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: Sim_LAMMPS_TersoffZBL_DevanathanDiazdelaRubiaWeber_1998_SiC__SM_578912636995_000 ==== 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 15:35:52 -258.393046 0.4583 BFGS: 1 15:35:53 -258.429985 0.3166 BFGS: 2 15:35:54 -258.469115 0.1975 BFGS: 3 15:35:54 -258.471442 0.1955 BFGS: 4 15:35:54 -258.488802 0.1698 BFGS: 5 15:35:55 -258.494685 0.1582 BFGS: 6 15:35:55 -258.507975 0.1285 BFGS: 7 15:35:55 -258.515834 0.1057 BFGS: 8 15:35:55 -258.520956 0.0926 BFGS: 9 15:35:56 -258.527745 0.1129 BFGS: 10 15:35:56 -258.535392 0.1267 BFGS: 11 15:35:56 -258.542297 0.0975 BFGS: 12 15:35:56 -258.546196 0.0655 BFGS: 13 15:35:56 -258.548350 0.0589 BFGS: 14 15:35:56 -258.550076 0.0565 BFGS: 15 15:35:56 -258.551479 0.0503 BFGS: 16 15:35:56 -258.552457 0.0475 BFGS: 17 15:35:57 -258.553371 0.0488 BFGS: 18 15:35:57 -258.554438 0.0474 BFGS: 19 15:35:57 -258.555359 0.0333 BFGS: 20 15:35:58 -258.555764 0.0240 BFGS: 21 15:35:58 -258.555857 0.0235 BFGS: 22 15:35:58 -258.555897 0.0235 BFGS: 23 15:35:58 -258.555951 0.0234 BFGS: 24 15:35:59 -258.556008 0.0230 BFGS: 25 15:35:59 -258.556061 0.0226 BFGS: 26 15:35:59 -258.556117 0.0220 BFGS: 27 15:35:59 -258.556208 0.0210 BFGS: 28 15:35:59 -258.556379 0.0193 BFGS: 29 15:35:59 -258.556665 0.0238 BFGS: 30 15:36:00 -258.557022 0.0279 BFGS: 31 15:36:00 -258.557314 0.0229 BFGS: 32 15:36:00 -258.557484 0.0126 BFGS: 33 15:36:00 -258.557587 0.0113 BFGS: 34 15:36:00 -258.557671 0.0130 BFGS: 35 15:36:01 -258.557745 0.0117 BFGS: 36 15:36:01 -258.557807 0.0108 BFGS: 37 15:36:01 -258.557868 0.0156 BFGS: 38 15:36:01 -258.557932 0.0205 BFGS: 39 15:36:02 -258.557989 0.0195 BFGS: 40 15:36:02 -258.558024 0.0127 BFGS: 41 15:36:02 -258.558040 0.0056 BFGS: 42 15:36:03 -258.558047 0.0048 BFGS: 43 15:36:03 -258.558051 0.0041 BFGS: 44 15:36:03 -258.558055 0.0024 BFGS: 45 15:36:03 -258.558057 0.0017 BFGS: 46 15:36:04 -258.558058 0.0012 BFGS: 47 15:36:04 -258.558058 0.0007 BFGS: 48 15:36:04 -258.558058 0.0003 BFGS: 49 15:36:04 -258.558058 0.0002 BFGS: 50 15:36:04 -258.558058 0.0001 BFGS: 51 15:36:04 -258.558058 0.0001 BFGS: 52 15:36:05 -258.558058 0.0000 BFGS: 53 15:36:05 -258.558058 0.0000 BFGS: 54 15:36:05 -258.558058 0.0000 BFGS: 55 15:36:05 -258.558058 0.0000 BFGS: 56 15:36:05 -258.558058 0.0000 BFGS: 57 15:36:05 -258.558058 0.0000 BFGS: 58 15:36:05 -258.558058 0.0000 BFGS: 59 15:36:06 -258.558058 0.0000 BFGS: 60 15:36:06 -258.558058 0.0000 BFGS: 61 15:36:06 -258.558058 0.0000 BFGS: 62 15:36:06 -258.558058 0.0000 BFGS: 63 15:36:06 -258.558058 0.0000 BFGS: 64 15:36:06 -258.558058 0.0000 BFGS: 65 15:36:07 -258.558058 0.0000 BFGS: 66 15:36:07 -258.558058 0.0000 BFGS: 67 15:36:07 -258.558058 0.0000 BFGS: 68 15:36:07 -258.558058 0.0000 BFGS: 69 15:36:07 -258.558058 0.0000 Minimization converged after 69 steps. Maximum force component: 8.157955769250158e-09 eV/Angstrom Maximum stress component: 2.915467953197823e-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 