element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b 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: 1 Parameter values for parameter set 0: ['3.7985', '13.078715', '0.10935711', '0.29685812', '0.48432723', '0.062525927', '0.25001392', '0.43749509', '0.046891375', '0.67185625', '0.23435609', '0.85935969', '0.42185691', '1.5212741e-05', '0.62501158', '0.18750278', '0.81252219', '0.37501053'] 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 = [[0.0000000e+00 0.0000000e+00 1.0935711e-01] [0.0000000e+00 0.0000000e+00 2.9685812e-01] [0.0000000e+00 0.0000000e+00 4.8432723e-01] [3.3333333e-01 6.6666667e-01 4.6891375e-02] [3.3333333e-01 6.6666667e-01 6.7185625e-01] [3.3333333e-01 6.6666667e-01 2.3435609e-01] [3.3333333e-01 6.6666667e-01 8.5935969e-01] [3.3333333e-01 6.6666667e-01 4.2185691e-01] [0.0000000e+00 0.0000000e+00 6.2525927e-02] [0.0000000e+00 0.0000000e+00 2.5001392e-01] [0.0000000e+00 0.0000000e+00 4.3749509e-01] [3.3333333e-01 6.6666667e-01 1.5212741e-05] [3.3333333e-01 6.6666667e-01 6.2501158e-01] [3.3333333e-01 6.6666667e-01 1.8750278e-01] [3.3333333e-01 6.6666667e-01 8.1252219e-01] [3.3333333e-01 6.6666667e-01 3.7501053e-01]] spacegroup = 186 cell = [[3.7985, 0, 0], [-1.89925, 3.2895974962752, 0], [0, 0, 49.6795]] ========================================= Step Time Energy fmax BFGS: 0 11:27:32 -98.507183 0.193536 BFGS: 1 11:27:32 -98.508771 0.190946 BFGS: 2 11:27:32 -98.532307 0.141660 BFGS: 3 11:27:32 -98.547715 0.092674 BFGS: 4 11:27:32 -98.556338 0.082747 BFGS: 5 11:27:32 -98.558953 0.069077 BFGS: 6 11:27:32 -98.559414 0.051317 BFGS: 7 11:27:32 -98.559830 0.023055 BFGS: 8 11:27:32 -98.559934 0.024423 BFGS: 9 11:27:32 -98.560009 0.019829 BFGS: 10 11:27:32 -98.560052 0.010938 BFGS: 11 11:27:32 -98.560072 0.005773 BFGS: 12 11:27:32 -98.560078 0.004146 BFGS: 13 11:27:32 -98.560082 0.003568 BFGS: 14 11:27:33 -98.560086 0.003910 BFGS: 15 11:27:33 -98.560089 0.004468 BFGS: 16 11:27:33 -98.560091 0.003475 BFGS: 17 11:27:33 -98.560093 0.002721 BFGS: 18 11:27:33 -98.560094 0.002976 BFGS: 19 11:27:33 -98.560095 0.003224 BFGS: 20 11:27:33 -98.560097 0.003342 BFGS: 21 11:27:33 -98.560098 0.003201 BFGS: 22 11:27:33 -98.560100 0.002827 BFGS: 23 11:27:33 -98.560101 0.003258 BFGS: 24 11:27:33 -98.560103 0.002977 BFGS: 25 11:27:33 -98.560106 0.003926 BFGS: 26 11:27:33 -98.560110 0.006195 BFGS: 27 11:27:33 -98.560116 0.007705 BFGS: 28 11:27:33 -98.560124 0.007015 BFGS: 29 11:27:33 -98.560129 0.003852 BFGS: 30 11:27:33 -98.560132 0.002063 BFGS: 31 11:27:33 -98.560132 0.000640 BFGS: 32 11:27:33 -98.560132 0.000154 BFGS: 33 11:27:33 -98.560132 0.000077 BFGS: 34 11:27:33 -98.560132 0.000058 BFGS: 35 11:27:33 -98.560132 0.000058 BFGS: 36 11:27:33 -98.560132 0.000086 BFGS: 37 11:27:33 -98.560132 0.000105 BFGS: 38 11:27:33 -98.560132 0.000129 BFGS: 39 11:27:34 -98.560132 0.000116 BFGS: 40 11:27:34 -98.560132 0.000058 BFGS: 41 11:27:34 -98.560132 0.000018 BFGS: 42 11:27:34 -98.560132 0.000013 BFGS: 43 