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 16:01:30 -147.760725 0.2108 BFGS: 1 16:01:30 -147.765079 0.2000 BFGS: 2 16:01:30 -147.770319 0.1780 BFGS: 3 16:01:30 -147.773112 0.1758 BFGS: 4 16:01:30 -147.787020 0.1992 BFGS: 5 16:01:30 -147.800740 0.2427 BFGS: 6 16:01:30 -147.814226 0.2277 BFGS: 7 16:01:30 -147.826049 0.1701 BFGS: 8 16:01:30 -147.834037 0.0806 BFGS: 9 16:01:30 -147.836281 0.0636 BFGS: 10 16:01:30 -147.837410 0.0711 BFGS: 11 16:01:30 -147.838358 0.0543 BFGS: 12 16:01:31 -147.838824 0.0293 BFGS: 13 16:01:31 -147.839093 0.0210 BFGS: 14 16:01:31 -147.839222 0.0130 BFGS: 15 16:01:31 -147.839307 0.0180 BFGS: 16 16:01:31 -147.839384 0.0178 BFGS: 17 16:01:31 -147.839463 0.0168 BFGS: 18 16:01:31 -147.839522 0.0127 BFGS: 19 16:01:31 -147.839549 0.0109 BFGS: 20 16:01:31 -147.839560 0.0100 BFGS: 21 16:01:31 -147.839568 0.0097 BFGS: 22 16:01:31 -147.839578 0.0099 BFGS: 23 16:01:31 -147.839594 0.0103 BFGS: 24 16:01:31 -147.839617 0.0109 BFGS: 25 16:01:31 -147.839645 0.0109 BFGS: 26 16:01:31 -147.839675 0.0102 BFGS: 27 16:01:31 -147.839710 0.0105 BFGS: 28 16:01:31 -147.839766 0.0188 BFGS: 29 16:01:31 -147.839864 0.0269 BFGS: 30 16:01:31 -147.840007 0.0293 BFGS: 31 16:01:31 -147.840134 0.0202 BFGS: 32 16:01:31 -147.840186 0.0069 BFGS: 33 16:01:31 -147.840195 0.0025 BFGS: 34 16:01:31 -147.840196 0.0013 BFGS: 35 16:01:31 -147.840196 0.0008 BFGS: 36 16:01:31 -147.840197 0.0005 BFGS: 37 16:01:31 -147.840197 0.0005 BFGS: 38 16:01:31 -147.840197 0.0007 BFGS: 39 16:01:31 -147.840197 0.0009 BFGS: 40 16:01:31 -147.840197 0.0010 BFGS: 41 16:01:31 -147.840198 0.0008 BFGS: 42 16:01:31 -147.840198 0.0005 BFGS: 43 16:01:31 -147.840198 0.0002 BFGS: 44 16:01:31 -147.840198 0.0001 BFGS: 45 16:01:31 -147.840198 0.0001 BFGS: 46 16:01:31 -147.840198 0.0001 BFGS: 47 16:01:31 -147.840198 0.0001 BFGS: 48 16:01:32 -147.840198 0.0000 BFGS: 49 16:01:32 -147.840198 0.0000 BFGS: 50 16:01:32 -147.840198 0.0000 BFGS: 51 16:01:32 -147.840198 0.0000 BFGS: 52 16:01:32 -147.840198 0.0000 BFGS: 53 16:01:32 -147.840198 0.0000 BFGS: 54 16:01:32 -147.840198 0.0000 BFGS: 55 16:01:32 -147.840198 0.0000 BFGS: 56 16:01:32 -147.840198 0.0000 BFGS: 57 16:01:32 -147.840198 0.0000 BFGS: 58 16:01:32 -147.840198 0.0000 BFGS: 59 16:01:32 -147.840198 0.0000 BFGS: 60 16:01:32 -147.840198 0.0000 BFGS: 61 16:01:32 -147.840198 0.0000 BFGS: 62 16:01:32 -147.840198 0.0000 BFGS: 63 16:01:32 -147.840198 0.0000 BFGS: 64 16:01:32 -147.840198 0.0000 Minimization converged after 64 steps. Maximum force component: 9.506497306297378e-09 eV/Angstrom Maximum stress component: 8.640162224041037e-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 5.81766759e-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 2.97864581e-32 4.06217083e-01] [6.66666667e-01 3.33333333e-01 7.39550416e-01] [3.33333333e-01 6.66666667e-01 