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 15:18:18 -252.737130 0.931123 BFGS: 1 15:18:18 -252.889611 0.657965 BFGS: 2 15:18:18 -253.087618 0.375538 BFGS: 3 15:18:18 -253.110841 0.370258 BFGS: 4 15:18:18 -253.156066 0.353299 BFGS: 5 15:18:18 -253.176558 0.340648 BFGS: 6 15:18:18 -253.195483 0.325244 BFGS: 7 15:18:18 -253.214898 0.305800 BFGS: 8 15:18:18 -253.238373 0.277097 BFGS: 9 15:18:18 -253.262550 0.244440 BFGS: 10 15:18:18 -253.286417 0.213732 BFGS: 11 15:18:18 -253.309094 0.193012 BFGS: 12 15:18:18 -253.328710 0.155889 BFGS: 13 15:18:19 -253.344636 0.139874 BFGS: 14 15:18:19 -253.358758 0.163056 BFGS: 15 15:18:19 -253.373797 0.188907 BFGS: 16 15:18:19 -253.390305 0.181485 BFGS: 17 15:18:19 -253.404620 0.124828 BFGS: 18 15:18:19 -253.410081 0.080976 BFGS: 19 15:18:19 -253.413945 0.078588 BFGS: 20 15:18:19 -253.417167 0.086523 BFGS: 21 15:18:19 -253.421080 0.079053 BFGS: 22 15:18:19 -253.423725 0.067408 BFGS: 23 15:18:19 -253.424806 0.058220 BFGS: 24 15:18:19 -253.425149 0.059261 BFGS: 25 15:18:19 -253.425365 0.059065 BFGS: 26 15:18:19 -253.425573 0.057731 BFGS: 27 15:18:19 -253.425814 0.055286 BFGS: 28 15:18:19 -253.426168 0.051322 BFGS: 29 15:18:19 -253.426745 0.045066 BFGS: 30 15:18:19 -253.427617 0.054795 BFGS: 31 15:18:19 -253.428692 0.082483 BFGS: 32 15:18:19 -253.429737 0.082894 BFGS: 33 15:18:19 -253.430590 0.055546 BFGS: 34 15:18:19 -253.431210 0.029752 BFGS: 35 15:18:19 -253.431583 0.029699 BFGS: 36 15:18:19 -253.431760 0.021484 BFGS: 37 15:18:19 -253.431847 0.014321 BFGS: 38 15:18:19 -253.431920 0.013969 BFGS: 39 15:18:19 -253.432004 0.019003 BFGS: 40 15:18:19 -253.432083 0.020879 BFGS: 41 15:18:19 -253.432135 0.014431 BFGS: 42 15:18:19 -253.432160 0.006114 BFGS: 43 15:18:19 -253.432173 0.005947 BFGS: 44 15:18:19 -253.432181 0.004432 BFGS: 45 15:18:19 -253.432184 0.001744 BFGS: 46 15:18:19 -253.432185 0.000725 BFGS: 47 15:18:19 -253.432185 0.000552 BFGS: 48 15:18:19 -253.432185 0.000362 BFGS: 49 15:18:19 -253.432186 0.000138 BFGS: 50 15:18:19 -253.432186 0.000215 BFGS: 51 15:18:19 -253.432186 0.000207 BFGS: 52 15:18:19 -253.432186 0.000118 BFGS: 53 15:18:19 -253.432186 0.000038 BFGS: 54 15:18:19 -253.432186 0.000028 BFGS: 55 15:18:19 -253.432186 0.000024 BFGS: 56 15:18:19 -253.432186 0.000011 BFGS: 57 15:18:19 -253.432186 0.000005 BFGS: 58 15:18:19 -253.432186 0.000002 BFGS: 59 15:18:19 -253.432186 0.000001 BFGS: 60 15:18:19 -253.432186 0.000001 BFGS: 61 15:18:19 -253.432186 0.000000 BFGS: 62 15:18:19 -253.432186 0.000000 BFGS: 63 15:18:19 -253.432186 0.000000 BFGS: 64 15:18:19 -253.432186 0.000000 BFGS: 65 15:18:19 -253.432186 0.000000 BFGS: 66 15:18:19 -253.432186 0.000000 BFGS: 67 15:18:19 -253.432186 0.000000 BFGS: 68 15:18:19 -253.432186 0.000000 BFGS: 69 15:18:19 -253.432186 0.000000 BFGS: 70 15:18:19 -253.432186 0.000000 BFGS: 71 15:18:19 -253.432186 0.000000 BFGS: 72 15:18:19 -253.432186 0.000000 BFGS: 73 15:18:19 -253.432186 0.000000 BFGS: 74 15:18:19 -253.432186 0.000000 BFGS: 75 15:18:19 -253.432186 0.000000 Minimization converged after 75 steps. Maximum force component: 7.873186509198394e-09 eV/Angstrom Maximum stress component: 1.0775503020676351e-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([[9.883982739322633, 