element(s): ['S', 'Zn'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['3.7960335', '19.668784', '0.03122484', '0.40619665', '0.7812201', '0.48952178', '0.86456076', '0.57286967', '0.94788753', '0.6562072', '0.99997485', '0.37504417', '0.74996331', '0.45825844', '0.83332425', '0.54165193', '0.91665594', '0.62491191'] Parameter values for parameter set 1: ['3.7954929', '19.669465', '0.96874958', '0.26042521', '0.55214894', '0.84379032', '0.13546043', '0.42708057', '0.052142664', '0.67710242', '4.9563841e-06', '0.29152479', '0.58337224', '0.87512835', '0.16662599', '0.45825151', '0.083353584', '0.70843178'] 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. 0. 0.03122484] [0. 0. 0.40619665] [0. 0. 0.7812201 ] [0. 0. 0.48952178] [0. 0. 0.86456076] [0. 0. 0.57286967] [0. 0. 0.94788753] [0. 0. 0.6562072 ] [0. 0. 0.99997485] [0. 0. 0.37504417] [0. 0. 0.74996331] [0. 0. 0.45825844] [0. 0. 0.83332425] [0. 0. 0.54165193] [0. 0. 0.91665594] [0. 0. 0.62491191]] spacegroup = 160 cell = [[3.796, 0, 0], [-1.898, 3.2874324327657, 0], [0, 0, 74.6634]] ========================================= Step Time Energy fmax BFGS: 0 12:17:41 -147.760725 0.210825 BFGS: 1 12:17:41 -147.765079 0.199971 BFGS: 2 12:17:41 -147.770319 0.178043 BFGS: 3 12:17:41 -147.773112 0.175806 BFGS: 4 12:17:41 -147.787020 0.199179 BFGS: 5 12:17:41 -147.800740 0.242735 BFGS: 6 12:17:41 -147.814226 0.227718 BFGS: 7 12:17:41 -147.826049 0.170061 BFGS: 8 12:17:41 -147.834037 0.080649 BFGS: 9 12:17:41 -147.836281 0.063584 BFGS: 10 12:17:42 -147.837410 0.071061 BFGS: 11 12:17:42 -147.838358 0.054328 BFGS: 12 12:17:42 -147.838824 0.029336 BFGS: 13 12:17:42 -147.839093 0.020975 BFGS: 14 12:17:42 -147.839222 0.012988 BFGS: 15 12:17:42 -147.839307 0.018034 BFGS: 16 12:17:42 -147.839384 0.017806 BFGS: 17 12:17:42 -147.839463 0.016841 BFGS: 18 12:17:42 -147.839522 0.012651 BFGS: 19 12:17:42 -147.839549 0.010876 BFGS: 20 12:17:42 -147.839560 0.009962 BFGS: 21 12:17:42 -147.839568 0.009734 BFGS: 22 12:17:42 -147.839578 0.009888 BFGS: 23 12:17:42 -147.839594 0.010344 BFGS: 24 12:17:42 -147.839617 0.010855 BFGS: 25 12:17:42 -147.839645 0.010928 BFGS: 26 12:17:42 -147.839675 0.010233 BFGS: 27 12:17:42 -147.839710 0.010540 BFGS: 28 12:17:42 -147.839766 0.018789 BFGS: 29 12:17:42 -147.839864 0.026885 BFGS: 30 12:17:43 -147.840007 0.029332 BFGS: 31 12:17:43 -147.840134 0.020232 BFGS: 32 12:17:43 -147.840186 0.006912 BFGS: 33 12:17:43 -147.840195 0.002498 BFGS: 34 12:17:43 -147.840196 0.001294 BFGS: 35 12:17:43 -147.840196 0.000839 BFGS: 36 12:17:43 -147.840197 0.000484 BFGS: 37 12:17:43 -147.840197 0.000534 BFGS: 38 12:17:43 -147.840197 0.000667 BFGS: 39 12:17:43 -147.840197 0.000890 BFGS: 40 12:17:43 -147.840197 0.000986 BFGS: 41 12:17:44 -147.840198 0.000830 BFGS: 42 12:17:44 -147.840198 0.000457 BFGS: 43 12:17:44 -147.840198 0.000164 BFGS: 44 12:17:44 -147.840198 0.000123 BFGS: 45 12:17:44 -147.840198 0.000124 BFGS: 46 12:17:44 -147.840198 0.000124 BFGS: 47 12:17:44 -147.840198 0.000084 BFGS: 48 12:17:44 -147.840198 0.000047 BFGS: 49 12:17:44 -147.840198 0.000032 BFGS: 50 12:17:44 -147.840198 0.000026 BFGS: 51 12:17:44 -147.840198 0.000023 BFGS: 52 12:17:44 -147.840198 0.000020 BFGS: 53 12:17:44 -147.840198 0.000008 BFGS: 