7.28837497e-02] [4.56969727e-17 0.00000000e+00 7.81217083e-01] [6.66666667e-01 3.33333333e-01 1.14550416e-01] [3.33333333e-01 6.66666667e-01 4.47883750e-01] [4.53115050e-17 0.00000000e+00 4.89550416e-01] [6.66666667e-01 3.33333333e-01 8.22883750e-01] [3.33333333e-01 6.66666667e-01 1.56217083e-01] [5.05719316e-17 0.00000000e+00 8.64550417e-01] [6.66666667e-01 3.33333333e-01 1.97883750e-01] [3.33333333e-01 6.66666667e-01 5.31217083e-01] [5.01868868e-17 3.72330726e-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 3.72330726e-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 5.21263016e-32 9.99967083e-01] [6.66666667e-01 3.33333333e-01 3.33300416e-01] [3.33333333e-01 6.66666667e-01 6.66633750e-01] [3.86152100e-17 3.35097653e-32 3.74967083e-01] [6.66666667e-01 3.33333333e-01 7.08300416e-01] [3.33333333e-01 6.66666667e-01 4.16337497e-02] [4.38686267e-17 3.35097653e-32 7.49967083e-01] [6.66666667e-01 3.33333333e-01 8.33004163e-02] [3.33333333e-01 6.66666667e-01 4.16633750e-01] [4.34827758e-17 0.00000000e+00 4.58300416e-01] [6.66666667e-01 3.33333333e-01 7.91633750e-01] [3.33333333e-01 6.66666667e-01 1.24967083e-01] [4.87447718e-17 4.84029944e-32 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 0.00000000e+00 9.16633750e-01] [6.66666667e-01 3.33333333e-01 2.49967083e-01] [3.33333333e-01 6.66666667e-01 5.83300417e-01] [5.32310645e-17 2.23398436e-32 6.24967083e-01] [6.66666667e-01 3.33333333e-01 9.58300417e-01] [3.33333333e-01 6.66666667e-01 2.91633750e-01]] cellpar = Cell([[3.8226184424903207, -2.0189427175596445e-18, -1.151578614924053e-17], [-1.9113092212451603, 3.310484680171523, 1.1555270651280254e-17], [-4.516393962683924e-16, 1.3255643700530129e-16, 74.9077173241724]]) forces = [[-2.63687697e-26 7.73924992e-27 4.37345449e-09] [-2.63687697e-26 7.73924992e-27 4.37345449e-09] [-2.63687697e-26 7.73924992e-27 4.37345449e-09] [-5.38127110e-26 1.57943031e-26 8.92516465e-09] [-5.38126273e-26 1.57942306e-26 8.92516465e-09] [-5.38126273e-26 1.57942306e-26 8.92516465e-09] [-5.73173080e-26 1.68226647e-26 9.50649731e-09] [-5.73173080e-26 1.68226647e-26 9.50649731e-09] [-5.73173080e-26 1.68226647e-26 9.50649731e-09] [-3.00108222e-26 8.80819455e-27 4.97751571e-09] [-3.00108222e-26 8.80819455e-27 4.97751571e-09] [-3.00108222e-26 8.80819455e-27 4.97751571e-09] [ 1.99754600e-26 -5.86280963e-27 -3.31307703e-09] [ 1.99754600e-26 -5.86280963e-27 -3.31307703e-09] [ 1.99754600e-26 -5.86280963e-27 -3.31307703e-09] [ 5.65510233e-26 -1.65979515e-26 -9.37934778e-09] [ 5.65510233e-26 -1.65979515e-26 -9.37934778e-09] [ 5.65510233e-26 -1.65979515e-26 -9.37934778e-09] [ 5.60564048e-26 -1.64525888e-26 -9.29736723e-09] [ 5.60564048e-26 -1.64525888e-26 -9.29736723e-09] [ 5.60564048e-26 -1.64525888e-26 -9.29736723e-09] [ 2.12077186e-26 -6.22435779e-27 -3.51747009e-09] [ 2.12076349e-26 -6.22435779e-27 -3.51747009e-09] [ 2.12076349e-26 -6.22421271e-27 -3.51747009e-09] [ 2.07967815e-27 -6.10290885e-28 -3.44957711e-10] [ 2.07967815e-27 -6.10145801e-28 -3.44957711e-10] [ 2.07976191e-27 -6.10290885e-28 -3.44957711e-10] [-4.09971335e-26 1.20326836e-26 6.79967627e-09] [-4.09971335e-26 1.20326836e-26 6.79967627e-09] [-4.09971335e-26 1.20326836e-26 6.79967627e-09] [-5.45562861e-26 1.60124949e-26 9.04850593e-09] [-5.45562861e-26 1.60124949e-26 9.04850593e-09] [-5.45562442e-26 1.60124586e-26 9.04850593e-09] [-3.25509037e-26 9.55351818e-27 5.39886249e-09] [-3.25509037e-26 9.55351818e-27 5.39886249e-09] [-3.25509037e-26 9.55351818e-27 5.39886249e-09] [ 8.17310966e-27 -2.39881265e-27 -1.35557038e-09] [ 8.17310966e-27 -2.39881265e-27 -1.35557038e-09] [ 8.17310966e-27 -2.39881265e-27 -1.35557038e-09] [ 4.05890422e-26 -1.19131004e-26 -6.73193575e-09] [ 4.05890422e-26 -1.19131004e-26 -6.73193575e-09] [ 4.05890422e-26 -1.19131004e-26 -6.73193575e-09] [ 5.09401980e-26 -1.49509790e-26 -8.44880668e-09] [ 5.09401980e-26 -1.49509790e-26 -8.44880668e-09] [ 5.09401980e-26 -1.49509790e-26 -8.44880668e-09] [ 4.00413004e-26 -1.17521460e-26 -6.64114432e-09] [ 4.00413004e-26 -1.17521460e-26 -6.64114432e-09] [ 4.00413004e-26 -1.17521460e-26 -6.64114432e-09]] stress = [ 8.64016222e-12 8.64016222e-12 -1.03663866e-12 -9.38770541e-28 1.65163126e-27 8.77272314e-29] energy per atom = -3.0800041305458845 =============================================== ==== 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 16:01:35 -147.753649 0.2101 BFGS: 1 16:01:35 -147.759820 0.2021 BFGS: 2 16:01:35 -147.766585 0.1856 BFGS: 3 16:01:35 -147.769164 0.1802 BFGS: 4 16:01:35 -147.785163 0.1760 BFGS: 5 16:01:36 -147.799446 0.2064 BFGS: 6 16:01:36 -147.812971 0.2118 BFGS: 7 16:01:36 -147.823863 0.1670 BFGS: 8 16:01:36 -147.829114 0.0863 BFGS: 9 16:01:36 -147.830858 0.0865 BFGS: 10 16:01:36 -147.833619 0.0827 BFGS: 11 16:01:36 -147.835529 0.0731 BFGS: 12 16:01:37 -147.837222 0.0572 BFGS: 13 16:01:37 -147.838169 0.0421 BFGS: 14 16:01:37 -147.838726 0.0289 BFGS: 15 16:01:37 -147.839061 0.0282 BFGS: 16 16:01:37 -147.839309 0.0200 BFGS: 17 16:01:37 -147.839453 0.0151 BFGS: 18 16:01:37 -147.839516 0.0101 BFGS: 19 16:01:37 -147.839537 0.0098 BFGS: 20 16:01:37 -147.839545 0.0102 BFGS: 21 16:01:37 -147.839552 0.0108 BFGS: 22 16:01:37 -147.839563 0.0115 BFGS: 23 16:01:37 -147.839582 0.0121 BFGS: 24 16:01:37 -147.839606 0.0119 BFGS: 25 16:01:37 -147.839632 0.0108 BFGS: 26 16:01:37 -147.839661 0.0099 BFGS: 27 16:01:37 -147.839705 0.0166 BFGS: 28 16:01:37 -147.839785 0.0233 BFGS: 29 16:01:37 -147.839918 0.0265 BFGS: 30 16:01:37 -147.840066 0.0207 BFGS: 31 16:01:37 -147.840151 0.0111 BFGS: 32 16:01:37 -147.840173 0.0049 BFGS: 33 16:01:37 -147.840177 0.0028 BFGS: 34 16:01:38 -147.840179 0.0021 BFGS: 35 