11:27:34 -98.560132 0.000012 BFGS: 44 11:27:34 -98.560132 0.000011 BFGS: 45 11:27:34 -98.560132 0.000006 BFGS: 46 11:27:34 -98.560132 0.000002 BFGS: 47 11:27:34 -98.560132 0.000001 BFGS: 48 11:27:34 -98.560132 0.000000 BFGS: 49 11:27:34 -98.560132 0.000000 BFGS: 50 11:27:34 -98.560132 0.000000 BFGS: 51 11:27:34 -98.560132 0.000000 BFGS: 52 11:27:34 -98.560132 0.000000 BFGS: 53 11:27:34 -98.560132 0.000000 BFGS: 54 11:27:34 -98.560132 0.000000 BFGS: 55 11:27:34 -98.560132 0.000000 BFGS: 56 11:27:34 -98.560132 0.000000 BFGS: 57 11:27:34 -98.560132 0.000000 BFGS: 58 11:27:34 -98.560132 0.000000 BFGS: 59 11:27:35 -98.560132 0.000000 BFGS: 60 11:27:35 -98.560132 0.000000 BFGS: 61 11:27:35 -98.560132 0.000000 BFGS: 62 11:27:35 -98.560132 0.000000 BFGS: 63 11:27:35 -98.560132 0.000000 BFGS: 64 11:27:35 -98.560132 0.000000 BFGS: 65 11:27:35 -98.560132 0.000000 BFGS: 66 11:27:35 -98.560132 0.000000 BFGS: 67 11:27:35 -98.560132 0.000000 BFGS: 68 11:27:35 -98.560132 0.000000 BFGS: 69 11:27:35 -98.560132 0.000000 BFGS: 70 11:27:35 -98.560132 0.000000 BFGS: 71 11:27:35 -98.560132 0.000000 BFGS: 72 11:27:35 -98.560132 0.000000 BFGS: 73 11:27:35 -98.560132 0.000000 BFGS: 74 11:27:35 -98.560132 0.000000 BFGS: 75 11:27:35 -98.560132 0.000000 BFGS: 76 11:27:35 -98.560132 0.000000 BFGS: 77 11:27:35 -98.560132 0.000000 BFGS: 78 11:27:35 -98.560132 0.000000 BFGS: 79 11:27:35 -98.560132 0.000000 BFGS: 80 11:27:36 -98.560132 0.000000 BFGS: 81 11:27:36 -98.560132 0.000000 BFGS: 82 11:27:36 -98.560132 0.000000 BFGS: 83 11:27:36 -98.560132 0.000000 BFGS: 84 11:27:36 -98.560132 0.000000 BFGS: 85 11:27:36 -98.560132 0.000000 BFGS: 86 11:27:36 -98.560132 0.000000 BFGS: 87 11:27:36 -98.560132 0.000000 BFGS: 88 11:27:36 -98.560132 0.000000 BFGS: 89 11:27:36 -98.560132 0.000000 BFGS: 90 11:27:36 -98.560132 0.000000 BFGS: 91 11:27:36 -98.560132 0.000000 BFGS: 92 11:27:36 -98.560132 0.000000 BFGS: 93 11:27:36 -98.560132 0.000000 BFGS: 94 11:27:36 -98.560132 0.000000 BFGS: 95 11:27:36 -98.560132 0.000000 BFGS: 96 11:27:36 -98.560132 0.000000 BFGS: 97 11:27:36 -98.560132 0.000000 BFGS: 98 11:27:36 -98.560132 0.000000 BFGS: 99 11:27:36 -98.560132 0.000000 BFGS: 100 11:27:37 -98.560132 0.000000 Minimization converged after 100 steps. Maximum force component: 9.880716623361653e-09 eV/Angstrom Maximum stress component: 3.0380536280542824e-11 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', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 1.09372500e-01] [0.00000000e+00 6.62796769e-36 6.09372500e-01] [2.49958810e-36 0.00000000e+00 2.96872500e-01] [0.00000000e+00 0.00000000e+00 7.96872500e-01] [2.00348055e-36 0.00000000e+00 4.84372500e-01] [0.00000000e+00 3.57576153e-36 9.84372500e-01] [3.33333333e-01 6.66666667e-01 4.68725003e-02] [6.66666667e-01 3.33333333e-01 5.46872500e-01] [3.33333333e-01 6.66666667e-01 6.71872500e-01] [6.66666667e-01 3.33333333e-01 1.71872500e-01] [3.33333333e-01 6.66666667e-01 2.34372500e-01] [6.66666667e-01 