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 12:48:28 -184.023983 1.579917 BFGS: 1 12:48:28 -184.155488 1.568252 BFGS: 2 12:48:28 -184.425286 1.542269 BFGS: 3 12:48:29 -184.675848 1.516137 BFGS: 4 12:48:29 -184.912536 1.489944 BFGS: 5 12:48:29 -185.138652 1.463736 BFGS: 6 12:48:29 -185.356327 1.437539 BFGS: 7 12:48:29 -185.566992 1.411365 BFGS: 8 12:48:30 -185.771628 1.385220 BFGS: 9 12:48:30 -185.970930 1.359104 BFGS: 10 12:48:30 -186.165393 1.333015 BFGS: 11 12:48:30 -186.355375 1.306949 BFGS: 12 12:48:30 -186.541138 1.280902 BFGS: 13 12:48:31 -186.722872 1.254869 BFGS: 14 12:48:31 -186.900720 1.228844 BFGS: 15 12:48:31 -187.074783 1.202822 BFGS: 16 12:48:31 -187.245138 1.176798 BFGS: 17 12:48:31 -187.411838 1.150767 BFGS: 18 12:48:32 -187.574923 1.124725 BFGS: 19 12:48:32 -187.734420 1.098667 BFGS: 20 12:48:32 -187.890351 1.072589 BFGS: 21 12:48:32 -188.042727 1.046488 BFGS: 22 12:48:33 -188.191559 1.020361 BFGS: 23 12:48:33 -188.336854 0.994204 BFGS: 24 12:48:33 -188.478616 0.968015 BFGS: 25 12:48:33 -188.616848 0.941792 BFGS: 26 12:48:33 -188.751555 0.915532 BFGS: 27 12:48:34 -188.882739 0.889235 BFGS: 28 12:48:34 -189.010405 0.862898 BFGS: 29 12:48:34 -189.134555 0.836521 BFGS: 30 12:48:34 -189.255195 0.810102 BFGS: 31 12:48:34 -189.372331 0.783642 BFGS: 32 12:48:35 -189.485968 0.757140 BFGS: 33 12:48:35 -189.596115 0.730595 BFGS: 34 12:48:35 -189.702779 0.704007 BFGS: 35 12:48:35 -189.805969 0.677377 BFGS: 36 12:48:36 -189.905697 0.650705 BFGS: 37 12:48:36 -190.001973 0.623991 BFGS: 38 12:48:36 -190.094808 0.597236 BFGS: 39 12:48:36 -190.184216 0.570440 BFGS: 40 12:48:36 -190.270211 0.543604 BFGS: 41 12:48:37 -190.352805 0.516729 BFGS: 42 12:48:37 -190.432016 0.489814 BFGS: 43 12:48:37 -190.507858 0.462861 BFGS: 44 12:48:37 -190.580347 0.435870 BFGS: 45 12:48:37 -190.649501 0.408842 BFGS: 46 12:48:38 -190.715338 0.381777 BFGS: 47 12:48:38 -190.777876 0.354675 BFGS: 48 12:48:38 -190.837134 0.327536 BFGS: 49 12:48:38 -190.893131 0.300362 BFGS: 50 12:48:38 -190.945890 0.273151 BFGS: 51 12:48:39 -190.995432 0.245903 BFGS: 52 12:48:39 -191.041779 0.229526 BFGS: 53 12:48:39 -191.084959 0.219709 BFGS: 54 12:48:39 -191.124999 0.209327 BFGS: 55 12:48:39 -191.161931 0.198331 BFGS: 56 12:48:40 -191.195794 0.186663 BFGS: 57 12:48:40 -191.226635 0.174244 BFGS: 58 12:48:40 -191.254514 0.160968 BFGS: 59 12:48:40 -191.279518 0.146687 BFGS: 60 12:48:40 -191.301769 0.131183 BFGS: 61 12:48:41 -191.321468 0.117927 BFGS: 62 12:48:41 -191.338969 0.107867 BFGS: 63 12:48:41 -191.354999 0.094736 BFGS: 64 12:48:41 -191.371478 0.108157 BFGS: 65 12:48:41 -191.386249 0.112279 BFGS: 66 12:48:42 -191.408244 