4.27619810e-01] [6.66666663e-01 3.33333337e-01 5.72380190e-01] [3.33333330e-01 6.66666670e-01 5.71524564e-01] [6.66666663e-01 3.33333337e-01 4.28475436e-01] [1.33624420e-01 8.66375580e-01 4.99820943e-01] [1.33624420e-01 2.67248849e-01 4.99820943e-01] [7.32751151e-01 8.66375580e-01 4.99820943e-01] [8.66375574e-01 1.33624426e-01 5.00179057e-01] [2.67248843e-01 1.33624426e-01 5.00179057e-01] [8.66375574e-01 7.32751157e-01 5.00179057e-01] [2.08463652e-01 7.91536348e-01 6.21785922e-01] [2.08463652e-01 4.16927313e-01 6.21785922e-01] [5.83072687e-01 7.91536348e-01 6.21785922e-01] [7.91536342e-01 2.08463658e-01 3.78214078e-01] [4.16927306e-01 2.08463658e-01 3.78214078e-01] [7.91536342e-01 5.83072694e-01 3.78214078e-01] [2.08286410e-01 7.91713590e-01 3.77622006e-01] [2.08286410e-01 4.16572829e-01 3.77622006e-01] [5.83427171e-01 7.91713590e-01 3.77622006e-01] [7.91713584e-01 2.08286416e-01 6.22377994e-01] [4.16572822e-01 2.08286416e-01 6.22377994e-01] [7.91713584e-01 5.83427178e-01 6.22377994e-01] [6.20054532e-01 5.25767579e-04 2.95159813e-01] [9.99474232e-01 6.19528775e-01 2.95159813e-01] [3.80471225e-01 3.79945468e-01 2.95159813e-01] [5.25760912e-04 6.20054539e-01 7.04840187e-01] [6.19528768e-01 9.99474239e-01 7.04840187e-01] [3.79945461e-01 3.80471232e-01 7.04840187e-01] [3.79945461e-01 9.99474239e-01 7.04840187e-01] [5.25760912e-04 3.80471232e-01 7.04840187e-01] [6.19528768e-01 6.20054539e-01 7.04840187e-01] [9.99474232e-01 3.79945468e-01 2.95159813e-01] [3.80471225e-01 5.25767579e-04 2.95159813e-01] [6.20054532e-01 6.19528775e-01 2.95159813e-01] [7.56133964e-01 7.54197835e-01 1.73853350e-01] [2.45802165e-01 1.93613910e-03 1.73853350e-01] [9.98063861e-01 2.43866036e-01 1.73853350e-01] [7.54197829e-01 7.56133971e-01 8.26146650e-01] [1.93613244e-03 2.45802171e-01 8.26146650e-01] [2.43866029e-01 9.98063868e-01 8.26146650e-01] [2.43866029e-01 2.45802171e-01 8.26146650e-01] [7.54197829e-01 9.98063868e-01 8.26146650e-01] [1.93613244e-03 7.56133971e-01 8.26146650e-01] [2.45802165e-01 2.43866036e-01 1.73853350e-01] [9.98063861e-01 7.54197835e-01 1.73853350e-01] [7.56133964e-01 1.93613910e-03 1.73853350e-01] [5.78698861e-01 9.11672910e-01 5.77843285e-02] [8.83270904e-02 6.67025962e-01 5.77843285e-02] [3.32974038e-01 4.21301139e-01 5.77843285e-02] [9.11672903e-01 5.78698868e-01 9.42215672e-01] [6.67025955e-01 8.83270971e-02 9.42215672e-01] [4.21301132e-01 3.32974045e-01 9.42215672e-01] [4.21301132e-01 8.83270971e-02 9.42215672e-01] [9.11672903e-01 3.32974045e-01 9.42215672e-01] [6.67025955e-01 5.78698868e-01 9.42215672e-01] [8.83270904e-02 4.21301139e-01 5.77843285e-02] [3.32974038e-01 9.11672910e-01 5.77843285e-02] [5.78698861e-01 6.67025962e-01 5.77843285e-02]] cellpar = Cell([[9.943710277869481, -8.1043464665501145e-19, 5.931213981877339e-38], [-4.971855138934741, 8.61150570850739, -4.929707083268515e-37], [7.009405975900308e-39, -9.979246524366588e-37, 16.101462963481687]]) forces = [[ 5.31117999e-31 1.75042062e-46 -2.82499311e-09] [-6.53683691e-31 