16:01:38 -147.840181 0.0016 BFGS: 36 16:01:38 -147.840182 0.0022 BFGS: 37 16:01:38 -147.840184 0.0033 BFGS: 38 16:01:38 -147.840187 0.0042 BFGS: 39 16:01:38 -147.840192 0.0041 BFGS: 40 16:01:38 -147.840195 0.0025 BFGS: 41 16:01:38 -147.840196 0.0010 BFGS: 42 16:01:38 -147.840197 0.0009 BFGS: 43 16:01:38 -147.840197 0.0011 BFGS: 44 16:01:38 -147.840197 0.0013 BFGS: 45 16:01:38 -147.840198 0.0010 BFGS: 46 16:01:38 -147.840198 0.0006 BFGS: 47 16:01:38 -147.840198 0.0003 BFGS: 48 16:01:38 -147.840198 0.0001 BFGS: 49 16:01:38 -147.840198 0.0001 BFGS: 50 16:01:38 -147.840198 0.0001 BFGS: 51 16:01:38 -147.840198 0.0001 BFGS: 52 16:01:38 -147.840198 0.0000 BFGS: 53 16:01:38 -147.840198 0.0000 BFGS: 54 16:01:38 -147.840198 0.0000 BFGS: 55 16:01:38 -147.840198 0.0000 BFGS: 56 16:01:38 -147.840198 0.0000 BFGS: 57 16:01:38 -147.840198 0.0000 BFGS: 58 16:01:38 -147.840198 0.0000 BFGS: 59 16:01:38 -147.840198 0.0000 BFGS: 60 16:01:38 -147.840198 0.0000 BFGS: 61 16:01:38 -147.840198 0.0000 BFGS: 62 16:01:38 -147.840198 0.0000 BFGS: 63 16:01:38 -147.840198 0.0000 BFGS: 64 16:01:38 -147.840198 0.0000 BFGS: 65 16:01:38 -147.840198 0.0000 BFGS: 66 16:01:38 -147.840198 0.0000 BFGS: 67 16:01:38 -147.840198 0.0000 BFGS: 68 16:01:38 -147.840198 0.0000 BFGS: 69 16:01:38 -147.840198 0.0000 BFGS: 70 16:01:38 -147.840198 0.0000 BFGS: 71 16:01:39 -147.840198 0.0000 BFGS: 72 16:01:39 -147.840198 0.0000 BFGS: 73 16:01:39 -147.840198 0.0000 BFGS: 74 16:01:39 -147.840198 0.0000 BFGS: 75 16:01:39 -147.840198 0.0000 BFGS: 76 16:01:39 -147.840198 0.0000 BFGS: 77 16:01:39 -147.840198 0.0000 BFGS: 78 16:01:39 -147.840198 0.0000 BFGS: 79 16:01:39 -147.840198 0.0000 BFGS: 80 16:01:39 -147.840198 0.0000 BFGS: 81 16:01:39 -147.840198 0.0000 BFGS: 82 16:01:39 -147.840198 0.0000 BFGS: 83 16:01:39 -147.840198 0.0000 BFGS: 84 16:01:39 -147.840198 0.0000 BFGS: 85 16:01:39 -147.840198 0.0000 BFGS: 86 16:01:39 -147.840198 0.0000 BFGS: 87 16:01:39 -147.840198 0.0000 BFGS: 88 16:01:39 -147.840198 0.0000 BFGS: 89 16:01:39 -147.840198 0.0000 BFGS: 90 16:01:39 -147.840198 0.0000 BFGS: 91 16:01:39 -147.840198 0.0000 BFGS: 92 16:01:39 -147.840198 0.0000 BFGS: 93 16:01:39 -147.840198 0.0000 BFGS: 94 16:01:39 -147.840198 0.0000 BFGS: 95 16:01:39 -147.840198 0.0000 BFGS: 96 16:01:39 -147.840198 0.0000 BFGS: 97 16:01:39 -147.840198 0.0000 BFGS: 98 16:01:39 -147.840198 0.0000 BFGS: 99 16:01:39 -147.840198 0.0000 BFGS: 100 16:01:39 -147.840198 0.0000 BFGS: 101 16:01:39 -147.840198 0.0000 BFGS: 102 16:01:39 -147.840198 0.0000 BFGS: 103 16:01:39 -147.840198 0.0000 BFGS: 104 16:01:39 -147.840198 0.0000 BFGS: 105 16:01:39 -147.840198 0.0000 BFGS: 106 16:01:39 -147.840198 0.0000 BFGS: 107 16:01:40 -147.840198 0.0000 BFGS: 108 16:01:40 -147.840198 0.0000 BFGS: 109 16:01:40 -147.840198 0.0000 BFGS: 110 16:01:40 -147.840198 0.0000 