element(s): ['S', 'Zn'] AFLOW prototype label: AB_hP24_156_5a4b3c_5a4b3c 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', 'z21', 'z22', 'z23', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7797', '10.20118', '0.069069862', '0.31106677', '0.55362254', '0.71558822', '0.92757509', '0.8710957', '0.65498784', '0.0080652746', '0.492927', '0.25030589', '0.23010962', '0.39191323', '0.63474042', '0.98942303', '0.81955984', '0.57395828', '0.33121491', '0.16948895', '0.79632969', '0.4727664', '0.14947932', '0.41209194', '0.088837205', '0.73578298'] 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', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] representative atom coordinates = [[0. 0. 0.06906986] [0. 0. 0.31106677] [0. 0. 0.55362254] [0. 0. 0.71558822] [0. 0. 0.92757509] [0.33333333 0.66666667 0.23010962] [0.33333333 0.66666667 0.39191323] [0.33333333 0.66666667 0.63474042] [0.33333333 0.66666667 0.98942303] [0.66666667 0.33333333 0.79632969] [0.66666667 0.33333333 0.4727664 ] [0.66666667 0.33333333 0.14947932] [0. 0. 0.8710957 ] [0. 0. 0.65498784] [0. 0. 0.00806527] [0. 0. 0.492927 ] [0. 0. 0.25030589] [0.33333333 0.66666667 0.81955984] [0.33333333 0.66666667 0.57395828] [0.33333333 0.66666667 0.33121491] [0.33333333 0.66666667 0.16948895] [0.66666667 0.33333333 0.41209194] [0.66666667 0.33333333 0.08883721] [0.66666667 0.33333333 0.73578298]] spacegroup = 156 cell = [[3.7797, 0, 0], [-1.88985, 3.273316218684, 0], [0, 0, 38.5574]] ========================================= Step Time Energy fmax BFGS: 0 11:42:59 -69.141551 3.546843 BFGS: 1 11:42:59 -69.412719 2.267653 BFGS: 2 11:43:00 -69.568031 1.322351 BFGS: 3 11:43:00 -69.650702 0.709043 BFGS: 4 11:43:00 -69.692808 0.684043 BFGS: 5 11:43:00 -69.718145 0.545456 BFGS: 6 11:43:00 -69.741260 0.317072 BFGS: 7 11:43:00 -69.755317 0.326540 BFGS: 8 11:43:00 -69.768968 0.427474 BFGS: 9 11:43:00 -69.780882 0.395226 BFGS: 10 11:43:00 -69.790637 0.264444 BFGS: 11 11:43:00 -69.796155 0.159609 BFGS: 12 11:43:00 -69.799182 0.161838 BFGS: 13 11:43:00 -69.802342 0.178556 BFGS: 14 11:43:00 -69.805794 0.197520 BFGS: 15 11:43:00 -69.808168 0.124649 BFGS: 16 11:43:00 -69.809313 0.095534 BFGS: 17 11:43:00 -69.810011 0.077444 BFGS: 18 11:43:00 -69.810723 0.093119 BFGS: 19 11:43:00 -69.811439 0.081683 BFGS: 20 11:43:00 -69.811954 0.048847 BFGS: 21 11:43:00 -69.812227 0.039559 BFGS: 22 11:43:00 -69.812418 0.046479 BFGS: 23 11:43:00 -69.812631 0.056168 BFGS: 24 11:43:00 -69.812861 0.043305 BFGS: 25 11:43:00 -69.813057 0.032597 BFGS: 26 11:43:00 -69.813202 0.028586 BFGS: 27 11:43:00 -69.813341 0.029907 BFGS: 28 11:43:00 -69.813522 0.043683 BFGS: 29 11:43:00 -69.813764 0.053653 BFGS: 30 11:43:00 -69.814034 0.043698 BFGS: 31 11:43:00 -69.814256 0.040169 BFGS: 32 11:43:00 -69.814404 0.038141 BFGS: 33 11:43:00 -69.814506 0.027883 BFGS: 34 11:43:00 -69.814591 0.023316 BFGS: 35 11:43:00 -69.814675 0.020869 BFGS: 36 11:43:00 -69.814756 0.019993 BFGS: 37 11:43:00 -69.814823 0.020838 BFGS: 38 11:43:00 -69.814872 0.016429 BFGS: 39 11:43:00 -69.814910 0.017411 BFGS: 40 11:43:00 -69.814951 0.018372 BFGS: 41 11:43:00 -69.815003 0.023749 BFGS: 42 11:43:00 -69.815050 0.021548 BFGS: 43 11:43:00 -69.815078 0.011254 BFGS: 44 11:43:00 -69.815092 0.009176 BFGS: 45 11:43:00 -69.815102 0.008556 BFGS: 46 11:43:00 -69.815115 0.012787 BFGS: 47 11:43:00 -69.815129 0.011120 BFGS: 48 11:43:00 -69.815139 0.006500 BFGS: 49 11:43:00 -69.815146 0.007312 BFGS: 50 11:43:00 -69.815151 0.006703 BFGS: 51 11:43:00 -69.815159 0.008973 BFGS: 52 11:43:00 -69.815170 0.007914 BFGS: 53 11:43:00 -69.815184 0.008459 BFGS: 54 11:43:00 -69.815196 0.008511 BFGS: 55 11:43:00 -69.815207 0.009796 BFGS: 56 11:43:00 -69.815218 0.009562 BFGS: 57 11:43:00 -69.815233 0.009475 BFGS: 58 11:43:00 -69.815254 0.013698 BFGS: 59 11:43:00 -69.815277 0.013819 BFGS: 60 11:43:00 -69.815295 0.009190 BFGS: 61 11:43:00 -69.815304 0.006570 BFGS: 62 11:43:00 -69.815308 0.004067 BFGS: 63 11:43:00 -69.815310 0.003334 BFGS: 64 11:43:00 -69.815312 0.003998 BFGS: 65 11:43:00 -69.815314 0.004171 BFGS: 66 11:43:00 -69.815317 0.004506 BFGS: 67 11:43:00 -69.815319 0.004688 BFGS: 68 11:43:00 -69.815322 0.004499 BFGS: 69 11:43:00 -69.815323 0.003636 BFGS: 70 11:43:00 -69.815325 0.003103 BFGS: 71 11:43:00 -69.815326 0.002660 BFGS: 72 11:43:00 -69.815326 0.001270 BFGS: 73 11:43:00 -69.815327 0.000569 BFGS: 74 11:43:00 -69.815327 0.000591 BFGS: 75 11:43:00 -69.815327 0.000727 BFGS: 76 11:43:00 -69.815327 0.000925 BFGS: 77 11:43:00 -69.815327 0.001429 BFGS: 78 11:43:00 -69.815327 0.001919 BFGS: 79 11:43:00 -69.815328 0.001956 BFGS: 80 11:43:00 -69.815328 0.001229 BFGS: 81 11:43:00 -69.815328 0.000398 BFGS: 82 11:43:00 -69.815328 0.000195 BFGS: 83 11:43:00 -69.815328 0.000076 BFGS: 84 11:43:00 -69.815328 0.000035 BFGS: 85 11:43:00 -69.815328 0.000009 BFGS: 86 11:43:00 -69.815328 0.000004 BFGS: 87 11:43:00 -69.815328 0.000001 BFGS: 88 11:43:00 -69.815328 0.000000 BFGS: 89 11:43:00 -69.815328 0.000000 BFGS: 90 11:43:00 -69.815328 0.000000 BFGS: 91 11:43:00 -69.815328 0.000000 BFGS: 92 11:43:00 -69.815328 0.000000 BFGS: 93 11:43:00 -69.815328 0.000000 BFGS: 94 11:43:00 -69.815328 0.000000 Minimization converged after 94 steps. Maximum force component: 7.0647250063893274e-09 eV/Angstrom Maximum stress component: 7.068943987773138e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 2.50772087e-37 6.97693829e-02] [2.86095410e-35 