54 12:17:44 -147.840198 0.000003 BFGS: 55 12:17:44 -147.840198 0.000001 BFGS: 56 12:17:45 -147.840198 0.000001 BFGS: 57 12:17:45 -147.840198 0.000000 BFGS: 58 12:17:45 -147.840198 0.000000 BFGS: 59 12:17:45 -147.840198 0.000000 BFGS: 60 12:17:45 -147.840198 0.000000 BFGS: 61 12:17:45 -147.840198 0.000000 BFGS: 62 12:17:45 -147.840198 0.000000 BFGS: 63 12:17:45 -147.840198 0.000000 BFGS: 64 12:17:45 -147.840198 0.000000 Minimization converged after 64 steps. Maximum force component: 9.506466023725595e-09 eV/Angstrom Maximum stress component: 8.639506011555341e-12 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', 'S', 'S', 'S', 'S', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 3.95601396e-33 3.12170831e-02] [6.66666667e-01 3.33333333e-01 3.64550416e-01] [3.33333333e-01 6.66666667e-01 6.97883750e-01] [4.04374545e-17 1.86165363e-33 4.06217083e-01] [6.66666667e-01 3.33333333e-01 7.39550416e-01] [3.33333333e-01 6.66666667e-01 7.28837497e-02] [4.56969727e-17 4.84029944e-32 7.81217083e-01] [6.66666667e-01 3.33333333e-01 1.14550416e-01] [3.33333333e-01 6.66666667e-01 4.47883750e-01] [4.53115050e-17 3.35097653e-32 4.89550416e-01] [6.66666667e-01 3.33333333e-01 8.22883750e-01] [3.33333333e-01 6.66666667e-01 1.56217083e-01] [5.05719316e-17 1.34039061e-31 8.64550417e-01] [6.66666667e-01 3.33333333e-01 1.97883750e-01] [3.33333333e-01 6.66666667e-01 5.31217083e-01] [5.01868868e-17 7.44661452e-33 5.72883750e-01] [6.66666667e-01 3.33333333e-01 9.06217083e-01] [3.33333333e-01 6.66666667e-01 2.39550417e-01] [5.54460780e-17 8.19127597e-32 9.47883750e-01] [6.66666667e-01 3.33333333e-01 2.81217083e-01] [3.33333333e-01 6.66666667e-01 6.14550417e-01] [5.50616626e-17 0.00000000e+00 6.56217083e-01] [6.66666667e-01 3.33333333e-01 9.89550417e-01] [3.33333333e-01 6.66666667e-01 3.22883750e-01] [5.84928927e-17 0.00000000e+00 9.99967083e-01] [6.66666667e-01 3.33333333e-01 3.33300416e-01] [3.33333333e-01 6.66666667e-01 6.66633750e-01] [3.86152100e-17 0.00000000e+00 3.74967083e-01] [6.66666667e-01 3.33333333e-01 7.08300416e-01] [3.33333333e-01 6.66666667e-01 4.16337497e-02] [4.38686267e-17 0.00000000e+00 7.49967083e-01] [6.66666667e-01 3.33333333e-01 8.33004163e-02] [3.33333333e-01 6.66666667e-01 4.16633750e-01] [4.34827758e-17 6.70195307e-32 4.58300416e-01] [6.66666667e-01 3.33333333e-01 7.91633750e-01] [3.33333333e-01 6.66666667e-01 1.24967083e-01] [4.87447718e-17 0.00000000e+00 8.33300416e-01] [6.66666667e-01 3.33333333e-01 1.66633750e-01] [3.33333333e-01 6.66666667e-01 4.99967083e-01] [4.83608250e-17 0.00000000e+00 5.41633750e-01] [6.66666667e-01 3.33333333e-01 8.74967083e-01] [3.33333333e-01 6.66666667e-01 2.08300417e-01] [5.36192060e-17 8.93593742e-32 9.16633750e-01] [6.66666667e-01 3.33333333e-01 2.49967083e-01] [3.33333333e-01 6.66666667e-01 5.83300417e-01] [5.32310645e-17 3.72330726e-32 6.24967083e-01] [6.66666667e-01 3.33333333e-01 9.58300417e-01] [3.33333333e-01 6.66666667e-01 2.91633750e-01]] cellpar = Cell([[3.82261844249032, 7.50119854912671e-19, -1.1515786149216047e-17], [-1.91130922124516, 3.3104846801715233, 1.1555270651253764e-17], [-4.51639396267924e-16, 1.3255643700498473e-16, 74.90771732417244]]) forces = [[-2.63690826e-26 7.73934176e-27 4.37350639e-09] [-2.63690826e-26 