3.33333333e-01 7.34372500e-01] [3.33333333e-01 6.66666667e-01 8.59372500e-01] [6.66666667e-01 3.33333333e-01 3.59372500e-01] [3.33333333e-01 6.66666667e-01 4.21872500e-01] [6.66666667e-01 3.33333333e-01 9.21872500e-01] [0.00000000e+00 0.00000000e+00 6.24975003e-02] [0.00000000e+00 9.58913252e-38 5.62497500e-01] [0.00000000e+00 9.74994026e-37 2.49997500e-01] [5.49438141e-37 0.00000000e+00 7.49997500e-01] [0.00000000e+00 1.63066515e-36 4.37497500e-01] [1.28038149e-36 0.00000000e+00 9.37497500e-01] [3.33333333e-01 6.66666667e-01 9.99997500e-01] [6.66666667e-01 3.33333333e-01 4.99997500e-01] [3.33333333e-01 6.66666667e-01 6.24997500e-01] [6.66666667e-01 3.33333333e-01 1.24997500e-01] [3.33333333e-01 6.66666667e-01 1.87497500e-01] [6.66666667e-01 3.33333333e-01 6.87497500e-01] [3.33333333e-01 6.66666667e-01 8.12497500e-01] [6.66666667e-01 3.33333333e-01 3.12497500e-01] [3.33333333e-01 6.66666667e-01 3.74997500e-01] [6.66666667e-01 3.33333333e-01 8.74997500e-01]] cellpar = Cell([[3.822618442434774, 1.382291202457932e-20, 7.802264936894626e-32], [-1.911309221217387, 3.3104846801234173, 1.5604577701184435e-31], [1.0194644388083348e-30, 2.9429360142276746e-30, 49.938478218049646]]) forces = [[-1.25646427e-31 6.52877985e-31 2.37667549e-10] [-2.51292854e-31 -4.35251990e-31 2.37667549e-10] [-2.51292854e-31 4.35251990e-31 4.25460023e-09] [ 2.26163568e-30 4.35251990e-31 4.25460023e-09] [-1.25646427e-31 -2.17625995e-31 6.11115871e-09] [ 1.24755683e-40 3.60138108e-40 6.11115871e-09] [ 1.94242854e-40 5.60729995e-40 9.51498860e-09] [-1.25646427e-31 2.17625996e-31 9.51498860e-09] [-3.97109207e-41 -1.14635385e-40 -1.94523994e-09] [-3.97109207e-41 -1.14635385e-40 -1.94523994e-09] [ 7.53878561e-31 -1.30575597e-30 7.81145955e-09] [-2.51292854e-31 -4.35251990e-31 7.81145955e-09] [-1.25646427e-31 2.17625995e-31 -6.45243708e-09] [ 2.51292854e-31 -3.80250063e-40 -6.45243708e-09] [ 1.75904998e-30 -4.35251991e-31 -4.40297969e-09] [-7.53878561e-31 4.35251990e-31 -4.40297969e-09] [ 2.51292854e-31 4.35251990e-31 -7.30380540e-09] [ 7.53878561e-31 4.35251990e-31 -7.30380540e-09] [-2.51292854e-31 -4.35251990e-31 5.79866742e-09] [-2.51292854e-31 -4.35251990e-31 5.79866742e-09] [ 1.32880773e-41 3.83593187e-41 6.50916633e-10] [ 1.25646427e-31 2.17625995e-31 6.50916633e-10] [ 5.02585708e-31 1.98710254e-40 3.37190060e-09] [-5.02585707e-31 1.98710254e-40 3.37190060e-09] [-2.51292854e-31 -4.35251991e-31 -9.88071662e-09] [-6.28232135e-31 -2.17625996e-31 -9.88071662e-09] [-1.25646427e-31 2.17625995e-31 -1.64970487e-09] [ 2.51292854e-31 -9.72191393e-41 -1.64970487e-09] [-2.51292854e-31 -4.35251990e-31 -1.60330117e-11] [ 2.51292854e-31 -1.30575597e-30 -1.60330117e-11] [-1.24536930e-40 -3.59506623e-40 -6.10044309e-09] [-1.24536930e-40 -3.59506623e-40 -6.10044309e-09]] stress = [ 3.03805363e-11 3.03805363e-11 -3.03173519e-11 1.98889595e-34 -3.44344361e-34 -2.95040930e-27] energy per atom = -3.0800041305458703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0