0.000000 BFGS: 52 11:40:01 -49.280066 0.000000 BFGS: 53 11:40:01 -49.280066 0.000000 BFGS: 54 11:40:01 -49.280066 0.000000 BFGS: 55 11:40:01 -49.280066 0.000000 BFGS: 56 11:40:01 -49.280066 0.000000 BFGS: 57 11:40:01 -49.280066 0.000000 BFGS: 58 11:40:01 -49.280066 0.000000 BFGS: 59 11:40:01 -49.280066 0.000000 BFGS: 60 11:40:01 -49.280066 0.000000 BFGS: 61 11:40:01 -49.280066 0.000000 BFGS: 62 11:40:01 -49.280066 0.000000 BFGS: 63 11:40:01 -49.280066 0.000000 BFGS: 64 11:40:01 -49.280066 0.000000 BFGS: 65 11:40:01 -49.280066 0.000000 BFGS: 66 11:40:01 -49.280066 0.000000 BFGS: 67 11:40:01 -49.280066 0.000000 Minimization converged after 67 steps. Maximum force component: 9.657815658314915e-09 eV/Angstrom Maximum stress component: 4.888487224478654e-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 = [[5.23151427e-44 0.00000000e+00 9.37749996e-02] [1.61161561e-37 4.07943079e-37 4.68775000e-01] [0.00000000e+00 4.66248814e-37 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] [0.00000000e+00 6.27627218e-37 2.49995437e-05] [0.00000000e+00 4.42270422e-37 3.75025000e-01] [7.87184083e-38 0.00000000e+00 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([[3.8226184424399654, -2.5991757330512093e-18, 4.481727605585176e-42], [-1.9113092212199827, 3.3104846801279133, -6.1983020651213954e-40], [2.9281773598091437e-41, -6.94056399122761e-40, 24.969239108608654]]) forces = [[-1.13258546e-50 2.68453065e-49 -9.65781566e-09] [-1.05352119e-51 2.49712718e-50 -8.98361656e-10] [ 3.13625734e-51 -7.43376923e-50 2.67435848e-09] [ 7.94372803e-51 -1.88287614e-49 6.77379886e-09] [ 2.01034283e-30 -1.74100796e-30 -1.62775606e-11] [-2.01034283e-30 1.74100796e-30 4.22226322e-09] [-8.11677705e-51 1.92389339e-49 -6.92136173e-09] [-8.15649604e-51 1.93330785e-49 -6.95523102e-09] [-1.30112775e-51 3.08402097e-50 -1.10950144e-09] [ 2.01034283e-30 -1.74100796e-30 5.48884681e-09] [ 7.49016928e-51 -1.77537057e-49 6.38703893e-09] [ 4.15199798e-51 -9.84134638e-50 3.54050379e-09] [-5.37891133e-51 1.27494594e-49 -4.58672091e-09] [ 2.01034283e-30 -1.74100796e-30 8.14936042e-09] [-4.52146674e-51 1.07170862e-49 -3.85555826e-09] [-3.79413126e-51 8.99310649e-50 -3.23534264e-09]] stress = [-1.94539573e-11 -1.94539573e-11 4.88848722e-11 -1.98821024e-34 -3.80613184e-49 3.78397350e-27] energy per atom = -3.080004130545885 =============================================== 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