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 15:30:11 -69.141551 3.5468 BFGS: 1 15:30:11 -69.412719 2.2677 BFGS: 2 15:30:11 -69.568031 1.3224 BFGS: 3 15:30:11 -69.650702 0.7090 BFGS: 4 15:30:11 -69.692808 0.6840 BFGS: 5 15:30:11 -69.718145 0.5455 BFGS: 6 15:30:11 -69.741260 0.3171 BFGS: 7 15:30:11 -69.755317 0.3265 BFGS: 8 15:30:11 -69.768968 0.4275 BFGS: 9 15:30:11 -69.780882 0.3952 BFGS: 10 15:30:11 -69.790637 0.2644 BFGS: 11 15:30:11 -69.796155 0.1596 BFGS: 12 15:30:11 -69.799182 0.1618 BFGS: 13 15:30:11 -69.802342 0.1786 BFGS: 14 15:30:11 -69.805794 0.1975 BFGS: 15 15:30:11 -69.808168 0.1246 BFGS: 16 15:30:11 -69.809313 0.0955 BFGS: 17 15:30:11 -69.810011 0.0774 BFGS: 18 15:30:11 -69.810723 0.0931 BFGS: 19 15:30:11 -69.811439 0.0817 BFGS: 20 15:30:11 -69.811954 0.0488 BFGS: 21 15:30:11 -69.812227 0.0396 BFGS: 22 15:30:11 -69.812418 0.0465 BFGS: 23 15:30:11 -69.812631 0.0562 BFGS: 24 15:30:11 -69.812861 0.0433 BFGS: 25 15:30:11 -69.813057 0.0326 BFGS: 26 15:30:11 -69.813202 0.0286 BFGS: 27 15:30:11 -69.813341 0.0299 BFGS: 28 15:30:11 -69.813522 0.0437 BFGS: 29 15:30:11 -69.813764 0.0537 BFGS: 30 15:30:11 -69.814034 0.0437 BFGS: 31 15:30:11 -69.814256 0.0402 BFGS: 32 15:30:11 -69.814404 0.0381 BFGS: 33 15:30:11 -69.814506 0.0279 BFGS: 34 15:30:11 -69.814591 0.0233 BFGS: 35 15:30:11 -69.814675 0.0209 BFGS: 36 15:30:12 -69.814756 0.0200 BFGS: 37 15:30:12 -69.814823 0.0208 BFGS: 38 15:30:12 -69.814872 0.0164 BFGS: 39 15:30:12 -69.814910 0.0174 BFGS: 40 15:30:12 -69.814951 0.0184 BFGS: 41 15:30:12 -69.815003 0.0237 BFGS: 42 15:30:12 -69.815050 0.0215 BFGS: 43 15:30:12 -69.815078 0.0113 BFGS: 44 15:30:12 -69.815092 0.0092 BFGS: 45 15:30:12 -69.815102 0.0086 BFGS: 46 15:30:12 -69.815115 0.0128 BFGS: 47 15:30:12 -69.815129 0.0111 BFGS: 48 15:30:12 -69.815139 0.0065 BFGS: 49 15:30:12 -69.815146 0.0073 BFGS: 50 15:30:12 -69.815151 0.0067 BFGS: 51 15:30:12 -69.815159 0.0090 BFGS: 52 15:30:12 -69.815170 0.0079 BFGS: 53 15:30:12 -69.815184 0.0085 BFGS: 54 15:30:12 -69.815196 0.0085 BFGS: 55 15:30:12 -69.815207 0.0098 BFGS: 56 15:30:12 -69.815218 0.0096 BFGS: 57 15:30:12 -69.815233 0.0095 BFGS: 58 15:30:12 -69.815254 0.0137 BFGS: 59 15:30:12 -69.815277 0.0138 BFGS: 60 15:30:12 -69.815295 0.0092 BFGS: 61 15:30:12 -69.815304 0.0066 BFGS: 62 15:30:12 -69.815308 0.0041 BFGS: 63 15:30:12 -69.815310 0.0033 BFGS: 64 15:30:12 -69.815312 0.0040 BFGS: 65 15:30:12 -69.815314 0.0042 BFGS: 66 15:30:12 -69.815317 0.0045 BFGS: 67 15:30:12 -69.815319 0.0047 BFGS: 68 15:30:12 -69.815322 0.0045 BFGS: 69 15:30:12 -69.815323 0.0036 BFGS: 70 15:30:13 -69.815325 0.0031 BFGS: 71 15:30:13 -69.815326 0.0027 BFGS: 72 15:30:13 -69.815326 0.0013 BFGS: 73 15:30:13 -69.815327 0.0006 BFGS: 74 15:30:13 -69.815327 0.0006 BFGS: 75 15:30:13 -69.815327 0.0007 BFGS: 76 15:30:13 -69.815327 0.0009 BFGS: 77 15:30:13 -69.815327 0.0014 BFGS: 78 15:30:13 -69.815327 0.0019 BFGS: 79 15:30:13 -69.815328 0.0020 BFGS: 80 15:30:13 -69.815328 0.0012 BFGS: 81 15:30:13 -69.815328 0.0004 BFGS: 82 15:30:13 -69.815328 0.0002 BFGS: 83 15:30:13 -69.815328 0.0001 BFGS: 84 15:30:13 -69.815328 0.0000 BFGS: 85 15:30:13 -69.815328 0.0000 BFGS: 86 15:30:13 -69.815328 0.0000 BFGS: 87 15:30:13 -69.815328 0.0000 BFGS: 88 15:30:13 -69.815328 0.0000 BFGS: 89 15:30:13 -69.815328 0.0000 BFGS: 90 15:30:13 -69.815328 0.0000 BFGS: 91 15:30:13 -69.815328 0.0000 BFGS: 92 15:30:13 -69.815328 0.0000 BFGS: 93 15:30:13 -69.815328 0.0000 BFGS: 94 15:30:13 -69.815328 0.0000 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