element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:26 -184.023983 1.5799 BFGS: 1 15:35:26 -184.155488 1.5683 BFGS: 2 15:35:26 -184.425286 1.5423 BFGS: 3 15:35:26 -184.675848 1.5161 BFGS: 4 15:35:26 -184.912536 1.4899 BFGS: 5 15:35:26 -185.138652 1.4637 BFGS: 6 15:35:26 -185.356327 1.4375 BFGS: 7 15:35:26 -185.566992 1.4114 BFGS: 8 15:35:26 -185.771628 1.3852 BFGS: 9 15:35:26 -185.970930 1.3591 BFGS: 10 15:35:26 -186.165393 1.3330 BFGS: 11 15:35:26 -186.355375 1.3069 BFGS: 12 15:35:26 -186.541138 1.2809 BFGS: 13 15:35:26 -186.722872 1.2549 BFGS: 14 15:35:26 -186.900720 1.2288 BFGS: 15 15:35:27 -187.074783 1.2028 BFGS: 16 15:35:27 -187.245138 1.1768 BFGS: 17 15:35:27 -187.411838 1.1508 BFGS: 18 15:35:27 -187.574923 1.1247 BFGS: 19 15:35:27 -187.734420 1.0987 BFGS: 20 15:35:27 -187.890351 1.0726 BFGS: 21 15:35:27 -188.042727 1.0465 BFGS: 22 15:35:27 -188.191559 1.0204 BFGS: 23 15:35:27 -188.336854 0.9942 BFGS: 24 15:35:27 -188.478616 0.9680 BFGS: 25 15:35:27 -188.616848 0.9418 BFGS: 26 15:35:27 -188.751555 0.9155 BFGS: 27 15:35:27 -188.882739 0.8892 BFGS: 28 15:35:27 -189.010405 0.8629 BFGS: 29 15:35:27 -189.134555 0.8365 BFGS: 30 15:35:27 -189.255195 0.8101 BFGS: 31 15:35:27 -189.372331 0.7836 BFGS: 32 15:35:27 -189.485968 0.7571 BFGS: 33 15:35:27 -189.596115 0.7306 BFGS: 34 15:35:27 -189.702779 0.7040 BFGS: 35 15:35:27 -189.805969 0.6774 BFGS: 36 15:35:27 -189.905697 0.6507 BFGS: 37 15:35:28 -190.001973 0.6240 BFGS: 38 15:35:28 -190.094808 0.5972 BFGS: 39 15:35:28 -190.184216 0.5704 BFGS: 40 15:35:28 -190.270211 0.5436 BFGS: 41 15:35:28 -190.352805 0.5167 BFGS: 42 15:35:28 -190.432016 0.4898 BFGS: 43 15:35:28 -190.507858 0.4629 BFGS: 44 15:35:28 -190.580347 0.4359 BFGS: 45 15:35:28 -190.649501 0.4088 BFGS: 46 15:35:28 -190.715338 0.3818 BFGS: 47 15:35:28 -190.777876 0.3547 BFGS: 48 15:35:28 -190.837134 0.3275 BFGS: 49 15:35:28 -190.893131 0.3004 BFGS: 50 15:35:28 -190.945890 0.2732 BFGS: 51 15:35:28 -190.995432 0.2459 BFGS: 52 15:35:28 -191.041779 0.2295 BFGS: 53 15:35:28 -191.084959 0.2197 BFGS: 54 15:35:28 -191.124999 0.2093 BFGS: 55 15:35:28 -191.161931 0.1983 BFGS: 56 15:35:29 -191.195794 0.1867 BFGS: 57 15:35:29 -191.226635 0.1742 BFGS: 58 15:35:29 -191.254514 0.1610 BFGS: 59 15:35:29 -191.279518 0.1467 BFGS: 60 15:35:29 -191.301769 0.1312 BFGS: 61 15:35:29 -191.321468 0.1179 BFGS: 62 15:35:29 -191.338969 0.1079 BFGS: 63 15:35:29 -191.354999 0.0947 BFGS: 64 15:35:29 -191.371478 0.1082 BFGS: 65 15:35:29 -191.386249 0.1123 BFGS: 66 15:35:29 -191.408244 0.0870 BFGS: 67 15:35:29 -191.418849 0.0551 BFGS: 68 15:35:29 -191.423989 0.0247 BFGS: 69 15:35:29 -191.424971 0.0255 BFGS: 70 15:35:29 -191.425039 0.0254 BFGS: 71 15:35:30 -191.425180 0.0238 BFGS: 72 15:35:30 -191.425307 0.0218 BFGS: 73 15:35:30 -191.425440 0.0196 