BFGS: 111 16:01:40 -147.840198 0.0000 BFGS: 112 16:01:40 -147.840198 0.0000 BFGS: 113 16:01:40 -147.840198 0.0000 BFGS: 114 16:01:40 -147.840198 0.0000 BFGS: 115 16:01:40 -147.840198 0.0000 BFGS: 116 16:01:40 -147.840198 0.0000 BFGS: 117 16:01:40 -147.840198 0.0000 BFGS: 118 16:01:40 -147.840198 0.0000 BFGS: 119 16:01:40 -147.840198 0.0000 BFGS: 120 16:01:40 -147.840198 0.0000 BFGS: 121 16:01:40 -147.840198 0.0000 BFGS: 122 16:01:40 -147.840198 0.0000 BFGS: 123 16:01:40 -147.840198 0.0000 BFGS: 124 16:01:40 -147.840198 0.0000 BFGS: 125 16:01:40 -147.840198 0.0000 BFGS: 126 16:01:40 -147.840198 0.0000 BFGS: 127 16:01:40 -147.840198 0.0000 BFGS: 128 16:01:40 -147.840198 0.0000 BFGS: 129 16:01:40 -147.840198 0.0000 BFGS: 130 16:01:40 -147.840198 0.0000 BFGS: 131 16:01:40 -147.840198 0.0000 BFGS: 132 16:01:40 -147.840198 0.0000 BFGS: 133 16:01:40 -147.840198 0.0000 BFGS: 134 16:01:40 -147.840198 0.0000 BFGS: 135 16:01:40 -147.840198 0.0000 BFGS: 136 16:01:40 -147.840198 0.0000 BFGS: 137 16:01:40 -147.840198 0.0000 BFGS: 138 16:01:40 -147.840198 0.0000 BFGS: 139 16:01:40 -147.840198 0.0000 BFGS: 140 16:01:40 -147.840198 0.0000 BFGS: 141 16:01:40 -147.840198 0.0000 BFGS: 142 16:01:41 -147.840198 0.0000 BFGS: 143 16:01:41 -147.840198 0.0000 BFGS: 144 16:01:41 -147.840198 0.0000 BFGS: 145 16:01:41 -147.840198 0.0000 BFGS: 146 16:01:41 -147.840198 0.0000 BFGS: 147 16:01:41 -147.840198 0.0000 BFGS: 148 16:01:41 -147.840198 0.0000 BFGS: 149 16:01:41 -147.840198 0.0000 BFGS: 150 16:01:41 -147.840198 0.0000 BFGS: 151 16:01:41 -147.840198 0.0000 BFGS: 152 16:01:41 -147.840198 0.0000 BFGS: 153 16:01:41 -147.840198 0.0000 BFGS: 154 16:01:41 -147.840198 0.0000 BFGS: 155 16:01:41 -147.840198 0.0000 BFGS: 156 16:01:41 -147.840198 0.0000 BFGS: 157 16:01:41 -147.840198 0.0000 BFGS: 158 16:01:41 -147.840198 0.0000 BFGS: 159 16:01:41 -147.840198 0.0000 BFGS: 160 16:01:41 -147.840198 0.0000 BFGS: 161 16:01:41 -147.840198 0.0000 BFGS: 162 16:01:41 -147.840198 0.0000 BFGS: 163 16:01:41 -147.840198 0.0000 BFGS: 164 16:01:41 -147.840198 0.0000 BFGS: 165 16:01:41 -147.840198 0.0000 BFGS: 166 16:01:41 -147.840198 0.0000 BFGS: 167 16:01:41 -147.840198 0.0000 BFGS: 168 16:01:41 -147.840198 0.0000 BFGS: 169 16:01:41 -147.840198 0.0000 BFGS: 170 16:01:41 -147.840198 0.0000 BFGS: 171 16:01:41 -147.840198 0.0000 BFGS: 172 16:01:41 -147.840198 0.0000 BFGS: 173 16:01:42 -147.840198 0.0000 BFGS: 174 16:01:42 -147.840198 0.0000 BFGS: 175 16:01:42 -147.840198 0.0000 BFGS: 176 16:01:42 -147.840198 0.0000 BFGS: 177 16:01:42 -147.840198 0.0000 BFGS: 178 16:01:42 -147.840198 0.0000 BFGS: 179 16:01:42 -147.840198 0.0000 BFGS: 180 16:01:42 -147.840198 0.0000 BFGS: 181 16:01:42 -147.840198 0.0000 BFGS: 182 16:01:42 -147.840198 0.0000 BFGS: 183 16:01:42 -147.840198 0.0000 BFGS: 184 16:01:42 -147.840198 