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 15:43:20 -184.023983 1.579917 BFGS: 1 15:43:20 -184.155488 1.568252 BFGS: 2 15:43:20 -184.425286 1.542269 BFGS: 3 15:43:21 -184.675848 1.516137 BFGS: 4 15:43:21 -184.912536 1.489944 BFGS: 5 15:43:22 -185.138652 1.463736 BFGS: 6 15:43:22 -185.356327 1.437539 BFGS: 7 15:43:22 -185.566992 1.411365 BFGS: 8 15:43:23 -185.771628 1.385220 BFGS: 9 15:43:23 -185.970930 1.359104 BFGS: 10 15:43:23 -186.165393 1.333015 BFGS: 11 15:43:24 -186.355375 1.306949 BFGS: 12 15:43:24 -186.541138 1.280902 BFGS: 13 15:43:25 -186.722872 1.254869 BFGS: 14 15:43:25 -186.900720 1.228844 BFGS: 15 15:43:25 -187.074783 1.202822 BFGS: 16 15:43:25 -187.245138 1.176798 BFGS: 17 15:43:25 -187.411838 1.150767 BFGS: 18 15:43:25 -187.574923 1.124725 BFGS: 19 15:43:26 -187.734420 1.098667 BFGS: 20 15:43:26 -187.890351 1.072589 BFGS: 21 15:43:26 -188.042727 1.046488 BFGS: 22 15:43:26 -188.191559 1.020361 BFGS: 23 15:43:26 -188.336854 0.994204 BFGS: 24 15:43:26 -188.478616 0.968015 BFGS: 25 15:43:26 -188.616848 0.941792 BFGS: 26 15:43:26 -188.751555 0.915532 BFGS: 27 15:43:26 -188.882739 0.889235 BFGS: 28 15:43:26 -189.010405 0.862898 BFGS: 29 15:43:27 -189.134555 0.836521 BFGS: 30 15:43:27 -189.255195 0.810102 BFGS: 31 15:43:27 -189.372331 0.783642 BFGS: 32 15:43:27 -189.485968 0.757140 BFGS: 33 15:43:27 -189.596115 0.730595 BFGS: 34 15:43:27 -189.702779 0.704007 BFGS: 35 15:43:27 -189.805969 0.677377 BFGS: 36 15:43:27 -189.905697 0.650705 BFGS: 37 15:43:27 -190.001973 0.623991 BFGS: 38 15:43:27 -190.094808 0.597236 BFGS: 39 15:43:27 -190.184216 0.570440 BFGS: 40 15:43:28 -190.270211 0.543604 BFGS: 41 15:43:28 -190.352805 0.516729 BFGS: 42 15:43:28 -190.432016 0.489814 BFGS: 43 15:43:28 -190.507858 0.462861 BFGS: 44 15:43:28 -190.580347 0.435870 BFGS: 45 15:43:28 -190.649501 0.408842 BFGS: 46 15:43:28 -190.715338 0.381777 BFGS: 47 15:43:28 -190.777876 0.354675 BFGS: 48 15:43:28 -190.837134 0.327536 BFGS: 49 15:43:28 -190.893131 0.300362 BFGS: 50 15:43:28 -190.945890 0.273151 BFGS: 51 15:43:29 -190.995432 0.245903 BFGS: 52 15:43:29 -191.041779 0.229526 BFGS: 53 15:43:29 -191.084959 0.219709 BFGS: 54 15:43:29 -191.124999 0.209327 BFGS: 55 15:43:29 -191.161931 0.198331 BFGS: 56 15:43:29 -191.195794 0.186663 BFGS: 57 15:43:29 -191.226635 0.174244 BFGS: 58 15:43:29 -191.254514 0.160968 BFGS: 59 15:43:29 -191.279518 0.146687 BFGS: 60 15:43:29 -191.301769 0.131183 BFGS: 61 15:43:29 -191.321468 0.117927 BFGS: 62 15:43:30 -191.338969 0.107867 BFGS: 63 15:43:30 -191.354999 0.094736 BFGS: 64 15:43:30 -191.371478 0.108157 BFGS: 65 15:43:30 -191.386249 0.112279 BFGS: 66 15:43:30 -191.408244 0.087045 BFGS: 67 15:43:30 -191.418849 0.055079 BFGS: 68 15:43:30 -191.423989 0.024674 BFGS: 69 15:43:30 -191.424971 0.025473 BFGS: 70 15:43:30 -191.425039 0.025403 BFGS: 71 15:43:31 -191.425180 0.023802 BFGS: 72 15:43:31 -191.425307 0.021827 BFGS: 