0.087045 BFGS: 67 12:48:42 -191.418849 0.055079 BFGS: 68 12:48:42 -191.423989 0.024674 BFGS: 69 12:48:42 -191.424971 0.025473 BFGS: 70 12:48:42 -191.425039 0.025403 BFGS: 71 12:48:43 -191.425180 0.023802 BFGS: 72 12:48:43 -191.425307 0.021827 BFGS: 73 12:48:43 -191.425440 0.019557 BFGS: 74 12:48:43 -191.425504 0.018804 BFGS: 75 12:48:43 -191.425552 0.018812 BFGS: 76 12:48:44 -191.425621 0.019137 BFGS: 77 12:48:44 -191.425738 0.019658 BFGS: 78 12:48:44 -191.425899 0.019999 BFGS: 79 12:48:44 -191.426067 0.019665 BFGS: 80 12:48:44 -191.426205 0.018551 BFGS: 81 12:48:45 -191.426314 0.016974 BFGS: 82 12:48:45 -191.426411 0.015219 BFGS: 83 12:48:45 -191.426503 0.013525 BFGS: 84 12:48:45 -191.426601 0.013995 BFGS: 85 12:48:45 -191.426721 0.013896 BFGS: 86 12:48:46 -191.426873 0.016250 BFGS: 87 12:48:46 -191.427045 0.020553 BFGS: 88 12:48:46 -191.427220 0.020703 BFGS: 89 12:48:46 -191.427391 0.016799 BFGS: 90 12:48:46 -191.427560 0.012483 BFGS: 91 12:48:47 -191.427708 0.011123 BFGS: 92 12:48:47 -191.427811 0.010298 BFGS: 93 12:48:47 -191.427872 0.007792 BFGS: 94 12:48:47 -191.427910 0.004532 BFGS: 95 12:48:47 -191.427933 0.003975 BFGS: 96 12:48:47 -191.427947 0.004654 BFGS: 97 12:48:48 -191.427957 0.003892 BFGS: 98 12:48:48 -191.427964 0.002035 BFGS: 99 12:48:48 -191.427968 0.001232 BFGS: 100 12:48:48 -191.427970 0.001025 BFGS: 101 12:48:48 -191.427970 0.000854 BFGS: 102 12:48:48 -191.427971 0.000485 BFGS: 103 12:48:49 -191.427971 0.000255 BFGS: 104 12:48:49 -191.427971 0.000153 BFGS: 105 12:48:49 -191.427971 0.000065 BFGS: 106 12:48:49 -191.427971 0.000035 BFGS: 107 12:48:49 -191.427971 0.000024 BFGS: 108 12:48:49 -191.427971 0.000022 BFGS: 109 12:48:50 -191.427971 0.000015 BFGS: 110 12:48:50 -191.427971 0.000007 BFGS: 111 12:48:50 -191.427971 0.000002 BFGS: 112 12:48:50 -191.427971 0.000001 BFGS: 113 12:48:50 -191.427971 0.000001 BFGS: 114 12:48:50 -191.427971 0.000000 BFGS: 115 12:48:50 -191.427971 0.000000 BFGS: 116 12:48:51 -191.427971 0.000000 BFGS: 117 12:48:51 -191.427971 0.000000 BFGS: 118 12:48:51 -191.427971 0.000000 BFGS: 119 12:48:51 -191.427971 0.000000 BFGS: 120 12:48:51 -191.427971 0.000000 BFGS: 121 12:48:51 -191.427971 0.000000 BFGS: 122 12:48:52 -191.427971 0.000000 BFGS: 123 12:48:52 -191.427971 0.000000 BFGS: 124 12:48:52 -191.427971 0.000000 BFGS: 125 12:48:52 -191.427971 0.000000 BFGS: 126 12:48:52 -191.427971 0.000000 BFGS: 127 12:48:52 -191.427971 0.000000 BFGS: 128 12:48:53 -191.427971 0.000000 BFGS: 129 12:48:53 -191.427971 0.000000 BFGS: 130 12:48:53 -191.427971 0.000000 BFGS: 131 12:48:53 -191.427971 0.000000 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