7.73934176e-27 4.37350639e-09] [-2.63690826e-26 7.73934176e-27 4.37350639e-09] [-5.38127502e-26 1.57942667e-26 8.92518504e-09] [-5.38124152e-26 1.57939765e-26 8.92518504e-09] [-5.38125827e-26 1.57942667e-26 8.92518504e-09] [-5.73174544e-26 1.68231897e-26 9.50646602e-09] [-5.73172869e-26 1.68228995e-26 9.50646602e-09] [-5.73173811e-26 1.68228995e-26 9.50646602e-09] [-3.00097246e-26 8.80789699e-27 4.97734756e-09] [-3.00098084e-26 8.80789699e-27 4.97734756e-09] [-3.00096409e-26 8.80789699e-27 4.97734756e-09] [ 1.99760682e-26 -5.86298815e-27 -3.31317791e-09] [ 1.99759007e-26 -5.86269799e-27 -3.31317791e-09] [ 1.99757751e-26 -5.86269799e-27 -3.31317791e-09] [ 5.65512660e-26 -1.65980473e-26 -9.37940193e-09] [ 5.65510147e-26 -1.65977572e-26 -9.37940193e-09] [ 5.65511823e-26 -1.65980473e-26 -9.37940193e-09] [ 5.60566123e-26 -1.64526497e-26 -9.29740165e-09] [ 5.60566123e-26 -1.64526497e-26 -9.29740165e-09] [ 5.60566123e-26 -1.64526497e-26 -9.29740165e-09] [ 2.12083020e-26 -6.22485363e-27 -3.51750433e-09] [ 2.12083439e-26 -6.22514380e-27 -3.51750433e-09] [ 2.12081764e-26 -6.22485363e-27 -3.51750433e-09] [ 2.08016818e-27 -6.10530624e-28 -3.45011200e-10] [ 2.08016818e-27 -6.10530624e-28 -3.45011200e-10] [ 2.08016818e-27 -6.10530624e-28 -3.45011200e-10] [-4.09968254e-26 1.20325932e-26 6.79962518e-09] [-4.09968254e-26 1.20325932e-26 6.79962518e-09] [-4.09968254e-26 1.20325932e-26 6.79962518e-09] [-5.45565269e-26 1.60126591e-26 9.04843473e-09] [-5.45560243e-26 1.60123689e-26 9.04843473e-09] [-5.45558568e-26 1.60123689e-26 9.04843473e-09] [-3.25521612e-26 9.55407907e-27 5.39901547e-09] [-3.25521612e-26 9.55407907e-27 5.39901547e-09] [-3.25521612e-26 9.55407907e-27 5.39901547e-09] [ 8.17229230e-27 -2.39857275e-27 -1.35543482e-09] [ 8.17229230e-27 -2.39857275e-27 -1.35543482e-09] [ 8.17229230e-27 -2.39857275e-27 -1.35543482e-09] [ 4.05883105e-26 -1.19126938e-26 -6.73186997e-09] [ 4.05883105e-26 -1.19126938e-26 -6.73186997e-09] [ 4.05883105e-26 -1.19126938e-26 -6.73186997e-09] [ 5.09401758e-26 -1.49514545e-26 -8.44874744e-09] [ 5.09400083e-26 -1.49511644e-26 -8.44874744e-09] [ 5.09401758e-26 -1.49511644e-26 -8.44874744e-09] [ 4.00406173e-26 -1.17519455e-26 -6.64103103e-09] [ 4.00406173e-26 -1.17519455e-26 -6.64103103e-09] [ 4.00406173e-26 -1.17519455e-26 -6.64103103e-09]] stress = [ 8.63950601e-12 8.63950601e-12 -1.03528756e-12 -9.37565767e-28 1.64954255e-27 1.34135820e-27] energy per atom = -3.0800041305458836 =============================================== ==== 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. 0. 0.96874958] [0. 0. 0.26042521] [0. 0. 0.55214894] [0. 0. 0.84379032] [0. 0. 0.13546043] [0. 0. 0.42708057] [0. 0. 0.05214266] [0. 0. 0.67710242] [0. 0. 0. ] [0. 0. 0.29152479] [0. 0. 0.58337224] [0. 0. 0.87512835] [0. 0. 0.16662599] [0. 0. 0.45825151] [0. 0. 0.08335358] [0. 0. 