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: MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 ==== 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 14:41:21 -252.737130 0.931123 BFGS: 1 14:41:21 -252.889611 0.657965 BFGS: 2 14:41:21 -253.087618 0.375538 BFGS: 3 14:41:21 -253.110841 0.370258 BFGS: 4 14:41:21 -253.156066 0.353299 BFGS: 5 14:41:21 -253.176558 0.340648 BFGS: 6 14:41:21 -253.195483 0.325244 BFGS: 7 14:41:21 -253.214898 0.305800 BFGS: 8 14:41:21 -253.238373 0.277097 BFGS: 9 14:41:21 -253.262550 0.244440 BFGS: 10 14:41:21 -253.286417 0.213732 BFGS: 11 14:41:21 -253.309094 0.193012 BFGS: 12 14:41:21 -253.328710 0.155889 BFGS: 13 14:41:21 -253.344636 0.139874 BFGS: 14 14:41:22 -253.358758 0.163056 BFGS: 15 14:41:22 -253.373797 0.188907 BFGS: 16 14:41:22 -253.390305 0.181485 BFGS: 17 14:41:22 -253.404620 0.124828 BFGS: 18 14:41:22 -253.410081 0.080976 BFGS: 19 14:41:22 -253.413945 0.078588 BFGS: 20 14:41:22 -253.417167 0.086523 BFGS: 21 14:41:22 -253.421080 0.079053 BFGS: 22 14:41:22 -253.423725 0.067408 BFGS: 23 14:41:22 -253.424806 0.058220 BFGS: 24 14:41:22 -253.425149 0.059261 BFGS: 25 14:41:23 -253.425365 0.059065 BFGS: 26 14:41:23 -253.425573 0.057731 BFGS: 27 14:41:23 -253.425814 0.055286 BFGS: 28 14:41:23 -253.426168 0.051322 BFGS: 29 14:41:23 -253.426745 0.045066 BFGS: 30 14:41:23 -253.427617 0.054795 BFGS: 31 14:41:23 -253.428692 0.082483 BFGS: 32 14:41:23 -253.429737 0.082894 BFGS: 33 14:41:23 -253.430590 0.055546 BFGS: 34 14:41:23 -253.431210 0.029752 BFGS: 35 14:41:24 -253.431583 0.029699 BFGS: 36 14:41:24 -253.431760 0.021484 BFGS: 37 14:41:24 -253.431847 0.014321 BFGS: 38 14:41:24 -253.431920 0.013969 BFGS: 39 14:41:24 -253.432004 0.019003 BFGS: 40 14:41:24 -253.432083 0.020879 BFGS: 41 14:41:24 -253.432135 0.014431 BFGS: 42 14:41:24 -253.432160 0.006114 BFGS: 43 14:41:24 -253.432173 0.005947 BFGS: 44 14:41:24 -253.432181 0.004432 BFGS: 45 14:41:24 -253.432184 0.001744 BFGS: 46 14:41:24 -253.432185 0.000725 BFGS: 47 14:41:24 -253.432185 0.000552 BFGS: 48 14:41:24 -253.432185 0.000362 BFGS: 49 14:41:24 -253.432186 0.000138 BFGS: 50 14:41:24 -253.432186 0.000215 BFGS: 51 14:41:24 -253.432186 0.000207 BFGS: 52 14:41:25 -253.432186 0.000118 BFGS: 53 14:41:25 -253.432186 0.000038 BFGS: 54 14:41:25 -253.432186 0.000028 BFGS: 55 14:41:25 -253.432186 0.000024 BFGS: 56 14:41:25 -253.432186 0.000011 BFGS: 57 14:41:25 -253.432186 0.000005 BFGS: 58 14:41:25 -253.432186 0.000002 BFGS: 59 14:41:25 -253.432186 0.000001 BFGS: 60 14:41:25 -253.432186 0.000001 BFGS: 61 14:41:25 -253.432186 0.000000 BFGS: 62 14:41:25 -253.432186 0.000000 BFGS: 63 14:41:25 -253.432186 0.000000 BFGS: 64 14:41:25 -253.432186 0.000000 BFGS: 65 14:41:25 -253.432186 0.000000 BFGS: 66 14:41:25 -253.432186 0.000000 BFGS: 67 14:41:25 -253.432186 0.000000 BFGS: 68 14:41:25 -253.432186 0.000000 BFGS: 69 14:41:25 -253.432186 0.000000 BFGS: 70 14:41:26 -253.432186 0.000000 BFGS: 71 14:41:26 -253.432186 0.000000 BFGS: 72 14:41:26 -253.432186 0.000000 BFGS: 73 14:41:26 -253.432186 0.000000 BFGS: 74 14:41:26 -253.432186 0.000000 BFGS: 75 14:41:26 -253.432186 0.000000 Minimization converged after 75 steps. Maximum force component: 7.873177008124756e-09 eV/Angstrom Maximum stress component: 1.0775932663026269e-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 4.28074025e-01] [6.66666663e-01 3.33333337e-01 5.71925975e-01] [3.33333330e-01 6.66666670e-01 5.71475594e-01] [6.66666663e-01 3.33333337e-01 4.28524406e-01] [1.32710211e-01 8.67289789e-01 4.99882201e-01] [1.32710211e-01 2.65420433e-01 4.99882201e-01] [7.34579567e-01 8.67289789e-01 4.99882201e-01] [8.67289782e-01 1.32710218e-01 5.00117799e-01] [2.65420426e-01 1.32710218e-01 5.00117799e-01] [8.67289782e-01 7.34579574e-01 5.00117799e-01] [2.08336884e-01 7.91663116e-01 6.21271994e-01] [2.08336884e-01 4.16673777e-01 6.21271994e-01] [5.83326223e-01 7.91663116e-01 6.21271994e-01] [7.91663110e-01 2.08336890e-01 3.78728006e-01] [4.16673771e-01 2.08336890e-01 3.78728006e-01] [7.91663110e-01 5.83326229e-01 3.78728006e-01] [2.08152440e-01 7.91847560e-01 3.78349688e-01] [2.08152440e-01 4.16304890e-01 3.78349688e-01] [5.83695110e-01 7.91847560e-01 3.78349688e-01] [7.91847554e-01 2.08152446e-01 6.21650312e-01] [4.16304883e-01 2.08152446e-01 6.21650312e-01] [7.91847554e-01 5.83695117e-01 6.21650312e-01] [6.19214255e-01 9.99773051e-01 2.95531174e-01] [2.26949057e-04 6.19441214e-01 2.95531174e-01] [3.80558786e-01 3.80785745e-01 2.95531174e-01] [9.99773044e-01 6.19214261e-01 7.04468826e-01] [6.19441207e-01 2.26955723e-04 7.04468826e-01] [3.80785739e-01 3.80558793e-01 7.04468826e-01] [3.80785739e-01 2.26955723e-04 7.04468826e-01] [9.99773044e-01 3.80558793e-01 7.04468826e-01] [6.19441207e-01 6.19214261e-01 7.04468826e-01] [2.26949057e-04 3.80785745e-01 2.95531174e-01] [3.80558786e-01 9.99773051e-01 2.95531174e-01] [6.19214255e-01 6.19441214e-01 2.95531174e-01] [7.54192848e-01 7.49092373e-01 1.74245699e-01] [2.50907627e-01 5.10048457e-03 1.74245699e-01] [9.94899515e-01 2.45807152e-01 1.74245699e-01] [7.49092366e-01 7.54192854e-01 8.25754301e-01] [5.10047791e-03 2.50907634e-01 8.25754301e-01] [2.45807146e-01 9.94899522e-01 8.25754301e-01] [2.45807146e-01 2.50907634e-01 8.25754301e-01] [7.49092366e-01 9.94899522e-01 8.25754301e-01] [5.10047791e-03 7.54192854e-01 8.25754301e-01] [2.50907627e-01 2.45807152e-01 1.74245699e-01] [9.94899515e-01 7.49092373e-01 1.74245699e-01] [7.54192848e-01 5.10048457e-03 1.74245699e-01] [5.80733933e-01 9.12737608e-01 5.75815434e-02] [8.72623918e-02 6.67996335e-01 5.75815434e-02] [3.32003665e-01 4.19266067e-01 5.75815434e-02] [9.12737602e-01 5.80733939e-01 9.42418457e-01] [6.67996328e-01 8.72623985e-02 9.42418457e-01] [4.19266061e-01 3.32003672e-01 9.42418457e-01] [4.19266061e-01 8.72623985e-02 9.42418457e-01] [9.12737602e-01 3.32003672e-01 9.42418457e-01] [6.67996328e-01 5.80733939e-01 9.42418457e-01] [8.72623918e-02 4.19266067e-01 5.75815434e-02] [3.32003665e-01 9.12737608e-01 5.75815434e-02] [5.80733933e-01 6.67996335e-01 5.75815434e-02]] cellpar = Cell([[9.883982739322628, 1.3227407232503664e-17, 2.5277565789880626e-37], [-4.941991369661314, 8.5597801428203, 7.795839299309706e-38], [-1.579561487808592e-36, -2.7735499332193374e-36, 