element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP40_186_3a7b_3a7b 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7991', '16.338712', '0.13749776', '0.28749788', '0.43749901', '0.40000844', '0.099995133', '0.25000262', '0.087496755', '0.6874978', '0.23749748', '0.83749806', '0.38749854', '0.98748384', '0.5375145', '0.94999827', '0.34999735', '0.80000427', '0.19999984', '0.65000667', '0.05000332', '0.50000247'] 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.13749776] [0. 0. 0.28749788] [0. 0. 0.43749901] [0.33333333 0.66666667 0.08749675] [0.33333333 0.66666667 0.6874978 ] [0.33333333 0.66666667 0.23749748] [0.33333333 0.66666667 0.83749806] [0.33333333 0.66666667 0.38749854] [0.33333333 0.66666667 0.98748384] [0.33333333 0.66666667 0.5375145 ] [0. 0. 0.40000844] [0. 0. 0.09999513] [0. 0. 0.25000262] [0.33333333 0.66666667 0.94999827] [0.33333333 0.66666667 0.34999735] [0.33333333 0.66666667 0.80000427] [0.33333333 0.66666667 0.19999984] [0.33333333 0.66666667 0.65000667] [0.33333333 0.66666667 0.05000332] [0.33333333 0.66666667 0.50000247]] spacegroup = 186 cell = [[3.7991, 0, 0], [-1.89955, 3.2901171115175, 0], [0, 0, 62.0724]] ========================================= Step Time Energy fmax BFGS: 0 12:55:17 -123.133190 0.196316 BFGS: 1 12:55:18 -123.134812 0.192801 BFGS: 2 12:55:18 -123.158889 0.163629 BFGS: 3 12:55:18 -123.176242 0.132102 BFGS: 4 12:55:18 -123.188553 0.142300 BFGS: 5 12:55:18 -123.196318 0.124845 BFGS: 6 12:55:19 -123.199238 0.076771 BFGS: 7 12:55:19 -123.199671 0.047215 BFGS: 8 12:55:19 -123.199956 0.022391 BFGS: 9 12:55:19 -123.200031 0.016967 BFGS: 10 12:55:19 -123.200103 0.011548 BFGS: 11 12:55:19 -123.200137 0.006617 BFGS: 12 12:55:19 -123.200148 0.003348 BFGS: 13 12:55:19 -123.200150 0.002715 BFGS: 14 12:55:19 -123.200152 0.001876 BFGS: 15 12:55:19 -123.200152 0.001721 BFGS: 16 12:55:19 -123.200153 0.001736 BFGS: 17 12:55:19 -123.200154 0.001588 BFGS: 18 12:55:19 -123.200154 0.001372 BFGS: 19 12:55:19 -123.200154 0.001325 BFGS: 20 12:55:19 -123.200154 0.001346 BFGS: 21 12:55:20 -123.200155 0.001398 BFGS: 22 12:55:20 -123.200155 0.001509 BFGS: 23 12:55:20 -123.200156 0.001471 BFGS: 24 12:55:20 -123.200156 0.001400 BFGS: 25 12:55:20 -123.200157 0.001325 BFGS: 26 12:55:20 -123.200158 0.001491 BFGS: 27 12:55:21 -123.200159 0.001787 BFGS: 28 12:55:21 -123.200160 0.002034 BFGS: 29 12:55:21 -123.200162 0.002423 BFGS: 30 12:55:22 -123.200163 0.002301 BFGS: 31 12:55:22 -123.200163 0.001465 BFGS: 32 12:55:22 -123.200164 0.000999 BFGS: 33 12:55:22 -123.200164 0.000883 BFGS: 34 12:55:23 -123.200164 0.000873 BFGS: 35 12:55:23 -123.200165 0.001198 BFGS: 36 12:55:23 -123.200165 0.001064 BFGS: 37 12:55:23 -123.200165 0.000510 BFGS: 38 12:55:23 -123.200165 0.000277 BFGS: 39 12:55:23 -123.200165 0.000131 