0.70843178]] spacegroup = 160 cell = [[3.7955, 0, 0], [-1.89775, 3.2869994200638, 0], [0, 0, 74.6553]] ========================================= Step Time Energy fmax BFGS: 0 12:17:49 -147.753649 0.210105 BFGS: 1 12:17:50 -147.759820 0.202090 BFGS: 2 12:17:50 -147.766585 0.185627 BFGS: 3 12:17:50 -147.769164 0.180159 BFGS: 4 12:17:50 -147.785163 0.176031 BFGS: 5 12:17:50 -147.799446 0.206449 BFGS: 6 12:17:50 -147.812971 0.211827 BFGS: 7 12:17:50 -147.823863 0.166959 BFGS: 8 12:17:50 -147.829114 0.086254 BFGS: 9 12:17:50 -147.830858 0.086492 BFGS: 10 12:17:50 -147.833619 0.082665 BFGS: 11 12:17:50 -147.835529 0.073106 BFGS: 12 12:17:51 -147.837222 0.057187 BFGS: 13 12:17:51 -147.838169 0.042085 BFGS: 14 12:17:51 -147.838726 0.028925 BFGS: 15 12:17:51 -147.839061 0.028206 BFGS: 16 12:17:51 -147.839309 0.019964 BFGS: 17 12:17:51 -147.839453 0.015083 BFGS: 18 12:17:51 -147.839516 0.010148 BFGS: 19 12:17:51 -147.839537 0.009795 BFGS: 20 12:17:51 -147.839545 0.010191 BFGS: 21 12:17:52 -147.839552 0.010789 BFGS: 22 12:17:52 -147.839563 0.011534 BFGS: 23 12:17:52 -147.839582 0.012108 BFGS: 24 12:17:52 -147.839606 0.011936 BFGS: 25 12:17:52 -147.839632 0.010752 BFGS: 26 12:17:52 -147.839661 0.009908 BFGS: 27 12:17:52 -147.839705 0.016640 BFGS: 28 12:17:52 -147.839785 0.023334 BFGS: 29 12:17:53 -147.839918 0.026523 BFGS: 30 12:17:53 -147.840066 0.020657 BFGS: 31 12:17:53 -147.840151 0.011132 BFGS: 32 12:17:53 -147.840173 0.004903 BFGS: 33 12:17:53 -147.840177 0.002823 BFGS: 34 12:17:53 -147.840179 0.002119 BFGS: 35 12:17:53 -147.840181 0.001590 BFGS: 36 12:17:53 -147.840182 0.002167 BFGS: 37 12:17:53 -147.840184 0.003288 BFGS: 38 12:17:53 -147.840187 0.004200 BFGS: 39 12:17:54 -147.840192 0.004079 BFGS: 40 12:17:54 -147.840195 0.002526 BFGS: 41 12:17:54 -147.840196 0.000991 BFGS: 42 12:17:54 -147.840197 0.000946 BFGS: 43 12:17:54 -147.840197 0.001054 BFGS: 44 12:17:54 -147.840197 0.001270 BFGS: 45 12:17:54 -147.840198 0.001032 BFGS: 46 12:17:55 -147.840198 0.000559 BFGS: 47 12:17:55 -147.840198 0.000252 BFGS: 48 12:17:55 -147.840198 0.000150 BFGS: 49 12:17:55 -147.840198 0.000147 BFGS: 50 12:17:56 -147.840198 0.000118 BFGS: 51 12:17:56 -147.840198 0.000077 BFGS: 52 12:17:56 -147.840198 0.000049 BFGS: 53 12:17:56 -147.840198 0.000022 BFGS: 54 12:17:57 -147.840198 0.000010 BFGS: 55 12:17:57 -147.840198 0.000002 BFGS: 56 12:17:57 -147.840198 0.000001 BFGS: 57 12:17:57 -147.840198 0.000000 BFGS: 58 12:17:57 -147.840198 0.000000 BFGS: 59 12:17:57 -147.840198 0.000000 BFGS: 60 12:17:57 -147.840198 0.000000 BFGS: 61 12:17:58 -147.840198 0.000000 BFGS: 62 12:17:58 -147.840198 0.000000 BFGS: 63 12:17:59 -147.840198 0.000000 BFGS: 64 12:17:59 -147.840198 0.000000 BFGS: 65 12:17:59 -147.840198 0.000000 BFGS: 66 12:17:59 -147.840198 0.000000 BFGS: 67 12:17:59 -147.840198 0.000000 BFGS: 68 12:17:59 -147.840198 0.000000 BFGS: 69 12:17:59 -147.840198 0.000000 BFGS: 70 12:18:00 -147.840198 0.000000 BFGS: 71 12:18:00 -147.840198 0.000000 BFGS: 72 12:18:00 -147.840198 0.000000 BFGS: 73 12:18:00 -147.840198 0.000000 BFGS: 74 12:18:00 -147.840198 0.000000 BFGS: 75 12:18:00 -147.840198 0.000000 BFGS: 76 12:18:00 -147.840198 0.000000 BFGS: 77 12:18:01 -147.840198 0.000000 BFGS: 78 12:18:01 -147.840198 0.000000 BFGS: 79 12:18:01 -147.840198 0.000000 BFGS: 80 12:18:01 -147.840198 0.000000 BFGS: 81 12:18:01 -147.840198 0.000000 BFGS: 82 12:18:01 -147.840198 0.000000 BFGS: 83 12:18:02 -147.840198 0.000000 BFGS: 84 12:18:02 -147.840198 0.000000 BFGS: 85 12:18:02 -147.840198 0.000000 BFGS: 86 12:18:02 -147.840198 0.000000 BFGS: 87 12:18:02 -147.840198 0.000000 BFGS: 88 12:18:02 -147.840198 0.000000 