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 12:06:15 -69.141551 3.546843 BFGS: 1 12:06:16 -69.412719 2.267653 BFGS: 2 12:06:16 -69.568031 1.322351 BFGS: 3 12:06:16 -69.650702 0.709043 BFGS: 4 12:06:16 -69.692808 0.684043 BFGS: 5 12:06:16 -69.718145 0.545456 BFGS: 6 12:06:16 -69.741260 0.317072 BFGS: 7 12:06:16 -69.755317 0.326540 BFGS: 8 12:06:16 -69.768968 0.427474 BFGS: 9 12:06:16 -69.780882 0.395226 BFGS: 10 12:06:16 -69.790637 0.264444 BFGS: 11 12:06:16 -69.796155 0.159609 BFGS: 12 12:06:16 -69.799182 0.161838 BFGS: 13 12:06:16 -69.802342 0.178556 BFGS: 14 12:06:16 -69.805794 0.197520 BFGS: 15 12:06:16 -69.808168 0.124649 BFGS: 16 12:06:16 -69.809313 0.095534 BFGS: 17 12:06:16 -69.810011 0.077444 BFGS: 18 12:06:16 -69.810723 0.093119 BFGS: 19 12:06:16 -69.811439 0.081683 BFGS: 20 12:06:16 -69.811954 0.048847 BFGS: 21 12:06:16 -69.812227 0.039559 BFGS: 22 12:06:16 -69.812418 0.046479 BFGS: 23 12:06:16 -69.812631 0.056168 BFGS: 24 12:06:16 -69.812861 0.043305 BFGS: 25 12:06:16 -69.813057 0.032597 BFGS: 26 12:06:16 -69.813202 0.028586 BFGS: 27 12:06:16 -69.813341 0.029907 BFGS: 28 12:06:16 -69.813522 0.043683 BFGS: 29 12:06:16 -69.813764 0.053653 BFGS: 30 12:06:16 -69.814034 0.043698 BFGS: 31 12:06:16 -69.814256 0.040169 BFGS: 32 12:06:16 -69.814404 0.038141 BFGS: 33 12:06:16 -69.814506 0.027883 BFGS: 34 12:06:16 -69.814591 0.023316 BFGS: 35 12:06:16 -69.814675 0.020869 BFGS: 36 12:06:16 -69.814756 0.019993 BFGS: 37 12:06:16 -69.814823 0.020838 BFGS: 38 12:06:16 -69.814872 0.016429 BFGS: 39 12:06:16 -69.814910 0.017411 BFGS: 40 12:06:16 -69.814951 0.018372 BFGS: 41 12:06:16 -69.815003 0.023749 BFGS: 42 12:06:16 -69.815050 0.021548 BFGS: 43 12:06:16 -69.815078 0.011254 BFGS: 44 12:06:16 -69.815092 0.009176 BFGS: 45 12:06:16 -69.815102 0.008556 BFGS: 46 12:06:16 -69.815115 0.012787 BFGS: 47 12:06:16 -69.815129 0.011120 BFGS: 48 12:06:16 -69.815139 0.006500 BFGS: 49 12:06:17 -69.815146 0.007312 BFGS: 50 12:06:17 -69.815151 0.006703 BFGS: 51 12:06:17 -69.815159 0.008973 BFGS: 52 12:06:17 -69.815170 0.007914 BFGS: 53 12:06:17 -69.815184 0.008459 BFGS: 54 12:06:17 -69.815196 0.008511 BFGS: 55 12:06:17 -69.815207 0.009796 BFGS: 56 12:06:17 -69.815218 0.009562 BFGS: 57 12:06:17 -69.815233 0.009475 BFGS: 58 12:06:17 -69.815254 0.013698 BFGS: 59 12:06:17 -69.815277 0.013819 BFGS: 60 12:06:17 -69.815295 0.009190 BFGS: 61 12:06:17 -69.815304 0.006570 BFGS: 62 12:06:17 -69.815308 0.004067 BFGS: 63 12:06:17 -69.815310 0.003334 BFGS: 64 12:06:17 -69.815312 0.003998 BFGS: 65 12:06:17 -69.815314 0.004171 BFGS: 66 12:06:17 -69.815317 0.004506 BFGS: 67 12:06:17 -69.815319 0.004688 BFGS: 68 12:06:17 -69.815322 0.004499 BFGS: 69 12:06:17 -69.815323 0.003636 BFGS: 70 12:06:17 -69.815325 0.003103 BFGS: 71 12:06:17 -69.815326 0.002660 BFGS: 72 12:06:17 -69.815326 0.001270 BFGS: 73 12:06:17 -69.815327 0.000569 BFGS: 74 12:06:17 -69.815327 0.000591 BFGS: 75 12:06:17 -69.815327 0.000727 BFGS: 76 12:06:17 -69.815327 0.000925 BFGS: 