BFGS: 40 12:55:23 -123.200165 0.000043 BFGS: 41 12:55:23 -123.200165 0.000018 BFGS: 42 12:55:23 -123.200165 0.000017 BFGS: 43 12:55:23 -123.200165 0.000019 BFGS: 44 12:55:23 -123.200165 0.000029 BFGS: 45 12:55:23 -123.200165 0.000042 BFGS: 46 12:55:23 -123.200165 0.000052 BFGS: 47 12:55:23 -123.200165 0.000044 BFGS: 48 12:55:23 -123.200165 0.000026 BFGS: 49 12:55:24 -123.200165 0.000010 BFGS: 50 12:55:24 -123.200165 0.000005 BFGS: 51 12:55:24 -123.200165 0.000004 BFGS: 52 12:55:24 -123.200165 0.000003 BFGS: 53 12:55:24 -123.200165 0.000002 BFGS: 54 12:55:24 -123.200165 0.000001 BFGS: 55 12:55:25 -123.200165 0.000000 BFGS: 56 12:55:25 -123.200165 0.000000 BFGS: 57 12:55:25 -123.200165 0.000000 BFGS: 58 12:55:25 -123.200165 0.000000 BFGS: 59 12:55:26 -123.200165 0.000000 BFGS: 60 12:55:26 -123.200165 0.000000 BFGS: 61 12:55:26 -123.200165 0.000000 BFGS: 62 12:55:26 -123.200165 0.000000 BFGS: 63 12:55:26 -123.200165 0.000000 BFGS: 64 12:55:27 -123.200165 0.000000 BFGS: 65 12:55:27 -123.200165 0.000000 BFGS: 66 12:55:27 -123.200165 0.000000 BFGS: 67 12:55:27 -123.200165 0.000000 BFGS: 68 12:55:27 -123.200165 0.000000 BFGS: 69 12:55:27 -123.200165 0.000000 Minimization converged after 69 steps. Maximum force component: 9.62801327705828e-09 eV/Angstrom Maximum stress component: 1.177550351938883e-10 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[7.76996681e-35 4.44562978e-36 1.37500000e-01] [0.00000000e+00 2.27820772e-35 6.37500000e-01] [0.00000000e+00 7.52774371e-37 2.87500000e-01] [2.83748771e-38 1.24988952e-36 7.87500000e-01] [0.00000000e+00 0.00000000e+00 4.37500000e-01] [8.19165337e-37 0.00000000e+00 9.37500000e-01] [3.33333333e-01 6.66666667e-01 8.75000004e-02] [6.66666667e-01 3.33333333e-01 5.87500000e-01] [3.33333333e-01 6.66666667e-01 6.87500000e-01] [6.66666667e-01 3.33333333e-01 1.87500000e-01] [3.33333333e-01 6.66666667e-01 2.37500000e-01] [6.66666667e-01 3.33333333e-01 7.37500000e-01] [3.33333333e-01 6.66666667e-01 8.37500000e-01] [6.66666667e-01 3.33333333e-01 3.37500000e-01] [3.33333333e-01 6.66666667e-01 3.87500000e-01] [6.66666667e-01 3.33333333e-01 8.87500000e-01] [3.33333333e-01 6.66666667e-01 9.87500000e-01] [6.66666667e-01 3.33333333e-01 4.87500000e-01] [3.33333333e-01 6.66666667e-01 5.37500000e-01] [6.66666667e-01 3.33333333e-01 3.75000004e-02] [1.16509059e-36 2.69862510e-37 4.00000000e-01] [0.00000000e+00 6.24944761e-37 9.00000000e-01] [0.00000000e+00 4.50954458e-37 1.00000000e-01] [2.86439759e-36 0.00000000e+00 6.00000000e-01] [1.39364717e-36 0.00000000e+00 2.50000000e-01] [0.00000000e+00 1.67598822e-36 7.50000000e-01] [3.33333333e-01 6.66666667e-01 9.50000000e-01] [6.66666667e-01 3.33333333e-01 4.50000000e-01] [3.33333333e-01 6.66666667e-01 3.50000000e-01] [6.66666667e-01 3.33333333e-01 8.50000000e-01] [3.33333333e-01 