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 15:37:09 -123.133190 0.1963 BFGS: 1 15:37:09 -123.134812 0.1928 BFGS: 2 15:37:09 -123.158889 0.1636 BFGS: 3 15:37:09 -123.176242 0.1321 BFGS: 4 15:37:09 -123.188553 0.1423 BFGS: 5 15:37:09 -123.196318 0.1248 BFGS: 6 15:37:09 -123.199238 0.0768 BFGS: 7 15:37:09 -123.199671 0.0472 BFGS: 8 15:37:09 -123.199956 0.0224 BFGS: 9 15:37:09 -123.200031 0.0170 BFGS: 10 15:37:09 -123.200103 0.0115 BFGS: 11 15:37:10 -123.200137 0.0066 BFGS: 12 15:37:10 -123.200148 0.0033 BFGS: 13 15:37:10 -123.200150 0.0027 BFGS: 14 15:37:10 -123.200152 0.0019 BFGS: 15 15:37:10 -123.200152 0.0017 BFGS: 16 15:37:10 -123.200153 0.0017 BFGS: 17 15:37:10 -123.200154 0.0016 BFGS: 18 15:37:10 -123.200154 0.0014 BFGS: 19 15:37:10 -123.200154 0.0013 BFGS: 20 15:37:10 -123.200154 0.0013 BFGS: 21 15:37:10 -123.200155 0.0014 BFGS: 22 15:37:10 -123.200155 0.0015 BFGS: 23 15:37:10 -123.200156 0.0015 BFGS: 24 15:37:11 -123.200156 0.0014 BFGS: 25 15:37:11 -123.200157 0.0013 BFGS: 26 15:37:11 -123.200158 0.0015 BFGS: 27 15:37:11 -123.200159 0.0018 BFGS: 28 15:37:11 -123.200160 0.0020 BFGS: 29 15:37:11 -123.200162 0.0024 BFGS: 30 15:37:11 -123.200163 0.0023 BFGS: 31 15:37:11 -123.200163 0.0015 BFGS: 32 15:37:11 -123.200164 0.0010 BFGS: 33 15:37:11 -123.200164 0.0009 BFGS: 34 15:37:11 -123.200164 0.0009 BFGS: 35 15:37:11 -123.200165 0.0012 BFGS: 36 15:37:11 -123.200165 0.0011 BFGS: 37 15:37:11 -123.200165 0.0005 BFGS: 38 15:37:11 -123.200165 0.0003 BFGS: 39 15:37:11 -123.200165 0.0001 BFGS: 40 15:37:12 -123.200165 0.0000 BFGS: 41 15:37:12 -123.200165 0.0000 BFGS: 42 15:37:12 -123.200165 0.0000 BFGS: 43 15:37:12 -123.200165 0.0000 BFGS: 44 15:37:12 -123.200165 0.0000 BFGS: 45 15:37:12 -123.200165 0.0000 BFGS: 46 15:37:12 -123.200165 0.0001 BFGS: 47 15:37:12 -123.200165 0.0000 BFGS: 48 15:37:12 -123.200165 0.0000 BFGS: 49 15:37:12 -123.200165 0.0000 BFGS: 50 15:37:12 -123.200165 0.0000 BFGS: 51 15:37:12 -123.200165 0.0000 BFGS: 52 15:37:12 -123.200165 0.0000 BFGS: 53 15:37:12 -123.200165 0.0000 BFGS: 54 15:37:12 -123.200165 0.0000 BFGS: 55 15:37:12 -123.200165 0.0000 BFGS: 56 15:37:12 -123.200165 0.0000 BFGS: 57 15:37:12 -123.200165 0.0000 BFGS: 58 15:37:12 -123.200165 0.0000 BFGS: 59 15:37:13 -123.200165 0.0000 BFGS: 60 15:37:13 -123.200165 0.0000 BFGS: 61 15:37:13 -123.200165 0.0000 BFGS: 62 15:37:13 -123.200165 0.0000 BFGS: 63 15:37:13 -123.200165 0.0000 BFGS: 64 15:37:13 -123.200165 0.0000 BFGS: 65 15:37:13 -123.200165 0.0000 BFGS: 66 15:37:13 -123.200165 0.0000 BFGS: 67 15:37:13 -123.200165 0.0000 BFGS: 68 15:37:13 -123.200165 0.0000 BFGS: 69 15:37:13 -123.200165 0.0000 Minimization converged after 69 steps. Maximum force component: 9.628055338512156e-09 eV/Angstrom Maximum stress component: 1.1775430373252278e-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 = [[0.00000000e+00 3.15512842e-35 1.37500000e-01] [3.12738383e-36 0.00000000e+00 6.37500000e-01] [0.00000000e+00 