element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 15:38:22 -311.270996 0.5673 BFGS: 1 15:38:22 -311.376460 0.2536 BFGS: 2 15:38:22 -311.416601 0.1841 BFGS: 3 15:38:22 -311.428873 0.1793 BFGS: 4 15:38:22 -311.443060 0.1701 BFGS: 5 15:38:22 -311.446975 0.1664 BFGS: 6 15:38:22 -311.451845 0.1604 BFGS: 7 15:38:22 -311.457576 0.1517 BFGS: 8 15:38:22 -311.466022 0.1363 BFGS: 9 15:38:22 -311.473878 0.1198 BFGS: 10 15:38:22 -311.480470 0.1058 BFGS: 11 15:38:22 -311.487287 0.0925 BFGS: 12 15:38:22 -311.497454 0.1236 BFGS: 13 15:38:22 -311.508723 0.1353 BFGS: 14 15:38:22 -311.518458 0.1034 BFGS: 15 15:38:22 -311.522901 0.0487 BFGS: 16 15:38:23 -311.523895 0.0361 BFGS: 17 15:38:23 -311.524526 0.0271 BFGS: 18 15:38:23 -311.524947 0.0178 BFGS: 19 15:38:23 -311.525190 0.0102 BFGS: 20 15:38:23 -311.525241 0.0067 BFGS: 21 15:38:23 -311.525248 0.0070 BFGS: 22 15:38:23 -311.525250 0.0070 BFGS: 23 15:38:23 -311.525253 0.0068 BFGS: 24 15:38:23 -311.525257 0.0065 BFGS: 25 15:38:23 -311.525267 0.0059 BFGS: 26 15:38:24 -311.525286 0.0086 BFGS: 27 15:38:24 -311.525319 0.0094 BFGS: 28 15:38:24 -311.525356 0.0074 BFGS: 29 15:38:24 -311.525378 0.0038 BFGS: 30 15:38:24 -311.525387 0.0029 BFGS: 31 15:38:24 -311.525391 0.0034 BFGS: 32 15:38:24 -311.525395 0.0025 BFGS: 33 15:38:24 -311.525396 0.0008 BFGS: 34 15:38:24 -311.525396 0.0001 BFGS: 35 15:38:24 -311.525396 0.0000 BFGS: 36 15:38:24 -311.525396 0.0000 BFGS: 37 15:38:24 -311.525396 0.0000 BFGS: 38 15:38:24 -311.525396 0.0000 BFGS: 39 15:38:24 -311.525396 0.0000 BFGS: 40 15:38:25 -311.525396 0.0000 Minimization converged after 40 steps. Maximum force component: 1.6922266307802726e-09 eV/Angstrom Maximum stress component: 1.4409670155886155e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 3.17897370e-01] [1.77581916e-36 0.00000000e+00 8.17897370e-01] [9.46603178e-36 6.26223269e-35 6.82102630e-01] [1.99714891e-35 0.00000000e+00 1.82102630e-01] [3.33333333e-01 6.66666667e-01 3.19313668e-01] [6.66666667e-01 3.33333333e-01 8.19313668e-01] [6.66666667e-01 3.33333333e-01 6.80686332e-01] [3.33333333e-01 6.66666667e-01 1.80686332e-01] [5.33612638e-01 6.72252770e-02 2.50000000e-01] [9.32774723e-01 4.66387362e-01 2.50000000e-01] [5.33612638e-01 4.66387362e-01 2.50000000e-01] [4.66387362e-01 9.32774723e-01 7.50000000e-01] [6.72252770e-02 5.33612638e-01 7.50000000e-01] [4.66387362e-01 5.33612638e-01 7.50000000e-01] [7.98124714e-01 5.96249427e-01 2.50000000e-01] [4.03750573e-01 2.01875286e-01 2.50000000e-01] [7.98124714e-01 2.01875286e-01 2.50000000e-01] [2.01875286e-01 4.03750573e-01 7.50000000e-01] [5.96249427e-01 7.98124714e-01 7.50000000e-01] [2.01875286e-01 7.98124714e-01 7.50000000e-01] [5.42490631e-01 8.49812627e-02 6.35475855e-01] [9.15018737e-01 4.57509369e-01 6.35475855e-01] [5.42490631e-01 4.57509369e-01 6.35475855e-01] [4.57509369e-01 9.15018737e-01 1.35475855e-01] [8.49812627e-02 5.42490631e-01 