BFGS: 89 12:18:02 -147.840198 0.000000 BFGS: 90 12:18:02 -147.840198 0.000000 BFGS: 91 12:18:02 -147.840198 0.000000 BFGS: 92 12:18:02 -147.840198 0.000000 BFGS: 93 12:18:03 -147.840198 0.000000 BFGS: 94 12:18:03 -147.840198 0.000000 BFGS: 95 12:18:03 -147.840198 0.000000 BFGS: 96 12:18:03 -147.840198 0.000000 BFGS: 97 12:18:03 -147.840198 0.000000 BFGS: 98 12:18:03 -147.840198 0.000000 BFGS: 99 12:18:03 -147.840198 0.000000 BFGS: 100 12:18:03 -147.840198 0.000000 BFGS: 101 12:18:03 -147.840198 0.000000 BFGS: 102 12:18:03 -147.840198 0.000000 BFGS: 103 12:18:04 -147.840198 0.000000 BFGS: 104 12:18:04 -147.840198 0.000000 BFGS: 105 12:18:04 -147.840198 0.000000 BFGS: 106 12:18:04 -147.840198 0.000000 BFGS: 107 12:18:04 -147.840198 0.000000 BFGS: 108 12:18:05 -147.840198 0.000000 BFGS: 109 12:18:05 -147.840198 0.000000 BFGS: 110 12:18:05 -147.840198 0.000000 BFGS: 111 12:18:06 -147.840198 0.000000 BFGS: 112 12:18:06 -147.840198 0.000000 BFGS: 113 12:18:06 -147.840198 0.000000 BFGS: 114 12:18:06 -147.840198 0.000000 BFGS: 115 12:18:07 -147.840198 0.000000 BFGS: 116 12:18:07 -147.840198 0.000000 BFGS: 117 12:18:07 -147.840198 0.000000 BFGS: 118 12:18:07 -147.840198 0.000000 BFGS: 119 12:18:07 -147.840198 0.000000 BFGS: 120 12:18:07 -147.840198 0.000000 BFGS: 121 12:18:07 -147.840198 0.000000 BFGS: 122 12:18:08 -147.840198 0.000000 BFGS: 123 12:18:08 -147.840198 0.000000 BFGS: 124 12:18:08 -147.840198 0.000000 BFGS: 125 12:18:08 -147.840198 0.000000 BFGS: 126 12:18:08 -147.840198 0.000000 BFGS: 127 12:18:08 -147.840198 0.000000 BFGS: 128 12:18:08 -147.840198 0.000000 BFGS: 129 12:18:09 -147.840198 0.000000 BFGS: 130 12:18:09 -147.840198 0.000000 BFGS: 131 12:18:09 -147.840198 0.000000 BFGS: 132 12:18:09 -147.840198 0.000000 BFGS: 133 12:18:09 -147.840198 0.000000 BFGS: 134 12:18:09 -147.840198 0.000000 BFGS: 135 12:18:10 -147.840198 0.000000 BFGS: 136 12:18:10 -147.840198 0.000000 BFGS: 137 12:18:10 -147.840198 0.000000 BFGS: 138 12:18:10 -147.840198 0.000000 BFGS: 139 12:18:10 -147.840198 0.000000 BFGS: 140 12:18:10 -147.840198 0.000000 BFGS: 141 12:18:11 -147.840198 0.000000 BFGS: 142 12:18:11 -147.840198 0.000000 BFGS: 143 12:18:11 -147.840198 0.000000 BFGS: 144 12:18:11 -147.840198 0.000000 BFGS: 145 12:18:11 -147.840198 0.000000 BFGS: 146 12:18:11 -147.840198 0.000000 BFGS: 147 12:18:12 -147.840198 0.000000 BFGS: 148 12:18:12 -147.840198 0.000000 BFGS: 149 12:18:12 -147.840198 0.000000 BFGS: 150 12:18:12 -147.840198 0.000000 BFGS: 151 12:18:12 -147.840198 0.000000 BFGS: 152 12:18:12 -147.840198 0.000000 BFGS: 153 12:18:12 -147.840198 0.000000 BFGS: 154 12:18:12 -147.840198 0.000000 BFGS: 155 12:18:12 -147.840198 0.000000 BFGS: 156 12:18:12 -147.840198 0.000000 BFGS: 157 12:18:13 -147.840198 0.000000 BFGS: 158 12:18:13 -147.840198 0.000000 BFGS: 159 12:18:14 -147.840198 0.000000 BFGS: 160 12:18:14 -147.840198 0.000000 BFGS: 161 12:18:14 -147.840198 0.000000 BFGS: 162 12:18:14 -147.840198 0.000000 BFGS: 163 12:18:14 -147.840198 0.000000 BFGS: 164 12:18:14 -147.840198 0.000000 BFGS: 165 12:18:15 -147.840198 0.000000 BFGS: 166 12:18:15 -147.840198 0.000000 BFGS: 167 12:18:15 -147.840198 0.000000 BFGS: 168 12:18:15 -147.840198 0.000000 BFGS: 169 12:18:15 -147.840198 0.000000 