BFGS: 74 15:35:30 -191.425504 0.0188 BFGS: 75 15:35:30 -191.425552 0.0188 BFGS: 76 15:35:30 -191.425621 0.0191 BFGS: 77 15:35:30 -191.425738 0.0197 BFGS: 78 15:35:30 -191.425899 0.0200 BFGS: 79 15:35:30 -191.426067 0.0197 BFGS: 80 15:35:30 -191.426205 0.0186 BFGS: 81 15:35:30 -191.426314 0.0170 BFGS: 82 15:35:30 -191.426411 0.0152 BFGS: 83 15:35:31 -191.426503 0.0135 BFGS: 84 15:35:31 -191.426601 0.0140 BFGS: 85 15:35:31 -191.426721 0.0139 BFGS: 86 15:35:31 -191.426873 0.0162 BFGS: 87 15:35:31 -191.427045 0.0206 BFGS: 88 15:35:31 -191.427220 0.0207 BFGS: 89 15:35:31 -191.427391 0.0168 BFGS: 90 15:35:31 -191.427560 0.0125 BFGS: 91 15:35:32 -191.427708 0.0111 BFGS: 92 15:35:32 -191.427811 0.0103 BFGS: 93 15:35:32 -191.427872 0.0078 BFGS: 94 15:35:32 -191.427910 0.0045 BFGS: 95 15:35:32 -191.427933 0.0040 BFGS: 96 15:35:32 -191.427947 0.0047 BFGS: 97 15:35:32 -191.427957 0.0039 BFGS: 98 15:35:32 -191.427964 0.0020 BFGS: 99 15:35:32 -191.427968 0.0012 BFGS: 100 15:35:32 -191.427970 0.0010 BFGS: 101 15:35:32 -191.427970 0.0009 BFGS: 102 15:35:32 -191.427971 0.0005 BFGS: 103 15:35:32 -191.427971 0.0003 BFGS: 104 15:35:32 -191.427971 0.0002 BFGS: 105 15:35:33 -191.427971 0.0001 BFGS: 106 15:35:33 -191.427971 0.0000 BFGS: 107 15:35:33 -191.427971 0.0000 BFGS: 108 15:35:33 -191.427971 0.0000 BFGS: 109 15:35:33 -191.427971 0.0000 BFGS: 110 15:35:33 -191.427971 0.0000 BFGS: 111 15:35:33 -191.427971 0.0000 BFGS: 112 15:35:33 -191.427971 0.0000 BFGS: 113 15:35:33 -191.427971 0.0000 BFGS: 114 15:35:34 -191.427971 0.0000 BFGS: 115 15:35:34 -191.427971 0.0000 BFGS: 116 15:35:34 -191.427971 0.0000 BFGS: 117 15:35:34 -191.427971 0.0000 BFGS: 118 15:35:34 -191.427971 0.0000 BFGS: 119 15:35:34 -191.427971 0.0000 BFGS: 120 15:35:34 -191.427971 0.0000 BFGS: 121 15:35:34 -191.427971 0.0000 BFGS: 122 15:35:34 -191.427971 0.0000 BFGS: 123 15:35:34 -191.427971 0.0000 BFGS: 124 15:35:34 -191.427971 0.0000 BFGS: 125 15:35:34 -191.427971 0.0000 BFGS: 126 15:35:34 -191.427971 0.0000 BFGS: 127 15:35:34 -191.427971 0.0000 BFGS: 128 15:35:34 -191.427971 0.0000 BFGS: 129 15:35:34 -191.427971 0.0000 BFGS: 130 15:35:34 -191.427971 0.0000 BFGS: 131 15:35:34 -191.427971 0.0000 Minimization converged after 131 steps. Maximum force component: 1.0371893081758738e-08 eV/Angstrom Maximum stress component: 1.5618163344750186e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 4.27144385e-01] [6.66666663e-01 3.33333337e-01 5.72855615e-01] [3.33333330e-01 6.66666670e-01 5.72773100e-01] [6.66666663e-01 3.33333337e-01 4.27226900e-01] [1.33821700e-01 8.66178300e-01 4.99979467e-01] [1.33821700e-01 2.67643410e-01 4.99979467e-01] [7.32356590e-01 8.66178300e-01 4.99979467e-01] [8.66178293e-01 1.33821707e-01 5.00020533e-01] [2.67643403e-01 1.33821707e-01 5.00020533e-01] [8.66178293e-01 