0.00000000e+00 2.87500000e-01] [0.00000000e+00 0.00000000e+00 7.87500000e-01] [9.74449463e-37 0.00000000e+00 4.37500000e-01] [0.00000000e+00 1.18170263e-36 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] [0.00000000e+00 1.45540725e-36 4.00000000e-01] [2.88879343e-36 0.00000000e+00 9.00000000e-01] [1.05137384e-36 0.00000000e+00 1.00000000e-01] [0.00000000e+00 0.00000000e+00 6.00000000e-01] [0.00000000e+00 0.00000000e+00 2.50000000e-01] [0.00000000e+00 7.83622142e-37 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 4.41769701e-10]] cellpar = Cell([[3.8226184425620042, -3.76907279121708e-18, 1.5641894684604368e-26], [-1.9113092212810021, 3.310484680233603, 3.1283789367900006e-26], [2.554480723981073e-25, 7.3741506681932225e-25, 62.42309778153118]]) forces = [[-3.61209878e-31 -1.35948122e-31 5.76689618e-09] [-1.88446041e-31 -5.43996862e-31 5.76689618e-09] [-3.92643661e-31 -1.90418637e-31 3.47779038e-10] [-1.88468217e-31 -5.44060879e-31 3.47779038e-10] [-3.14091448e-31 -6.52806916e-31 6.01607713e-09] [-3.76914662e-31 -2.17554926e-31 6.01607713e-09] [-3.14077587e-31 -3.26327910e-31 9.40331844e-09] [-1.88431160e-31 -5.43953905e-31 9.40331844e-09] [-4.39750399e-31 -1.08778081e-31 2.95572639e-09] [ 6.28353089e-32 -1.08778081e-31 2.95572639e-09] [ 5.65405928e-31 -9.79325618e-31 -7.31420246e-10] [-3.76942274e-31 -1.08821638e-31 -7.31420246e-10] [ 7.53848352e-31 -4.35339196e-31 -7.38206909e-09] [-1.13084805e-30 2.17538789e-31 -7.38206909e-09] [ 3.43592201e-31 2.75513015e-31 6.78181931e-09] [ 2.51320606e-31 6.52958100e-31 6.78181931e-09] [ 4.39723094e-31 1.08699260e-31 -9.62805534e-09] [ 4.08311487e-31 1.63105758e-31 -9.62805534e-09] [-6.28149525e-32 1.08836845e-31 2.01871205e-09] [ 5.02593968e-31 2.38474016e-35 2.01871205e-09] [ 1.09958917e-31 6.80134043e-31 4.47025921e-09] [ 8.48131675e-31 -2.71979686e-31 4.47025921e-09] [-6.27958240e-32 1.08892064e-31 6.69308401e-09] [ 6.28506029e-32 1.08892064e-31 6.69308401e-09] [ 3.76922086e-31 2.17576359e-31 -4.20173255e-09] [-1.88486835e-31 6.52828350e-31 -4.20173255e-09] [ 6.28202553e-32 -1.08821537e-31 -7.22863061e-10] [-3.14145648e-32 -5.44150381e-32 -7.22863061e-10] [-1.25643768e-31 2.17633670e-31 6.49652231e-10] [-1.25643768e-31 2.17633670e-31 6.49652231e-10] [ 1.57067018e-31 5.98497422e-31 2.19542388e-09] [ 5.10447593e-31 2.04050305e-31 2.19542388e-09] [-1.13083243e-30 2.17583896e-31 -3.56373389e-09] [ 1.13080326e-30 -2.17668094e-31 -3.56373389e-09] [ 8.79505966e-31 2.17571082e-31 -4.64848515e-09] [-7.85309190e-31 7.88839319e-31 -4.64848515e-09] [-6.91086536e-31 3.26348961e-31 -7.62133462e-09] [ 8.79493800e-31 -6.52968018e-31 -7.62133462e-09] [-7.85326175e-31 4.89554544e-31 -8.79905341e-09] [ 1.38207469e-30 -6.52981930e-31 -8.79905341e-09]] stress = [ 1.17754304e-10 1.17754304e-10 1.03376025e-10 -1.13648307e-31 -3.98097194e-32 1.94959139e-26] energy per atom = -3.0800041305458965 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0