0.0000 BFGS: 185 16:01:42 -147.840198 0.0000 BFGS: 186 16:01:42 -147.840198 0.0000 BFGS: 187 16:01:42 -147.840198 0.0000 BFGS: 188 16:01:42 -147.840198 0.0000 BFGS: 189 16:01:42 -147.840198 0.0000 BFGS: 190 16:01:42 -147.840198 0.0000 BFGS: 191 16:01:42 -147.840198 0.0000 BFGS: 192 16:01:42 -147.840198 0.0000 BFGS: 193 16:01:42 -147.840198 0.0000 BFGS: 194 16:01:42 -147.840198 0.0000 BFGS: 195 16:01:42 -147.840198 0.0000 BFGS: 196 16:01:42 -147.840198 0.0000 BFGS: 197 16:01:42 -147.840198 0.0000 BFGS: 198 16:01:42 -147.840198 0.0000 BFGS: 199 16:01:42 -147.840198 0.0000 BFGS: 200 16:01:42 -147.840198 0.0000 BFGS: 201 16:01:42 -147.840198 0.0000 BFGS: 202 16:01:42 -147.840198 0.0000 BFGS: 203 16:01:42 -147.840198 0.0000 BFGS: 204 16:01:42 -147.840198 0.0000 BFGS: 205 16:01:42 -147.840198 0.0000 BFGS: 206 16:01:43 -147.840198 0.0000 BFGS: 207 16:01:43 -147.840198 0.0000 BFGS: 208 16:01:43 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0.0000 BFGS: 235 16:01:43 -147.840198 0.0000 BFGS: 236 16:01:43 -147.840198 0.0000 BFGS: 237 16:01:43 -147.840198 0.0000 BFGS: 238 16:01:43 -147.840198 0.0000 BFGS: 239 16:01:43 -147.840198 0.0000 BFGS: 240 16:01:43 -147.840198 0.0000 BFGS: 241 16:01:43 -147.840198 0.0000 BFGS: 242 16:01:44 -147.840198 0.0000 BFGS: 243 16:01:44 -147.840198 0.0000 BFGS: 244 16:01:44 -147.840198 0.0000 BFGS: 245 16:01:44 -147.840198 0.0000 BFGS: 246 16:01:44 -147.840198 0.0000 BFGS: 247 16:01:44 -147.840198 0.0000 BFGS: 248 16:01:44 -147.840198 0.0000 BFGS: 249 16:01:44 -147.840198 0.0000 BFGS: 250 16:01:44 -147.840198 0.0000 BFGS: 251 16:01:44 -147.840198 0.0000 BFGS: 252 16:01:44 -147.840198 0.0000 BFGS: 253 16:01:44 -147.840198 0.0000 BFGS: 254 16:01:44 -147.840198 0.0000 BFGS: 255 16:01:44 -147.840198 0.0000 BFGS: 256 16:01:44 -147.840198 0.0000 BFGS: 257 16:01:44 -147.840198 0.0000 BFGS: 258 16:01:44 -147.840198 0.0000 BFGS: 259 16:01:44 -147.840198 0.0000 BFGS: 260 16:01:44 -147.840198 0.0000 BFGS: 261 16:01:44 -147.840198 0.0000 BFGS: 262 16:01:44 -147.840198 0.0000 BFGS: 263 16:01:44 -147.840198 0.0000 BFGS: 264 16:01:44 -147.840198 0.0000 BFGS: 265 16:01:44 -147.840198 0.0000 BFGS: 266 16:01:44 -147.840198 0.0000 BFGS: 267 16:01:44 -147.840198 0.0000 BFGS: 268 16:01:44 -147.840198 0.0000 BFGS: 269 16:01:44 -147.840198 0.0000 BFGS: 270 16:01:44 -147.840198 0.0000 BFGS: 271 16:01:44 -147.840198 0.0000 BFGS: 272 16:01:44 -147.840198 0.0000 BFGS: 273 16:01:44 -147.840198 0.0000 BFGS: 274 16:01:44 -147.840198 0.0000 BFGS: 275 16:01:44 -147.840198 0.0000 BFGS: 276 16:01:44 -147.840198 0.0000 BFGS: 277 16:01:44 -147.840198 0.0000 BFGS: 278 16:01:44 -147.840198 0.0000 Minimization converged after 278 steps. Maximum force component: 9.95500769318536e-09 eV/Angstrom Maximum stress component: 3.037625371461194e-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, 