6.66666667e-01 8.00000000e-01] [6.66666667e-01 3.33333333e-01 3.00000000e-01] [3.33333333e-01 6.66666667e-01 2.00000000e-01] [6.66666667e-01 3.33333333e-01 7.00000000e-01] [3.33333333e-01 6.66666667e-01 6.50000000e-01] [6.66666667e-01 3.33333333e-01 1.50000000e-01] [3.33333333e-01 6.66666667e-01 5.00000004e-02] [6.66666667e-01 3.33333333e-01 5.50000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 4.41787115e-10]] cellpar = Cell([[3.822618442562006, -3.499641690453765e-18, 1.57952602248238e-23], [-1.911309221281003, 3.3104846802336043, 3.1590520449518435e-23], [2.579526878854281e-22, 7.446452689442077e-22, 62.4230977815312]]) forces = [[-1.01815085e-31 2.86421155e-31 5.76705063e-09] [ 2.38313423e-32 6.87951594e-32 5.76705063e-09] [-1.25502705e-30 1.74515685e-30 3.47798890e-10] [ 2.01178005e-30 4.14889372e-33 3.47798890e-10] [-1.00786360e-31 -1.45861162e-31 6.01599628e-09] [-2.26432786e-31 5.07016823e-31 6.01599628e-09] [ 1.54661497e-30 -7.58331050e-31 9.40337917e-09] [-1.59454571e-30 7.65050916e-31 9.40337917e-09] [-1.49554280e-30 9.05763701e-31 2.95579795e-09] [ 1.51997145e-30 -8.35244260e-31 2.95579795e-09] [ 2.48270384e-31 -4.43977109e-31 -7.31420649e-10] [-6.31254604e-31 -2.26351114e-31 -7.31420649e-10] [-3.05054899e-32 -8.80617639e-32 -7.38215675e-09] [-3.05054899e-32 -8.80617639e-32 -7.38215675e-09] [ 1.03319600e-30 8.09000136e-32 6.78179218e-09] [-9.76218401e-32 5.16152004e-31 6.78179218e-09] [-1.65432532e-31 1.02773404e-31 -9.62801328e-09] [ 1.09103174e-30 -3.32478586e-31 -9.62801328e-09] [-1.37376844e-30 6.76960000e-31 2.01877866e-09] [ 6.36574389e-31 -1.93543980e-31 2.01877866e-09] [-2.49445524e-30 9.23831808e-31 4.47043490e-09] [ 1.96599292e-30 -9.25989150e-31 4.47043490e-09] [ 2.76577532e-32 7.98410561e-32 6.69302051e-09] [ 2.76577532e-32 7.98410561e-32 6.69302051e-09] [-5.19949140e-31 8.20380070e-31 -4.20185277e-09] [ 1.23910084e-30 -5.01239108e-32 -4.20185277e-09] [-2.98712241e-33 -8.62307964e-33 -7.22866801e-10] [ 2.48305731e-31 -8.62307964e-33 -7.22866801e-10] [ 1.38479554e-30 -6.45127499e-31 6.49717915e-10] [-1.25377942e-30 4.43002477e-31 6.49717915e-10] [ 2.60365010e-31 -4.09062930e-31 2.19541079e-09] [-6.19159978e-31 -1.91436935e-31 2.19541079e-09] [ 6.13505269e-31 -2.60138792e-31 -3.56381837e-09] [-1.39683756e-30 6.10365188e-31 -3.56381837e-09] [ 2.24242615e-30 -4.90705147e-31 -4.64859978e-09] [-2.02955237e-30 1.68555480e-30 -4.64859978e-09] [ 5.96738364e-31 -3.08540680e-31 -7.62131514e-09] [-1.41360447e-30 5.61963300e-31 -7.62131514e-09] [-3.63609039e-32 -1.04964888e-31 -8.79913397e-09] [-3.63609039e-32 -1.04964888e-31 -8.79913397e-09]] stress = [ 1.17755035e-10 1.17755035e-10 1.03375786e-10 -1.16047267e-28 -4.01994015e-29 -2.25529703e-26] 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