16.08230059755631]]) forces = [[-4.87317973e-31 -2.29481537e-46 1.32685651e-09] [ 3.24878649e-31 -5.62706326e-31 -1.32685651e-09] [ 1.38073426e-30 -4.22029744e-31 7.45478795e-09] [ 1.94927189e-30 1.28825969e-45 -7.45478795e-09] [ 7.11870621e-10 -4.10998695e-10 -4.93665375e-10] [ 1.77186994e-26 8.21997389e-10 -4.93665375e-10] [-7.11870621e-10 -4.10998695e-10 -4.93665375e-10] [-7.11870621e-10 4.10998695e-10 4.93665375e-10] [ 7.11870621e-10 4.10998695e-10 4.93665375e-10] [-1.77186994e-26 -8.21997389e-10 4.93665375e-10] [-2.75340766e-10 1.58968065e-10 8.90220656e-10] [ 1.38141321e-27 -3.17936131e-10 8.90220656e-10] [ 2.75340766e-10 1.58968065e-10 8.90220656e-10] [ 2.75340766e-10 -1.58968065e-10 -8.90220656e-10] [-2.75340766e-10 -1.58968065e-10 -8.90220656e-10] [-1.38141321e-27 3.17936131e-10 -8.90220656e-10] [-6.81837130e-09 3.93658850e-09 -2.27136554e-09] [ 9.26793037e-25 -7.87317701e-09 -2.27136554e-09] [ 6.81837130e-09 3.93658850e-09 -2.27136554e-09] [ 6.81837130e-09 -3.93658850e-09 2.27136554e-09] [-6.81837130e-09 -3.93658850e-09 2.27136554e-09] [-9.26793037e-25 7.87317701e-09 2.27136554e-09] [ 4.03003795e-10 1.04566823e-09 5.14371564e-10] [-1.10707715e-09 -1.73822591e-10 5.14371564e-10] [ 7.04073354e-10 -8.71845639e-10 5.14371564e-10] [ 7.04073354e-10 8.71845639e-10 -5.14371564e-10] [ 4.03003795e-10 -1.04566823e-09 -5.14371564e-10] [-1.10707715e-09 1.73822591e-10 -5.14371564e-10] [-4.03003795e-10 -1.04566823e-09 -5.14371564e-10] [ 1.10707715e-09 1.73822591e-10 -5.14371564e-10] [-7.04073354e-10 8.71845639e-10 -5.14371564e-10] [-7.04073354e-10 -8.71845639e-10 5.14371564e-10] [-4.03003795e-10 1.04566823e-09 5.14371564e-10] [ 1.10707715e-09 -1.73822591e-10 5.14371564e-10] [-3.53175561e-11 -3.43652205e-10 8.35412165e-10] [ 3.15270318e-10 1.41240202e-10 8.35412165e-10] [-2.79952762e-10 2.02412003e-10 8.35412165e-10] [-2.79952762e-10 -2.02412003e-10 -8.35412165e-10] [-3.53175561e-11 3.43652205e-10 -8.35412165e-10] [ 3.15270318e-10 -1.41240202e-10 -8.35412165e-10] [ 3.53175561e-11 3.43652205e-10 -8.35412165e-10] [-3.15270318e-10 -1.41240202e-10 -8.35412165e-10] [ 2.79952762e-10 -2.02412003e-10 -8.35412165e-10] [ 2.79952762e-10 2.02412003e-10 8.35412165e-10] [ 3.53175561e-11 -3.43652205e-10 8.35412165e-10] [-3.15270318e-10 1.41240202e-10 8.35412165e-10] [ 2.32758324e-10 -6.46932327e-10 5.51627281e-10] [ 4.43880668e-10 5.25040785e-10 5.51627281e-10] [-6.76638992e-10 1.21891542e-10 5.51627281e-10] [-6.76638992e-10 -1.21891542e-10 -5.51627281e-10] [ 2.32758324e-10 6.46932327e-10 -5.51627281e-10] [ 4.43880668e-10 -5.25040785e-10 -5.51627281e-10] [-2.32758324e-10 6.46932327e-10 -5.51627281e-10] [-4.43880668e-10 -5.25040785e-10 -5.51627281e-10] [ 6.76638992e-10 -1.21891542e-10 -5.51627281e-10] [ 6.76638992e-10 1.21891542e-10 5.51627281e-10] [-2.32758324e-10 -6.46932327e-10 5.51627281e-10] [-4.43880668e-10 5.25040785e-10 5.51627281e-10]] stress = [-1.07759327e-11 -1.07759327e-11 5.21927454e-12 3.19203044e-48 6.00824852e-49 -2.32569509e-27] energy per atom = -4.369520440545586 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0