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 14:42:51 -258.393046 0.458301 BFGS: 1 14:42:51 -258.429985 0.316622 BFGS: 2 14:42:51 -258.469115 0.197508 BFGS: 3 14:42:51 -258.471442 0.195521 BFGS: 4 14:42:51 -258.488802 0.169752 BFGS: 5 14:42:51 -258.494685 0.158165 BFGS: 6 14:42:51 -258.507975 0.128518 BFGS: 7 14:42:51 -258.515834 0.105677 BFGS: 8 14:42:51 -258.520956 0.092582 BFGS: 9 14:42:51 -258.527745 0.112867 BFGS: 10 14:42:52 -258.535392 0.126709 BFGS: 11 14:42:52 -258.542297 0.097481 BFGS: 12 14:42:52 -258.546196 0.065508 BFGS: 13 14:42:52 -258.548350 0.058865 BFGS: 14 14:42:52 -258.550076 0.056471 BFGS: 15 14:42:52 -258.551479 0.050338 BFGS: 16 14:42:52 -258.552457 0.047518 BFGS: 17 14:42:52 -258.553371 0.048821 BFGS: 18 14:42:52 -258.554438 0.047425 BFGS: 19 14:42:52 -258.555359 0.033327 BFGS: 20 14:42:53 -258.555764 0.023951 BFGS: 21 14:42:53 -258.555857 0.023544 BFGS: 22 14:42:53 -258.555897 0.023513 BFGS: 23 14:42:53 -258.555951 0.023384 BFGS: 24 14:42:53 -258.556008 0.023048 BFGS: 25 14:42:53 -258.556061 0.022553 BFGS: 26 14:42:53 -258.556117 0.021964 BFGS: 27 14:42:53 -258.556208 0.021030 BFGS: 28 14:42:53 -258.556379 0.019313 BFGS: 29 14:42:53 -258.556665 0.023819 BFGS: 30 14:42:53 -258.557022 0.027885 BFGS: 31 14:42:53 -258.557314 0.022908 BFGS: 32 14:42:54 -258.557484 0.012629 BFGS: 33 14:42:54 -258.557587 0.011279 BFGS: 34 14:42:54 -258.557671 0.013048 BFGS: 35 14:42:54 -258.557745 0.011729 BFGS: 36 14:42:54 -258.557807 0.010800 BFGS: 37 14:42:54 -258.557868 0.015571 BFGS: 38 14:42:54 -258.557932 0.020535 BFGS: 39 14:42:55 -258.557989 0.019473 BFGS: 40 14:42:55 -258.558024 0.012683 BFGS: 41 14:42:55 -258.558040 0.005600 BFGS: 42 14:42:56 -258.558047 0.004825 BFGS: 43 14:42:56 -258.558051 0.004087 BFGS: 44 14:42:56 -258.558055 0.002355 BFGS: 45 14:42:56 -258.558057 0.001667 BFGS: 46 14:42:56 -258.558058 0.001231 BFGS: 47 14:42:56 -258.558058 0.000670 BFGS: 48 14:42:57 -258.558058 0.000256 BFGS: 49 14:42:57 -258.558058 0.000154 BFGS: 50 14:42:57 -258.558058 0.000115 BFGS: 51 14:42:57 -258.558058 0.000058 BFGS: 52 14:42:57 -258.558058 0.000022 BFGS: 53 14:42:57 -258.558058 0.000013 BFGS: 54 14:42:58 -258.558058 0.000010 BFGS: 55 14:42:58 -258.558058 0.000005 BFGS: 56 14:42:58 -258.558058 0.000002 BFGS: 57 14:42:58 -258.558058 0.000001 BFGS: 58 14:42:58 -258.558058 0.000000 BFGS: 59 14:42:58 -258.558058 0.000000 BFGS: 60 14:42:58 -258.558058 0.000000 BFGS: 61 14:42:58 -258.558058 0.000000 BFGS: 62 14:42:58 -258.558058 0.000000 BFGS: 63 14:42:59 -258.558058 0.000000 BFGS: 64 14:42:59 -258.558058 0.000000 BFGS: 65 14:42:59 -258.558058 0.000000 BFGS: 66 14:42:59 -258.558058 0.000000 BFGS: 67 14:42:59 -258.558058 0.000000 BFGS: 68 14:42:59 -258.558058 0.000000 BFGS: 69 14:42:59 -258.558058 0.000000 Minimization converged after 69 steps. Maximum force component: 8.157904296535179e-09 eV/Angstrom Maximum stress component: 2.915465634149536e-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([[9.943710277869489, -3.510261068721906e-18, 2.671807482156885e-37], [-4.971855138934744, 8.611505708507385, 