7.32356597e-01 5.00020533e-01] [2.08235906e-01 7.91764094e-01 6.22701804e-01] [2.08235906e-01 4.16471823e-01 6.22701804e-01] [5.83528177e-01 7.91764094e-01 6.22701804e-01] [7.91764087e-01 2.08235913e-01 3.77298196e-01] [4.16471816e-01 2.08235913e-01 3.77298196e-01] [7.91764087e-01 5.83528184e-01 3.77298196e-01] [2.08222022e-01 7.91777978e-01 3.77238543e-01] [2.08222022e-01 4.16444055e-01 3.77238543e-01] [5.83555945e-01 7.91777978e-01 3.77238543e-01] [7.91777971e-01 2.08222029e-01 6.22761457e-01] [4.16444048e-01 2.08222029e-01 6.22761457e-01] [7.91777971e-01 5.83555952e-01 6.22761457e-01] [6.19904471e-01 7.07904900e-05 2.94472491e-01] [9.99929210e-01 6.19833690e-01 2.94472491e-01] [3.80166310e-01 3.80095529e-01 2.94472491e-01] [7.07838233e-05 6.19904478e-01 7.05527509e-01] [6.19833684e-01 9.99929216e-01 7.05527509e-01] [3.80095522e-01 3.80166316e-01 7.05527509e-01] [3.80095522e-01 9.99929216e-01 7.05527509e-01] [7.07838233e-05 3.80166316e-01 7.05527509e-01] [6.19833684e-01 6.19904478e-01 7.05527509e-01] [9.99929210e-01 3.80095529e-01 2.94472491e-01] [3.80166310e-01 7.07904900e-05 2.94472491e-01] [6.19904471e-01 6.19833690e-01 2.94472491e-01] [7.56417366e-01 7.56544916e-01 1.73092990e-01] [2.43455084e-01 9.99872460e-01 1.73092990e-01] [1.27539891e-04 2.43582634e-01 1.73092990e-01] [7.56544909e-01 7.56417373e-01 8.26907010e-01] [9.99872453e-01 2.43455091e-01 8.26907010e-01] [2.43582627e-01 1.27546558e-04 8.26907010e-01] [2.43582627e-01 2.43455091e-01 8.26907010e-01] [7.56544909e-01 1.27546558e-04 8.26907010e-01] [9.99872453e-01 7.56417373e-01 8.26907010e-01] [2.43455084e-01 2.43582634e-01 1.73092990e-01] [1.27539891e-04 7.56544916e-01 1.73092990e-01] [7.56417366e-01 9.99872460e-01 1.73092990e-01] [5.78185760e-01 9.11244277e-01 5.76901735e-02] [8.87557229e-02 6.66941493e-01 5.76901735e-02] [3.33058507e-01 4.21814240e-01 5.76901735e-02] [9.11244270e-01 5.78185767e-01 9.42309827e-01] [6.66941486e-01 8.87557296e-02 9.42309827e-01] [4.21814233e-01 3.33058514e-01 9.42309827e-01] [4.21814233e-01 8.87557296e-02 9.42309827e-01] [9.11244270e-01 3.33058514e-01 9.42309827e-01] [6.66941486e-01 5.78185767e-01 9.42309827e-01] [8.87557229e-02 4.21814240e-01 5.76901735e-02] [3.33058507e-01 9.11244277e-01 5.76901735e-02] [5.78185760e-01 6.66941493e-01 5.76901735e-02]] cellpar = Cell([[9.507440029576108, 6.629590769964717e-18, -1.492948257493627e-38], [-4.753720014788054, 8.233684590569979, 8.075021411615015e-38], [-7.466120514007937e-39, 4.24688873868061e-37, 15.262950085821352]]) forces = [[ 5.85941230e-32 4.05951992e-31 -3.33442854e-10] [ 2.34376492e-31 -4.05951992e-31 3.33442854e-10] [-6.25003979e-31 5.41269323e-31 1.03718931e-08] [-3.12501990e-31 5.41269323e-31 -1.03718931e-08] [ 2.55340087e-09 -1.47420668e-09 5.52904123e-09] [ 9.06921199e-27 