77 12:06:17 -69.815327 0.001429 BFGS: 78 12:06:17 -69.815327 0.001919 BFGS: 79 12:06:17 -69.815328 0.001956 BFGS: 80 12:06:17 -69.815328 0.001229 BFGS: 81 12:06:17 -69.815328 0.000398 BFGS: 82 12:06:17 -69.815328 0.000195 BFGS: 83 12:06:17 -69.815328 0.000076 BFGS: 84 12:06:17 -69.815328 0.000035 BFGS: 85 12:06:17 -69.815328 0.000009 BFGS: 86 12:06:17 -69.815328 0.000004 BFGS: 87 12:06:17 -69.815328 0.000001 BFGS: 88 12:06:17 -69.815328 0.000000 BFGS: 89 12:06:17 -69.815328 0.000000 BFGS: 90 12:06:17 -69.815328 0.000000 BFGS: 91 12:06:17 -69.815328 0.000000 BFGS: 92 12:06:17 -69.815328 0.000000 BFGS: 93 12:06:18 -69.815328 0.000000 BFGS: 94 12:06:18 -69.815328 0.000000 Minimization converged after 94 steps. Maximum force component: 7.0648302902265314e-09 eV/Angstrom Maximum stress component: 7.0695301347935185e-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 = [[3.80190993e-44 4.07487479e-44 6.97693829e-02] [3.20057695e-35 3.75912926e-36 3.12038186e-01] [1.75539526e-36 0.00000000e+00 5.54319273e-01] [4.62578440e-36 6.26440063e-37 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] [0.00000000e+00 5.62666925e-36 8.62907590e-01] [0.00000000e+00 1.89920783e-35 6.55437776e-01] [8.22016430e-36 0.00000000e+00 8.77993514e-03] [0.00000000e+00 9.30991554e-36 4.93916968e-01] [0.00000000e+00 8.99247595e-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([[3.812035876011445, -7.902879299286482e-19, -1.5140330646113321e-28], [-1.9060179380057225, 3.301319908763579, -3.0280661291264276e-28], [-1.5402976377823312e-27, -4.446456278791721e-27, 38.77081556214718]]) forces = [[-5.28488475e-38 -1.52561482e-37 1.33025778e-09] [-1.01009520e-38 -2.91589369e-38 2.54250957e-10] [-2.00477726e-30 1.73618849e-30 -3.08120284e-09] [-7.02969149e-38 -2.02929714e-37 1.76944290e-09] [ 1.45901354e-37 4.21180929e-37 -3.67248143e-09] [-1.15094738e-38 -3.32249890e-38 2.89704843e-10] [-1.63816160e-37 -4.72896521e-37 4.12341484e-09] [-2.55859447e-37 -7.38602603e-37 6.44023544e-09] [-8.09738506e-40 -2.33751372e-39 2.03819194e-11] [ 1.98773919e-37 5.73810878e-37 -5.00333621e-09] [ 1.34212539e-37 3.87438227e-37 -3.37826240e-09] [-2.65714228e-37 -7.67050906e-37 6.68829003e-09] [-1.44128353e-37 -4.16062716e-37 3.62785324e-09] [ 2.68069194e-37 7.73849108e-37 -6.74756686e-09] [-1.43444119e-38 -4.14087504e-38 3.61063041e-10] [-2.80673523e-37 -8.10234671e-37 7.06483029e-09] [-8.78136962e-38 -2.53496306e-37 2.21035762e-09] [-1.99350864e-38 -5.75476375e-38 5.01785849e-10] [ 1.73960912e-37 5.02181897e-37 -4.37876828e-09] [ 1.79201646e-37 5.17310593e-37 -4.51068274e-09] [ 1.28568483e-37 3.71145242e-37 -3.23619594e-09] [ 3.78618971e-38 1.09297882e-37 -9.53021412e-10] [ 2.21013937e-37 6.38012280e-37 -5.56313947e-09] [-2.32124054e-37 -6.70084425e-37 5.84279211e-09]] stress = [ 1.20716029e-12 1.20716029e-12 -7.06953013e-12 -5.24945388e-34 -3.92949195e-36 2.64228833e-28] energy per atom = -2.908972012103351 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0