BFGS: 170 12:18:16 -147.840198 0.000000 BFGS: 171 12:18:16 -147.840198 0.000000 BFGS: 172 12:18:16 -147.840198 0.000000 BFGS: 173 12:18:16 -147.840198 0.000000 BFGS: 174 12:18:16 -147.840198 0.000000 BFGS: 175 12:18:16 -147.840198 0.000000 BFGS: 176 12:18:16 -147.840198 0.000000 BFGS: 177 12:18:17 -147.840198 0.000000 BFGS: 178 12:18:17 -147.840198 0.000000 BFGS: 179 12:18:17 -147.840198 0.000000 BFGS: 180 12:18:17 -147.840198 0.000000 BFGS: 181 12:18:17 -147.840198 0.000000 BFGS: 182 12:18:17 -147.840198 0.000000 BFGS: 183 12:18:17 -147.840198 0.000000 BFGS: 184 12:18:17 -147.840198 0.000000 BFGS: 185 12:18:18 -147.840198 0.000000 BFGS: 186 12:18:18 -147.840198 0.000000 BFGS: 187 12:18:18 -147.840198 0.000000 BFGS: 188 12:18:18 -147.840198 0.000000 BFGS: 189 12:18:18 -147.840198 0.000000 BFGS: 190 12:18:18 -147.840198 0.000000 BFGS: 191 12:18:19 -147.840198 0.000000 BFGS: 192 12:18:19 -147.840198 0.000000 BFGS: 193 12:18:19 -147.840198 0.000000 BFGS: 194 12:18:19 -147.840198 0.000000 BFGS: 195 12:18:19 -147.840198 0.000000 BFGS: 196 12:18:19 -147.840198 0.000000 BFGS: 197 12:18:19 -147.840198 0.000000 BFGS: 198 12:18:19 -147.840198 0.000000 BFGS: 199 12:18:20 -147.840198 0.000000 BFGS: 200 12:18:20 -147.840198 0.000000 BFGS: 201 12:18:20 -147.840198 0.000000 BFGS: 202 12:18:20 -147.840198 0.000000 BFGS: 203 12:18:20 -147.840198 0.000000 BFGS: 204 12:18:20 -147.840198 0.000000 BFGS: 205 12:18:20 -147.840198 0.000000 BFGS: 206 12:18:20 -147.840198 0.000000 BFGS: 207 12:18:21 -147.840198 0.000000 BFGS: 208 12:18:21 -147.840198 0.000000 BFGS: 209 12:18:21 -147.840198 0.000000 BFGS: 210 12:18:21 -147.840198 0.000000 BFGS: 211 12:18:21 -147.840198 0.000000 BFGS: 212 12:18:21 -147.840198 0.000000 BFGS: 213 12:18:21 -147.840198 0.000000 BFGS: 214 12:18:21 -147.840198 0.000000 BFGS: 215 12:18:22 -147.840198 0.000000 BFGS: 216 12:18:22 -147.840198 0.000000 BFGS: 217 12:18:22 -147.840198 0.000000 BFGS: 218 12:18:22 -147.840198 0.000000 BFGS: 219 12:18:22 -147.840198 0.000000 BFGS: 220 12:18:22 -147.840198 0.000000 BFGS: 221 12:18:22 -147.840198 0.000000 BFGS: 222 12:18:22 -147.840198 0.000000 BFGS: 223 12:18:23 -147.840198 0.000000 BFGS: 224 12:18:23 -147.840198 0.000000 BFGS: 225 12:18:23 -147.840198 0.000000 BFGS: 226 12:18:23 -147.840198 0.000000 BFGS: 227 12:18:23 -147.840198 0.000000 BFGS: 228 12:18:23 -147.840198 0.000000 BFGS: 229 12:18:23 -147.840198 0.000000 BFGS: 230 12:18:23 -147.840198 0.000000 BFGS: 231 12:18:23 -147.840198 0.000000 BFGS: 232 12:18:23 -147.840198 0.000000 BFGS: 233 12:18:23 -147.840198 0.000000 BFGS: 234 12:18:23 -147.840198 0.000000 BFGS: 235 12:18:23 -147.840198 0.000000 BFGS: 236 12:18:24 -147.840198 0.000000 BFGS: 237 12:18:24 -147.840198 0.000000 BFGS: 238 12:18:24 -147.840198 0.000000 BFGS: 239 12:18:24 -147.840198 0.000000 BFGS: 240 12:18:24 -147.840198 0.000000 BFGS: 241 12:18:24 -147.840198 0.000000 BFGS: 242 12:18:24 -147.840198 0.000000 BFGS: 243 12:18:24 -147.840198 0.000000 BFGS: 244 12:18:24 -147.840198 0.000000 BFGS: 245 12:18:24 -147.840198 0.000000 BFGS: 246 12:18:24 -147.840198 0.000000 BFGS: 247 12:18:24 -147.840198 0.000000 BFGS: 248 12:18:24 -147.840198 0.000000 BFGS: 249 12:18:24 -147.840198 0.000000 BFGS: 250 12:18:24 -147.840198 