1.13221336e-30 2.82499311e-09] [-1.63420923e-30 5.66106682e-31 -8.15795577e-09] [ 1.55249877e-30 -9.90686694e-31 8.15795577e-09] [-4.69290027e-09 2.70944723e-09 -6.52200764e-09] [ 9.47490148e-28 -5.41889447e-09 -6.52200764e-09] [ 4.69290027e-09 2.70944723e-09 -6.52200764e-09] [ 4.69290027e-09 -2.70944723e-09 6.52200764e-09] [-4.69290027e-09 -2.70944723e-09 6.52200764e-09] [ 4.12642816e-25 5.41889447e-09 6.52200764e-09] [-9.10025851e-10 5.25403670e-10 -7.88785813e-11] [-3.15173133e-26 -1.05080734e-09 -7.88785813e-11] [ 9.10025851e-10 5.25403670e-10 -7.88785813e-11] [ 9.10025851e-10 -5.25403670e-10 7.88785813e-11] [-9.10025851e-10 -5.25403670e-10 7.88785813e-11] [ 3.15173133e-26 1.05080734e-09 7.88785813e-11] [ 8.10960183e-10 -4.68208080e-10 9.66159523e-10] [ 2.88262384e-26 9.36416160e-10 9.66159523e-10] [-8.10960183e-10 -4.68208080e-10 9.66159523e-10] [-8.10960183e-10 4.68208080e-10 -9.66159523e-10] [ 8.10960183e-10 4.68208080e-10 -9.66159523e-10] [-2.88262384e-26 -9.36416160e-10 -9.66159523e-10] [-1.78288362e-09 -7.66618941e-09 -4.47053488e-09] [ 7.53055659e-09 2.28907220e-09 -4.47053488e-09] [-5.74767297e-09 5.37711722e-09 -4.47053488e-09] [-5.74767297e-09 -5.37711722e-09 4.47053488e-09] [-1.78288362e-09 7.66618941e-09 4.47053488e-09] [ 7.53055659e-09 -2.28907220e-09 4.47053488e-09] [ 1.78288362e-09 7.66618941e-09 4.47053488e-09] [-7.53055659e-09 -2.28907220e-09 4.47053488e-09] [ 5.74767297e-09 -5.37711722e-09 4.47053488e-09] [ 5.74767297e-09 5.37711722e-09 -4.47053488e-09] [ 1.78288362e-09 -7.66618941e-09 -4.47053488e-09] [-7.53055659e-09 2.28907220e-09 -4.47053488e-09] [-2.41007557e-09 -3.32422471e-09 1.70441279e-09] [ 4.08390083e-09 -4.25074313e-10 1.70441279e-09] [-1.67382526e-09 3.74929902e-09 1.70441279e-09] [-1.67382526e-09 -3.74929902e-09 -1.70441279e-09] [-2.41007557e-09 3.32422471e-09 -1.70441279e-09] [ 4.08390083e-09 4.25074313e-10 -1.70441279e-09] [ 2.41007557e-09 3.32422471e-09 -1.70441279e-09] [-4.08390083e-09 4.25074313e-10 -1.70441279e-09] [ 1.67382526e-09 -3.74929902e-09 -1.70441279e-09] [ 1.67382526e-09 3.74929902e-09 1.70441279e-09] [ 2.41007557e-09 -3.32422471e-09 1.70441279e-09] [-4.08390083e-09 -4.25074313e-10 1.70441279e-09] [ 1.03568373e-09 -3.35230548e-10 2.52582102e-09] [-2.27523692e-10 1.06454369e-09 2.52582102e-09] [-8.08160034e-10 -7.29313143e-10 2.52582102e-09] [-8.08160034e-10 7.29313143e-10 -2.52582102e-09] [ 1.03568373e-09 3.35230548e-10 -2.52582102e-09] [-2.27523692e-10 -1.06454369e-09 -2.52582102e-09] [-1.03568373e-09 3.35230548e-10 -2.52582102e-09] [ 2.27523692e-10 -1.06454369e-09 -2.52582102e-09] [ 8.08160034e-10 7.29313143e-10 -2.52582102e-09] [ 8.08160034e-10 -7.29313143e-10 2.52582102e-09] [-1.03568373e-09 -3.35230548e-10 2.52582102e-09] [ 2.27523692e-10 1.06454369e-09 2.52582102e-09]] stress = [-2.20923633e-11 -2.20923633e-11 2.91546795e-11 1.89642096e-33 6.56939493e-33 2.85011410e-27] energy per atom = -4.457897553978446 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0