2.1486940613820757e-18, 1.1360625566466842e-17], [-1.9113092212153353, 3.3104846801198637, 5.752368003438026e-18], [2.246347987409127e-16, -1.8685585753625432e-16, 74.907717325364]]) forces = [[-1.13303055e-26 9.42472622e-27 -3.77823172e-09] [-1.13302387e-26 9.42472622e-27 -3.77823172e-09] [-1.13302387e-26 9.42472622e-27 -3.77823172e-09] [-1.20172987e-26 9.99615568e-27 -4.00742556e-09] [-1.20162097e-26 9.99412451e-27 -4.00742556e-09] [-1.20162097e-26 9.99412451e-27 -4.00742556e-09] [-9.36452034e-27 7.78967079e-27 -3.12276246e-09] [-9.36460410e-27 7.78967079e-27 -3.12276246e-09] [-9.36460410e-27 7.78967079e-27 -3.12276246e-09] [-1.25228617e-26 1.04167224e-26 -4.17590813e-09] [-1.25227989e-26 1.04167224e-26 -4.17590813e-09] [-1.25227989e-26 1.04167224e-26 -4.17590813e-09] [ 6.89196206e-27 -5.73276064e-27 2.29864325e-09] [ 6.89187830e-27 -5.73276064e-27 2.29864325e-09] [ 6.89254841e-27 -5.73276064e-27 2.29864325e-09] [ 2.53404094e-26 -2.10786750e-26 8.45012541e-09] [ 2.53404094e-26 -2.10786750e-26 8.45012541e-09] [ 2.53403884e-26 -2.10786750e-26 8.45012541e-09] [ 2.44507430e-26 -2.03375173e-26 8.15300639e-09] [ 2.44507430e-26 -2.03375173e-26 8.15300639e-09] [ 2.44518319e-26 -2.03395485e-26 8.15300639e-09] [ 1.01299749e-26 -8.42627570e-27 3.37808417e-09] [ 1.01302681e-26 -8.42656586e-27 3.37808417e-09] [ 1.01302681e-26 -8.42656586e-27 3.37808417e-09] [-2.13393706e-29 1.77505285e-29 -7.11592128e-12] [-2.13393706e-29 1.77505285e-29 -7.11592128e-12] [-2.13812528e-29 1.77505285e-29 -7.11592128e-12] [-1.54623160e-26 1.28618733e-26 -5.15613254e-09] [-1.54623160e-26 1.28618733e-26 -5.15613254e-09] [-1.54623998e-26 1.28618733e-26 -5.15613254e-09] [-2.98532812e-26 2.48325749e-26 -9.95500769e-09] [-2.98532812e-26 2.48325749e-26 -9.95500769e-09] [-2.98532603e-26 2.48325749e-26 -9.95500769e-09] [-1.21648576e-26 1.01189794e-26 -4.05654744e-09] [-1.21648576e-26 1.01189794e-26 -4.05654744e-09] [-1.21648223e-26 1.01189794e-26 -4.05654744e-09] [ 3.21942444e-27 -2.67789195e-27 1.07445740e-09] [ 3.22076467e-27 -2.67789195e-27 1.07445740e-09] [ 3.21942444e-27 -2.67789195e-27 1.07445740e-09] [ 1.12454483e-26 -9.35419580e-27 3.74995713e-09] [ 1.12454483e-26 -9.35419580e-27 3.74995713e-09] [ 1.12454483e-26 -9.35419580e-27 3.74995713e-09] [ 1.45037728e-26 -1.20645895e-26 4.83651341e-09] [ 1.45038356e-26 -1.20645895e-26 4.83651341e-09] [ 1.45038356e-26 -1.20645895e-26 4.83651341e-09] [ 6.94955549e-27 -5.78074413e-27 2.31834441e-09] [ 6.94961831e-27 -5.78074413e-27 2.31834441e-09] [ 6.94961831e-27 -5.78074413e-27 2.31834441e-09]] stress = [-1.82902708e-11 -1.82902708e-11 3.03762537e-11 -1.36440006e-26 2.33359520e-26 -3.95601295e-27] energy per atom = -3.0800041305458614 =============================================== 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