0.000000 BFGS: 251 12:18:24 -147.840198 0.000000 BFGS: 252 12:18:25 -147.840198 0.000000 BFGS: 253 12:18:25 -147.840198 0.000000 BFGS: 254 12:18:25 -147.840198 0.000000 BFGS: 255 12:18:25 -147.840198 0.000000 BFGS: 256 12:18:25 -147.840198 0.000000 BFGS: 257 12:18:25 -147.840198 0.000000 BFGS: 258 12:18:25 -147.840198 0.000000 BFGS: 259 12:18:25 -147.840198 0.000000 BFGS: 260 12:18:26 -147.840198 0.000000 BFGS: 261 12:18:26 -147.840198 0.000000 BFGS: 262 12:18:26 -147.840198 0.000000 BFGS: 263 12:18:26 -147.840198 0.000000 BFGS: 264 12:18:26 -147.840198 0.000000 BFGS: 265 12:18:26 -147.840198 0.000000 BFGS: 266 12:18:26 -147.840198 0.000000 BFGS: 267 12:18:26 -147.840198 0.000000 BFGS: 268 12:18:27 -147.840198 0.000000 BFGS: 269 12:18:27 -147.840198 0.000000 BFGS: 270 12:18:27 -147.840198 0.000000 BFGS: 271 12:18:27 -147.840198 0.000000 BFGS: 272 12:18:27 -147.840198 0.000000 BFGS: 273 12:18:27 -147.840198 0.000000 BFGS: 274 12:18:27 -147.840198 0.000000 BFGS: 275 12:18:27 -147.840198 0.000000 BFGS: 276 12:18:27 -147.840198 0.000000 BFGS: 277 12:18:27 -147.840198 0.000000 BFGS: 278 12:18:27 -147.840198 0.000000 Minimization converged after 278 steps. Maximum force component: 9.955036670006304e-09 eV/Angstrom Maximum stress component: 3.0376054142099774e-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', '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', 'Zn', 'Zn', 'Zn', 'Zn'] basis = [[0.00000000e+00 0.00000000e+00 9.68765940e-01] [6.66666667e-01 3.33333333e-01 3.02099274e-01] [3.33333333e-01 6.66666667e-01 6.35432607e-01] [0.00000000e+00 1.00000000e+00 2.60432607e-01] [6.66666667e-01 3.33333333e-01 5.93765940e-01] [3.33333333e-01 6.66666667e-01 9.27099274e-01] [0.00000000e+00 1.00000000e+00 5.52099274e-01] [6.66666667e-01 3.33333333e-01 8.85432607e-01] [3.33333333e-01 6.66666667e-01 2.18765940e-01] [0.00000000e+00 0.00000000e+00 8.43765940e-01] [6.66666667e-01 3.33333333e-01 1.77099274e-01] [3.33333333e-01 6.66666667e-01 5.10432607e-01] [1.00000000e+00 1.00000000e+00 1.35432607e-01] [6.66666667e-01 3.33333333e-01 4.68765940e-01] [3.33333333e-01 6.66666667e-01 8.02099274e-01] [0.00000000e+00 1.00000000e+00 4.27099274e-01] [6.66666667e-01 3.33333333e-01 7.60432607e-01] [3.33333333e-01 6.66666667e-01 9.37659402e-02] [1.00000000e+00 1.00000000e+00 5.20992735e-02] [6.66666667e-01 3.33333333e-01 3.85432607e-01] [3.33333333e-01 6.66666667e-01 7.18765940e-01] [0.00000000e+00 0.00000000e+00 6.77099274e-01] [6.66666667e-01 3.33333333e-01 1.04326069e-02] [3.33333333e-01 6.66666667e-01 3.43765940e-01] [1.00000000e+00 1.00000000e+00 1.59403004e-05] [6.66666667e-01 3.33333333e-01 3.33349274e-01] [3.33333333e-01 6.66666667e-01 6.66682607e-01] [0.00000000e+00 1.00000000e+00 2.91682607e-01] [6.66666667e-01 3.33333333e-01 6.25015940e-01] [3.33333333e-01 6.66666667e-01 9.58349274e-01] [0.00000000e+00 1.00000000e+00 5.83349274e-01] [6.66666667e-01 3.33333333e-01 9.16682607e-01] [3.33333333e-01 6.66666667e-01 2.50015940e-01] [0.00000000e+00 0.00000000e+00 8.75015940e-01] [6.66666667e-01 3.33333333e-01 2.08349274e-01] [3.33333333e-01 6.66666667e-01 5.41682607e-01] [1.00000000e+00 1.00000000e+00 1.66682607e-01] [6.66666667e-01 3.33333333e-01 5.00015940e-01] [3.33333333e-01 