73 15:43:31 -191.425440 0.019557 BFGS: 74 15:43:31 -191.425504 0.018804 BFGS: 75 15:43:31 -191.425552 0.018812 BFGS: 76 15:43:31 -191.425621 0.019137 BFGS: 77 15:43:31 -191.425738 0.019658 BFGS: 78 15:43:31 -191.425899 0.019999 BFGS: 79 15:43:31 -191.426067 0.019665 BFGS: 80 15:43:32 -191.426205 0.018551 BFGS: 81 15:43:32 -191.426314 0.016974 BFGS: 82 15:43:32 -191.426411 0.015219 BFGS: 83 15:43:32 -191.426503 0.013525 BFGS: 84 15:43:32 -191.426601 0.013995 BFGS: 85 15:43:32 -191.426721 0.013896 BFGS: 86 15:43:32 -191.426873 0.016250 BFGS: 87 15:43:32 -191.427045 0.020553 BFGS: 88 15:43:32 -191.427220 0.020703 BFGS: 89 15:43:33 -191.427391 0.016799 BFGS: 90 15:43:33 -191.427560 0.012483 BFGS: 91 15:43:33 -191.427708 0.011123 BFGS: 92 15:43:33 -191.427811 0.010298 BFGS: 93 15:43:33 -191.427872 0.007792 BFGS: 94 15:43:33 -191.427910 0.004532 BFGS: 95 15:43:34 -191.427933 0.003975 BFGS: 96 15:43:34 -191.427947 0.004654 BFGS: 97 15:43:34 -191.427957 0.003892 BFGS: 98 15:43:34 -191.427964 0.002035 BFGS: 99 15:43:34 -191.427968 0.001232 BFGS: 100 15:43:34 -191.427970 0.001025 BFGS: 101 15:43:34 -191.427970 0.000854 BFGS: 102 15:43:34 -191.427971 0.000485 BFGS: 103 15:43:34 -191.427971 0.000255 BFGS: 104 15:43:35 -191.427971 0.000153 BFGS: 105 15:43:35 -191.427971 0.000065 BFGS: 106 15:43:35 -191.427971 0.000035 BFGS: 107 15:43:35 -191.427971 0.000024 BFGS: 108 15:43:35 -191.427971 0.000022 BFGS: 109 15:43:35 -191.427971 0.000015 BFGS: 110 15:43:35 -191.427971 0.000007 BFGS: 111 15:43:35 -191.427971 0.000002 BFGS: 112 15:43:35 -191.427971 0.000001 BFGS: 113 15:43:35 -191.427971 0.000001 BFGS: 114 15:43:35 -191.427971 0.000000 BFGS: 115 15:43:36 -191.427971 0.000000 BFGS: 116 15:43:36 -191.427971 0.000000 BFGS: 117 15:43:36 -191.427971 0.000000 BFGS: 118 15:43:36 -191.427971 0.000000 BFGS: 119 15:43:36 -191.427971 0.000000 BFGS: 120 15:43:36 -191.427971 0.000000 BFGS: 121 15:43:36 -191.427971 0.000000 BFGS: 122 15:43:36 -191.427971 0.000000 BFGS: 123 15:43:36 -191.427971 0.000000 BFGS: 124 15:43:36 -191.427971 0.000000 BFGS: 125 15:43:37 -191.427971 0.000000 BFGS: 126 15:43:37 -191.427971 0.000000 BFGS: 127 15:43:37 -191.427971 0.000000 BFGS: 128 15:43:37 -191.427971 0.000000 BFGS: 129 15:43:37 -191.427971 0.000000 BFGS: 130 15:43:37 -191.427971 0.000000 BFGS: 131 15:43:37 -191.427971 0.000000 Minimization converged after 131 steps. Maximum force component: 1.037190763261854e-08 eV/Angstrom Maximum stress component: 1.5618446637681468e-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([[9.507440029576115, 7.892584478165408e-18, -1.2421454919663138e-37], [-4.753720014788057, 8.233684590569975, -1.5068526721339148e-37], [-1.355669805237403e-37, 9.201236679078385e-39, 15.262950085821352]]) forces = [[ 3.12501990e-31 -5.41269323e-31 -3.33442403e-10] [-6.25003979e-31 -3.17830908e-49 3.33442403e-10] [-3.12501990e-31 5.99325927e-48 1.03719076e-08] [ 