1.7007046187109716e-17, 9.824355030151453e-37], [-4.9419913696613165, 8.559780142820301, -6.0951108492934175e-37], [-1.516880667565523e-36, -2.471328616244814e-37, 16.08230059755631]]) forces = [[ 1.07616052e-30 -5.62706326e-31 1.32685887e-09] [-1.62439324e-30 5.62706326e-31 -1.32685887e-09] [-8.12196622e-32 -1.14695592e-46 7.45478135e-09] [ 1.21829493e-31 -7.03382907e-32 -7.45478135e-09] [ 7.11834375e-10 -4.10977768e-10 -4.93651623e-10] [ 1.48225180e-25 8.21955536e-10 -4.93651623e-10] [-7.11834375e-10 -4.10977768e-10 -4.93651623e-10] [-7.11834375e-10 4.10977768e-10 4.93651623e-10] [ 7.11834375e-10 4.10977768e-10 4.93651623e-10] [-1.48225180e-25 -8.21955536e-10 4.93651623e-10] [-2.75355286e-10 1.58976449e-10 8.90217233e-10] [-3.56943998e-26 -3.17952898e-10 8.90217233e-10] [ 2.75355286e-10 1.58976449e-10 8.90217233e-10] [ 2.75355286e-10 -1.58976449e-10 -8.90217233e-10] [-2.75355286e-10 -1.58976449e-10 -8.90217233e-10] [ 9.84500562e-27 3.17952898e-10 -8.90217233e-10] [-6.81837953e-09 3.93659325e-09 -2.27138464e-09] [ 1.59480649e-25 -7.87318651e-09 -2.27138464e-09] [ 6.81837953e-09 3.93659325e-09 -2.27138464e-09] [ 6.81837953e-09 -3.93659325e-09 2.27138464e-09] [-6.81837953e-09 -3.93659325e-09 2.27138464e-09] [-6.70470580e-25 7.87318651e-09 2.27138464e-09] [ 4.03009723e-10 1.04565180e-09 5.14369098e-10] [-1.10706589e-09 -1.73809244e-10 5.14369098e-10] [ 7.04056165e-10 -8.71842561e-10 5.14369098e-10] [ 7.04056165e-10 8.71842561e-10 -5.14369098e-10] [ 4.03009723e-10 -1.04565180e-09 -5.14369098e-10] [-1.10706589e-09 1.73809244e-10 -5.14369098e-10] [-4.03009723e-10 -1.04565180e-09 -5.14369098e-10] [ 1.10706589e-09 1.73809244e-10 -5.14369098e-10] [-7.04056165e-10 8.71842561e-10 -5.14369098e-10] [-7.04056165e-10 -8.71842561e-10 5.14369098e-10] [-4.03009723e-10 1.04565180e-09 5.14369098e-10] [ 1.10706589e-09 -1.73809244e-10 5.14369098e-10] [-3.52772873e-11 -3.43657435e-10 8.35424100e-10] [ 3.15254712e-10 1.41277690e-10 8.35424100e-10] [-2.79977425e-10 2.02379744e-10 8.35424100e-10] [-2.79977425e-10 -2.02379744e-10 -8.35424100e-10] [-3.52772873e-11 3.43657435e-10 -8.35424100e-10] [ 3.15254712e-10 -1.41277690e-10 -8.35424100e-10] [ 3.52772873e-11 3.43657435e-10 -8.35424100e-10] [-3.15254712e-10 -1.41277690e-10 -8.35424100e-10] [ 2.79977425e-10 -2.02379744e-10 -8.35424100e-10] [ 2.79977425e-10 2.02379744e-10 8.35424100e-10] [ 3.52772873e-11 -3.43657435e-10 8.35424100e-10] [-3.15254712e-10 1.41277690e-10 8.35424100e-10] [ 2.32755155e-10 -6.46926136e-10 5.51618862e-10] [ 4.43876891e-10 5.25034945e-10 5.51618862e-10] [-6.76632046e-10 1.21891191e-10 5.51618862e-10] [-6.76632046e-10 -1.21891191e-10 -5.51618862e-10] [ 2.32755155e-10 6.46926136e-10 -5.51618862e-10] [ 4.43876891e-10 -5.25034945e-10 -5.51618862e-10] [-2.32755155e-10 6.46926136e-10 -5.51618862e-10] [-4.43876891e-10 -5.25034945e-10 -5.51618862e-10] [ 6.76632046e-10 -1.21891191e-10 -5.51618862e-10] [ 6.76632046e-10 1.21891191e-10 5.51618862e-10] [-2.32755155e-10 -6.46926136e-10 5.51618862e-10] [-4.43876891e-10 5.25034945e-10 5.51618862e-10]] stress = [-1.07755030e-11 -1.07755030e-11 5.21938486e-12 -1.91015405e-33 -3.30848386e-33 1.71827881e-27] energy per atom = -4.369520440545585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0