2.5517253271383747e-37], [-2.7294855245940076e-36, -2.2366480843858405e-37, 16.10146296348169]]) forces = [[-1.96105107e-30 1.13221336e-30 -2.82497268e-09] [ 2.61473476e-30 -1.13221336e-30 2.82497268e-09] [ 1.63420923e-31 -5.66106682e-31 -8.15790430e-09] [-6.53683691e-31 -1.13090379e-46 8.15790430e-09] [-4.69292663e-09 2.70946246e-09 -6.52200098e-09] [ 5.94565171e-25 -5.41892491e-09 -6.52200098e-09] [ 4.69292663e-09 2.70946246e-09 -6.52200098e-09] [ 4.69292663e-09 -2.70946246e-09 6.52200098e-09] [-4.69292663e-09 -2.70946246e-09 6.52200098e-09] [ 3.33102908e-25 5.41892491e-09 6.52200098e-09] [-9.09998091e-10 5.25387643e-10 -7.89172472e-11] [ 8.75848859e-26 -1.05077529e-09 -7.89172472e-11] [ 9.09998091e-10 5.25387643e-10 -7.89172472e-11] [ 9.09998091e-10 -5.25387643e-10 7.89172472e-11] [-9.09998091e-10 -5.25387643e-10 7.89172472e-11] [-8.75848859e-26 1.05077529e-09 7.89172472e-11] [ 8.10974919e-10 -4.68216588e-10 9.66135098e-10] [-9.95346782e-27 9.36433175e-10 9.66135098e-10] [-8.10974919e-10 -4.68216588e-10 9.66135098e-10] [-8.10974919e-10 4.68216588e-10 -9.66135098e-10] [ 8.10974919e-10 4.68216588e-10 -9.66135098e-10] [-2.91843872e-26 -9.36433175e-10 -9.66135098e-10] [-1.78289309e-09 -7.66620051e-09 -4.47056683e-09] [ 7.53057094e-09 2.28906954e-09 -4.47056683e-09] [-5.74767784e-09 5.37713096e-09 -4.47056683e-09] [-5.74767784e-09 -5.37713096e-09 4.47056683e-09] [-1.78289309e-09 7.66620051e-09 4.47056683e-09] [ 7.53057094e-09 -2.28906954e-09 4.47056683e-09] [ 1.78289309e-09 7.66620051e-09 4.47056683e-09] [-7.53057094e-09 -2.28906954e-09 4.47056683e-09] [ 5.74767784e-09 -5.37713096e-09 4.47056683e-09] [ 5.74767784e-09 5.37713096e-09 -4.47056683e-09] [ 1.78289309e-09 -7.66620051e-09 -4.47056683e-09] [-7.53057094e-09 2.28906954e-09 -4.47056683e-09] [-2.41008351e-09 -3.32424577e-09 1.70440884e-09] [ 4.08392304e-09 -4.25070663e-10 1.70440884e-09] [-1.67383953e-09 3.74931643e-09 1.70440884e-09] [-1.67383953e-09 -3.74931643e-09 -1.70440884e-09] [-2.41008351e-09 3.32424577e-09 -1.70440884e-09] [ 4.08392304e-09 4.25070663e-10 -1.70440884e-09] [ 2.41008351e-09 3.32424577e-09 -1.70440884e-09] [-4.08392304e-09 4.25070663e-10 -1.70440884e-09] [ 1.67383953e-09 -3.74931643e-09 -1.70440884e-09] [ 1.67383953e-09 3.74931643e-09 1.70440884e-09] [ 2.41008351e-09 -3.32424577e-09 1.70440884e-09] [-4.08392304e-09 -4.25070663e-10 1.70440884e-09] [ 1.03569232e-09 -3.35236182e-10 2.52585498e-09] [-2.27523110e-10 1.06455395e-09 2.52585498e-09] [-8.08169209e-10 -7.29317768e-10 2.52585498e-09] [-8.08169209e-10 7.29317768e-10 -2.52585498e-09] [ 1.03569232e-09 3.35236182e-10 -2.52585498e-09] [-2.27523110e-10 -1.06455395e-09 -2.52585498e-09] [-1.03569232e-09 3.35236182e-10 -2.52585498e-09] [ 2.27523110e-10 -1.06455395e-09 -2.52585498e-09] [ 8.08169209e-10 7.29317768e-10 -2.52585498e-09] [ 8.08169209e-10 -7.29317768e-10 2.52585498e-09] [-1.03569232e-09 -3.35236182e-10 2.52585498e-09] [ 2.27523110e-10 1.06455395e-09 2.52585498e-09]] stress = [-2.20924471e-11 -2.20924471e-11 2.91546563e-11 8.80943248e-47 2.65138259e-47 1.03479385e-26] energy per atom = -4.457897553978444 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0