2.94841336e-09 5.52904123e-09] [-2.55340087e-09 -1.47420668e-09 5.52904123e-09] [-2.55340087e-09 1.47420668e-09 -5.52904123e-09] [ 2.55340087e-09 1.47420668e-09 -5.52904123e-09] [ 4.82453917e-25 -2.94841336e-09 -5.52904123e-09] [-1.73740014e-09 1.00308844e-09 2.04969023e-09] [-3.07422696e-25 -2.00617688e-09 2.04969023e-09] [ 1.73740014e-09 1.00308844e-09 2.04969023e-09] [ 1.73740014e-09 -1.00308844e-09 -2.04969023e-09] [-1.73740014e-09 -1.00308844e-09 -2.04969023e-09] [ 1.00627543e-25 2.00617688e-09 -2.04969023e-09] [-3.96796829e-09 2.29090756e-09 -1.83993656e-09] [ 3.12228764e-25 -4.58181513e-09 -1.83993656e-09] [ 3.96796829e-09 2.29090756e-09 -1.83993656e-09] [ 3.96796829e-09 -2.29090756e-09 1.83993656e-09] [-3.96796829e-09 -2.29090756e-09 1.83993656e-09] [ 1.79294365e-25 4.58181513e-09 1.83993656e-09] [ 1.57710580e-09 7.20407986e-09 2.64209334e-09] [-7.02746906e-09 -2.23622624e-09 2.64209334e-09] [ 5.45036327e-09 -4.96785361e-09 2.64209334e-09] [ 5.45036327e-09 4.96785361e-09 -2.64209334e-09] [ 1.57710580e-09 -7.20407986e-09 -2.64209334e-09] [-7.02746906e-09 2.23622624e-09 -2.64209334e-09] [-1.57710580e-09 -7.20407986e-09 -2.64209334e-09] [ 7.02746906e-09 2.23622624e-09 -2.64209334e-09] [-5.45036327e-09 4.96785361e-09 -2.64209334e-09] [-5.45036327e-09 -4.96785361e-09 2.64209334e-09] [-1.57710580e-09 7.20407986e-09 2.64209334e-09] [ 7.02746906e-09 -2.23622624e-09 2.64209334e-09] [ 1.52031657e-10 1.82037626e-09 9.62057020e-10] [-1.65250792e-09 -7.78524855e-10 9.62057020e-10] [ 1.50047626e-09 -1.04185141e-09 9.62057020e-10] [ 1.50047626e-09 1.04185141e-09 -9.62057020e-10] [ 1.52031657e-10 -1.82037626e-09 -9.62057020e-10] [-1.65250792e-09 7.78524855e-10 -9.62057020e-10] [-1.52031657e-10 -1.82037626e-09 -9.62057020e-10] [ 1.65250792e-09 7.78524855e-10 -9.62057020e-10] [-1.50047626e-09 1.04185141e-09 -9.62057020e-10] [-1.50047626e-09 -1.04185141e-09 9.62057020e-10] [-1.52031657e-10 1.82037626e-09 9.62057020e-10] [ 1.65250792e-09 -7.78524855e-10 9.62057020e-10] [ 5.06135434e-10 3.35393079e-10 -3.21481821e-09] [-5.43526643e-10 2.70629604e-10 -3.21481821e-09] [ 3.73912093e-11 -6.06022683e-10 -3.21481821e-09] [ 3.73912093e-11 6.06022683e-10 3.21481821e-09] [ 5.06135434e-10 -3.35393079e-10 3.21481821e-09] [-5.43526643e-10 -2.70629604e-10 3.21481821e-09] [-5.06135434e-10 -3.35393079e-10 3.21481821e-09] [ 5.43526643e-10 -2.70629604e-10 3.21481821e-09] [-3.73912093e-11 6.06022683e-10 3.21481821e-09] [-3.73912093e-11 -6.06022683e-10 -3.21481821e-09] [-5.06135434e-10 3.35393079e-10 -3.21481821e-09] [ 5.43526643e-10 2.70629604e-10 -3.21481821e-09]] stress = [ 1.56181633e-11 1.56181633e-11 1.24622115e-11 -4.18481693e-33 -7.24831555e-33 5.35910201e-27] energy per atom = -3.3004822594346632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0