1.35475855e-01] [4.57509369e-01 5.42490631e-01 1.35475855e-01] [8.49812627e-02 5.42490631e-01 3.64524145e-01] [4.57509369e-01 9.15018737e-01 3.64524145e-01] [4.57509369e-01 5.42490631e-01 3.64524145e-01] [9.15018737e-01 4.57509369e-01 8.64524145e-01] [5.42490631e-01 8.49812627e-02 8.64524145e-01] [5.42490631e-01 4.57509369e-01 8.64524145e-01] [8.76971740e-01 7.53943479e-01 1.39401074e-01] [2.46056521e-01 1.23028260e-01 1.39401074e-01] [8.76971740e-01 1.23028260e-01 1.39401074e-01] [1.23028260e-01 2.46056521e-01 6.39401074e-01] [7.53943479e-01 8.76971740e-01 6.39401074e-01] [1.23028260e-01 8.76971740e-01 6.39401074e-01] [7.53943479e-01 8.76971740e-01 8.60598926e-01] [1.23028260e-01 2.46056521e-01 8.60598926e-01] [1.23028260e-01 8.76971740e-01 8.60598926e-01] [2.46056521e-01 1.23028260e-01 3.60598926e-01] [8.76971740e-01 7.53943479e-01 3.60598926e-01] [8.76971740e-01 1.23028260e-01 3.60598926e-01] [2.79128064e-01 9.50163147e-01 6.50128175e-02] [4.98368526e-02 3.28964917e-01 6.50128175e-02] [6.71035083e-01 7.20871936e-01 6.50128175e-02] [7.20871936e-01 4.98368526e-02 5.65012818e-01] [9.50163147e-01 6.71035083e-01 5.65012818e-01] [3.28964917e-01 2.79128064e-01 5.65012818e-01] [9.50163147e-01 2.79128064e-01 9.34987182e-01] [3.28964917e-01 4.98368526e-02 9.34987182e-01] [7.20871936e-01 6.71035083e-01 9.34987182e-01] [4.98368526e-02 7.20871936e-01 4.34987182e-01] [6.71035083e-01 9.50163147e-01 4.34987182e-01] [2.79128064e-01 3.28964917e-01 4.34987182e-01] [7.20871936e-01 4.98368526e-02 9.34987182e-01] [9.50163147e-01 6.71035083e-01 9.34987182e-01] [3.28964917e-01 2.79128064e-01 9.34987182e-01] [2.79128064e-01 9.50163147e-01 4.34987182e-01] [4.98368526e-02 3.28964917e-01 4.34987182e-01] [6.71035083e-01 7.20871936e-01 4.34987182e-01] [4.98368526e-02 7.20871936e-01 6.50128175e-02] [6.71035083e-01 9.50163147e-01 6.50128175e-02] [2.79128064e-01 3.28964917e-01 6.50128175e-02] [9.50163147e-01 2.79128064e-01 5.65012818e-01] [3.28964917e-01 4.98368526e-02 5.65012818e-01] [7.20871936e-01 6.71035083e-01 5.65012818e-01]] cellpar = Cell([[10.359632111550384, 1.3969073301649733e-18, -1.0164118189757264e-37], [-5.179816055775192, 8.971704582463646, 2.2007317557901953e-37], [-4.672843729521009e-37, 1.7354321385824539e-37, 16.966694310905414]]) forces = [[-6.81025730e-31 1.17957117e-30 8.14092210e-10] [ 1.36205146e-30 8.51057341e-48 8.14092210e-10] [ 6.81025730e-31 -1.17957117e-30 -8.14092210e-10] [-1.36205146e-30 -8.51057341e-48 -8.14092210e-10] [ 4.08615438e-30 -2.35914233e-30 -9.46936085e-10] [ 1.88346179e-30 -9.03109174e-31 -9.46936085e-10] [ 3.40512865e-31 1.76935675e-30 9.46936085e-10] [ 2.72410292e-30 -2.35914233e-30 9.46936085e-10] [-1.04169099e-25 1.20700536e-09 -5.57681743e-31] [-1.04529730e-09 -6.03502678e-10 5.57681743e-31] [ 1.04529730e-09 -6.03502678e-10 8.36522615e-31] [ 1.77069145e-25 -1.20700536e-09 2.78840872e-31] [ 1.04529730e-09 6.03502678e-10 -2.78840872e-31] [-1.04529730e-09 6.03502678e-10 2.16408682e-47] [-1.99981332e-26 9.72293765e-10 6.09964406e-32] [-8.42031100e-10 -4.86146883e-10 6.97102179e-32] [ 8.42031100e-10 -4.86146883e-10 -3.48551089e-32] [ 1.59845733e-25 -9.72293765e-10 -1.83424712e-47] [ 8.42031100e-10 4.86146883e-10 9.09838340e-49] [-8.42031100e-10 4.86146883e-10 1.74326328e-47] [ 3.01884653e-25 1.69222663e-09 -1.05511788e-09] [-1.46551125e-09 -8.46113315e-10 -1.05511788e-09] [ 1.46551125e-09 -8.46113315e-10 -1.05511788e-09] [-3.40944393e-26 -1.69222663e-09 -1.05511788e-09] [ 1.46551125e-09 8.46113315e-10 -1.05511788e-09] [-1.46551125e-09 8.46113315e-10 -1.05511788e-09] [ 1.46551125e-09 8.46113315e-10 1.05511788e-09] [-3.40944393e-26 -1.69222663e-09 1.05511788e-09] [-1.46551125e-09 8.46113315e-10 1.05511788e-09] [-1.46551125e-09 -8.46113315e-10 1.05511788e-09] [ 3.40944393e-26 1.69222663e-09 1.05511788e-09] [ 1.46551125e-09 -8.46113315e-10 1.05511788e-09] [-7.79079005e-26 -6.04249328e-10 -3.22323529e-10] [ 5.23295268e-10 3.02124664e-10 -3.22323529e-10] [-5.23295268e-10 3.02124664e-10 -3.22323529e-10] [ 7.79079005e-26 6.04249328e-10 -3.22323529e-10] [-5.23295268e-10 -3.02124664e-10 -3.22323529e-10] [ 5.23295268e-10 -3.02124664e-10 -3.22323529e-10] [-5.23295268e-10 -3.02124664e-10 3.22323529e-10] [ 7.79079005e-26 6.04249328e-10 3.22323529e-10] [ 5.23295268e-10 -3.02124664e-10 3.22323529e-10] [ 5.23295268e-10 3.02124664e-10 3.22323529e-10] [-1.09603471e-26 -6.04249328e-10 3.22323529e-10] [-5.23295268e-10 3.02124664e-10 3.22323529e-10] [ 3.00267537e-10 1.09793850e-09 -9.81958412e-11] [-1.10097640e-09 -2.88929933e-10 -9.81958412e-11] [ 8.00708860e-10 -8.09008563e-10 -9.81958412e-11] [-3.00267537e-10 -1.09793850e-09 -9.81958412e-11] [ 1.10097640e-09 2.88929933e-10 -9.81958412e-11] [-8.00708860e-10 8.09008563e-10 -9.81958412e-11] [ 8.00708860e-10 8.09008563e-10 9.81958412e-11] [ 3.00267537e-10 -1.09793850e-09 9.81958412e-11] [-1.10097640e-09 2.88929933e-10 9.81958412e-11] [-8.00708860e-10 -8.09008563e-10 9.81958412e-11] [-3.00267537e-10 1.09793850e-09 9.81958412e-11] [ 1.10097640e-09 -2.88929933e-10 9.81958412e-11] [-3.00267537e-10 -1.09793850e-09 9.81958412e-11] [ 1.10097640e-09 2.88929933e-10 9.81958412e-11] [-8.00708860e-10 8.09008563e-10 9.81958412e-11] [ 3.00267537e-10 1.09793850e-09 9.81958412e-11] [-1.10097640e-09 -2.88929933e-10 9.81958412e-11] [ 8.00708860e-10 -8.09008563e-10 9.81958412e-11] [-8.00708860e-10 -8.09008563e-10 -9.81958412e-11] [-3.00267537e-10 1.09793850e-09 -9.81958412e-11] [ 1.10097640e-09 -2.88929933e-10 -9.81958412e-11] [ 8.00708860e-10 8.09008563e-10 -9.81958412e-11] [ 3.00267537e-10 -1.09793850e-09 -9.81958412e-11] [-1.10097640e-09 2.88929933e-10 -9.81958412e-11]] stress = [-5.86112319e-12 -5.86112319e-12 1.44096702e-11 -1.29559195e-33 3.91660971e-48 3.51697516e-28] energy per atom = -4.581255826329961 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0