6.66666667e-01 8.33349274e-01] [0.00000000e+00 1.00000000e+00 4.58349274e-01] [6.66666667e-01 3.33333333e-01 7.91682607e-01] [3.33333333e-01 6.66666667e-01 1.25015940e-01] [1.00000000e+00 1.00000000e+00 8.33492735e-02] [6.66666667e-01 3.33333333e-01 4.16682607e-01] [3.33333333e-01 6.66666667e-01 7.50015940e-01] [0.00000000e+00 0.00000000e+00 7.08349274e-01] [6.66666667e-01 3.33333333e-01 4.16826069e-02] [3.33333333e-01 6.66666667e-01 3.75015940e-01]] cellpar = Cell([[3.8226184424306706, -2.803991642537256e-18, 1.1360625566487063e-17], [-1.9113092212153353, 3.310484680119864, 5.7523680034402915e-18], [2.246347987413203e-16, -1.8685585753597733e-16, 74.907717325364]]) forces = [[-1.13301466e-26 9.42464956e-27 -3.77820099e-09] [-1.13301466e-26 9.42464956e-27 -3.77820099e-09] [-1.13301466e-26 9.42464956e-27 -3.77820099e-09] [-1.20175171e-26 9.99641854e-27 -4.00741462e-09] [-1.20175171e-26 9.99641854e-27 -4.00741462e-09] [-1.20175171e-26 9.99641854e-27 -4.00741462e-09] [-9.36458741e-27 7.78965691e-27 -3.12275690e-09] [-9.36458741e-27 7.78965691e-27 -3.12275690e-09] [-9.36458741e-27 7.78965691e-27 -3.12275690e-09] [-1.25230831e-26 1.04169702e-26 -4.17589117e-09] [-1.25227481e-26 1.04166801e-26 -4.17589117e-09] [-1.25227481e-26 1.04166801e-26 -4.17589117e-09] [ 6.89063476e-27 -5.73168039e-27 2.29867550e-09] [ 6.89063476e-27 -5.73168039e-27 2.29867550e-09] [ 6.89063476e-27 -5.73168039e-27 2.29867550e-09] [ 2.53402656e-26 -2.10785555e-26 8.45007749e-09] [ 2.53395955e-26 -2.10773948e-26 8.45007749e-09] [ 2.53399306e-26 -2.10782653e-26 8.45007749e-09] [ 2.44499635e-26 -2.03385870e-26 8.15296991e-09] [ 2.44499635e-26 -2.03385870e-26 8.15296991e-09] [ 2.44495446e-26 -2.03377165e-26 8.15296991e-09] [ 1.01299772e-26 -8.42632394e-27 3.37798718e-09] [ 1.01299772e-26 -8.42632394e-27 3.37798718e-09] [ 1.01299772e-26 -8.42632394e-27 3.37798718e-09] [-2.12787208e-29 1.77000787e-29 -7.09569672e-12] [-2.12787208e-29 1.77000787e-29 -7.09569672e-12] [-2.12787208e-29 1.77000787e-29 -7.09569672e-12] [-1.54596537e-26 1.28595670e-26 -5.15613858e-09] [-1.54596537e-26 1.28595670e-26 -5.15613858e-09] [-1.54596537e-26 1.28595670e-26 -5.15613858e-09] [-2.98560486e-26 2.48349685e-26 -9.95503667e-09] [-2.98560486e-26 2.48349685e-26 -9.95503667e-09] [-2.98560486e-26 2.48349685e-26 -9.95503667e-09] [-1.21653786e-26 1.01200160e-26 -4.05649769e-09] [-1.21653786e-26 1.01200160e-26 -4.05649769e-09] [-1.21650435e-26 1.01191455e-26 -4.05649769e-09] [ 3.22055985e-27 -2.67772158e-27 1.07438911e-09] [ 3.22055985e-27 -2.67772158e-27 1.07438911e-09] [ 3.22164879e-27 -2.67975275e-27 1.07438911e-09] [ 1.12454529e-26 -9.35419962e-27 3.74995866e-09] [ 1.12454529e-26 -9.35419962e-27 3.74995866e-09] [ 1.12451179e-26 -9.35390945e-27 3.74995866e-09] [ 1.45039585e-26 -1.20646918e-26 4.83655440e-09] [ 1.45039585e-26 -1.20646918e-26 4.83655440e-09] [ 1.45039585e-26 -1.20646918e-26 4.83655440e-09] [ 6.95218982e-27 -5.78296338e-27 2.31841981e-09] [ 6.95252487e-27 -5.78325355e-27 2.31841981e-09] [ 6.95252487e-27 -5.78325355e-27 2.31841981e-09]] stress = [-1.82899214e-11 -1.82899214e-11 3.03760541e-11 -1.36439104e-26 2.33357980e-26 1.97724378e-27] energy per atom = -3.0800041305458623 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1