3.11114571e-36 3.12038186e-01] [1.43616023e-35 0.00000000e+00 5.54319273e-01] [0.00000000e+00 1.78046991e-35 7.15840124e-01] [0.00000000e+00 0.00000000e+00 9.24996210e-01] [3.33333333e-01 6.66666667e-01 2.31277825e-01] [3.33333333e-01 6.66666667e-01 3.92798548e-01] [3.33333333e-01 6.66666667e-01 6.35079633e-01] [3.33333333e-01 6.66666667e-01 9.83743035e-01] [6.66666667e-01 3.33333333e-01 7.96599071e-01] [6.66666667e-01 3.33333333e-01 4.73558910e-01] [6.66666667e-01 3.33333333e-01 1.50517342e-01] [1.17865534e-35 0.00000000e+00 8.62907590e-01] [3.16404634e-36 0.00000000e+00 6.55437776e-01] [0.00000000e+00 8.18878751e-36 8.77993514e-03] [3.69252180e-36 0.00000000e+00 4.93916968e-01] [0.00000000e+00 1.35183373e-36 2.51635882e-01] [3.33333333e-01 6.66666667e-01 8.19373542e-01] [3.33333333e-01 6.66666667e-01 5.74677329e-01] [3.33333333e-01 6.66666667e-01 3.32396244e-01] [3.33333333e-01 6.66666667e-01 1.70875493e-01] [6.66666667e-01 3.33333333e-01 4.13156606e-01] [6.66666667e-01 3.33333333e-01 9.01184579e-02] [6.66666667e-01 3.33333333e-01 7.36186640e-01]] cellpar = Cell([[3.8120358760114437, -1.284623655603392e-19, 1.2779067387514757e-28], [-1.9060179380057218, 3.301319908763578, 2.5558134781275306e-28], [1.3000751284849409e-27, 3.7529936258318515e-27, 38.770815562147206]]) forces = [[-1.00238865e-30 8.68094199e-31 1.33024601e-09] [ 5.01194354e-31 2.46107665e-38 2.54244899e-10] [-1.25298690e-31 -2.98244981e-37 -3.08106069e-09] [ 2.00477744e-30 -1.73618797e-30 1.76939927e-09] [-6.26494163e-32 -3.55485123e-37 -3.67238784e-09] [ 5.01194355e-31 2.80378696e-38 2.89649058e-10] [-1.25298448e-31 3.99147705e-37 4.12345013e-09] [ 2.15959087e-37 6.23420184e-37 6.44032774e-09] [ 6.82838774e-40 1.97118575e-39 2.03636048e-11] [ 2.50597005e-31 -2.17024002e-31 -5.00332695e-09] [ 1.00238858e-30 -8.68094398e-31 -3.37822127e-09] [ 5.01194570e-31 -4.34046388e-31 6.68829108e-09] [ 9.39740614e-32 -1.08511408e-31 3.62785435e-09] [ 2.00477715e-30 -1.73618879e-30 -6.74754930e-09] [ 2.50597185e-31 3.49438231e-38 3.60991959e-10] [ 2.36896571e-37 6.83861496e-37 7.06472501e-09] [-2.00477731e-30 1.73618836e-30 2.21037986e-09] [ 1.68255628e-38 4.85712160e-38 5.01771610e-10] [-2.50597319e-31 -4.23877404e-37 -4.37892368e-09] [-5.01194497e-31 -4.36632662e-37 -4.51069362e-09] [-3.75895868e-31 4.34046722e-31 -3.23615622e-09] [-3.19579117e-38 -9.22545446e-38 -9.53048231e-10] [-1.86544974e-37 -5.38508956e-37 -5.56314065e-09] [ 1.95923104e-37 5.65581284e-37 5.84281505e-09]] stress = [ 1.20774791e-12 1.20774791e-12 -7.06894399e-12 9.57356231e-36 3.31637927e-36 1.38859127e-28] energy per atom = -2.90897201210335 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0