9.21242743e-47 -6.25268224e-48 -1.03719076e-08] [ 2.55338315e-09 -1.47419645e-09 5.52905283e-09] [ 2.75488802e-25 2.94839290e-09 5.52905283e-09] [-2.55338315e-09 -1.47419645e-09 5.52905283e-09] [-2.55338315e-09 1.47419645e-09 -5.52905283e-09] [ 2.55338315e-09 1.47419645e-09 -5.52905283e-09] [-2.75488802e-25 -2.94839290e-09 -5.52905283e-09] [-1.73739891e-09 1.00308773e-09 2.04967649e-09] [ 8.38354167e-26 -2.00617546e-09 2.04967649e-09] [ 1.73739891e-09 1.00308773e-09 2.04967649e-09] [ 1.73739891e-09 -1.00308773e-09 -2.04967649e-09] [-1.73739891e-09 -1.00308773e-09 -2.04967649e-09] [-2.90630570e-25 2.00617546e-09 -2.04967649e-09] [-3.96797471e-09 2.29091127e-09 -1.83996511e-09] [-1.32960819e-26 -4.58182253e-09 -1.83996511e-09] [ 3.96797471e-09 2.29091127e-09 -1.83996511e-09] [ 3.96797471e-09 -2.29091127e-09 1.83996511e-09] [-3.96797471e-09 -2.29091127e-09 1.83996511e-09] [ 1.32960819e-26 4.58182253e-09 1.83996511e-09] [ 1.57711862e-09 7.20406029e-09 2.64208521e-09] [-7.02745853e-09 -2.23620536e-09 2.64208521e-09] [ 5.45033991e-09 -4.96785493e-09 2.64208521e-09] [ 5.45033991e-09 4.96785493e-09 -2.64208521e-09] [ 1.57711862e-09 -7.20406029e-09 -2.64208521e-09] [-7.02745853e-09 2.23620536e-09 -2.64208521e-09] [-1.57711862e-09 -7.20406029e-09 -2.64208521e-09] [ 7.02745853e-09 2.23620536e-09 -2.64208521e-09] [-5.45033991e-09 4.96785493e-09 -2.64208521e-09] [-5.45033991e-09 -4.96785493e-09 2.64208521e-09] [-1.57711862e-09 7.20406029e-09 2.64208521e-09] [ 7.02745853e-09 -2.23620536e-09 2.64208521e-09] [ 1.52060142e-10 1.82037020e-09 9.62068329e-10] [-1.65251691e-09 -7.78497153e-10 9.62068329e-10] [ 1.50045677e-09 -1.04187305e-09 9.62068329e-10] [ 1.50045677e-09 1.04187305e-09 -9.62068329e-10] [ 1.52060142e-10 -1.82037020e-09 -9.62068329e-10] [-1.65251691e-09 7.78497153e-10 -9.62068329e-10] [-1.52060142e-10 -1.82037020e-09 -9.62068329e-10] [ 1.65251691e-09 7.78497153e-10 -9.62068329e-10] [-1.50045677e-09 1.04187305e-09 -9.62068329e-10] [-1.50045677e-09 -1.04187305e-09 9.62068329e-10] [-1.52060142e-10 1.82037020e-09 9.62068329e-10] [ 1.65251691e-09 -7.78497153e-10 9.62068329e-10] [ 5.06128382e-10 3.35401335e-10 -3.21482765e-09] [-5.43530268e-10 2.70619369e-10 -3.21482765e-09] [ 3.74018860e-11 -6.06020704e-10 -3.21482765e-09] [ 3.74018860e-11 6.06020704e-10 3.21482765e-09] [ 5.06128382e-10 -3.35401335e-10 3.21482765e-09] [-5.43530268e-10 -2.70619369e-10 3.21482765e-09] [-5.06128382e-10 -3.35401335e-10 3.21482765e-09] [ 5.43530268e-10 -2.70619369e-10 3.21482765e-09] [-3.74018860e-11 6.06020704e-10 3.21482765e-09] [-3.74018860e-11 -6.06020704e-10 -3.21482765e-09] [-5.06128382e-10 3.35401335e-10 -3.21482765e-09] [ 5.43530268e-10 2.70619369e-10 -3.21482765e-09]] stress = [1.56184466e-11 1.56184466e-11 1.24623647e-11 2.51670953e-48 1.06504903e-48 1.34742140e-27] energy per atom = -3.3004822594346646 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0