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_MEAM_Wagner_2007_SiC__SM_264944083668_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 15:43:01 -255.712553 0.744412 BFGS: 1 15:43:02 -255.848420 0.346927 BFGS: 2 15:43:02 -255.914279 0.297660 BFGS: 3 15:43:04 -255.982938 0.328344 BFGS: 4 15:43:04 -256.113510 0.481561 BFGS: 5 15:43:05 -256.207503 0.402086 BFGS: 6 15:43:06 -256.256307 0.241531 BFGS: 7 15:43:06 -256.273128 0.249399 BFGS: 8 15:43:07 -256.281939 0.248591 BFGS: 9 15:43:08 -256.291923 0.239425 BFGS: 10 15:43:08 -256.302044 0.221522 BFGS: 11 15:43:09 -256.313312 0.195766 BFGS: 12 15:43:10 -256.328849 0.160673 BFGS: 13 15:43:10 -256.345963 0.179811 BFGS: 14 15:43:11 -256.363544 0.179812 BFGS: 15 15:43:12 -256.380301 0.159052 BFGS: 16 15:43:12 -256.394319 0.120029 BFGS: 17 15:43:13 -256.403008 0.061288 BFGS: 18 15:43:14 -256.404765 0.052612 BFGS: 19 15:43:15 -256.406287 0.039489 BFGS: 20 15:43:15 -256.406959 0.034174 BFGS: 21 15:43:16 -256.407458 0.023818 BFGS: 22 15:43:16 -256.407645 0.013498 BFGS: 23 15:43:17 -256.407703 0.010726 BFGS: 24 15:43:18 -256.407721 0.010117 BFGS: 25 15:43:18 -256.407736 0.010141 BFGS: 26 15:43:19 -256.407751 0.010499 BFGS: 27 15:43:20 -256.407768 0.010925 BFGS: 28 15:43:20 -256.407793 0.011126 BFGS: 29 15:43:21 -256.407824 0.010763 BFGS: 30 15:43:22 -256.407854 0.009733 BFGS: 31 15:43:23 -256.407875 0.008602 BFGS: 32 15:43:23 -256.407887 0.007876 BFGS: 33 15:43:24 -256.407902 0.007317 BFGS: 34 15:43:24 -256.407931 0.007679 BFGS: 35 15:43:26 -256.407986 0.012896 BFGS: 36 15:43:27 -256.408070 0.015557 BFGS: 37 15:43:27 -256.408148 0.011350 BFGS: 38 15:43:28 -256.408181 0.003774 BFGS: 39 15:43:28 -256.408187 0.001746 BFGS: 40 15:43:28 -256.408188 0.001603 BFGS: 41 15:43:29 -256.408189 0.001034 BFGS: 42 15:43:29 -256.408190 0.000675 BFGS: 43 15:43:30 -256.408190 0.000500 BFGS: 44 15:43:30 -256.408190 0.000317 BFGS: 45 15:43:31 -256.408190 0.000167 BFGS: 46 15:43:31 -256.408190 0.000051 BFGS: 47 15:43:32 -256.408190 0.000008 BFGS: 48 15:43:32 -256.408190 0.000001 BFGS: 49 15:43:33 -256.408190 0.000001 BFGS: 50 15:43:33 -256.408190 0.000000 BFGS: 51 15:43:34 -256.408190 0.000000 BFGS: 52 15:43:34 -256.408190 0.000000 BFGS: 53 15:43:35 -256.408190 0.000000 BFGS: 54 15:43:35 -256.408190 0.000000 Minimization converged after 54 steps. Maximum force component: 5.3828406852974145e-09 eV/Angstrom Maximum stress component: 3.605915674157507e-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 4.28837397e-01] [6.66666663e-01 3.33333337e-01 5.71162603e-01] [3.33333330e-01 6.66666670e-01 5.71229480e-01] [6.66666663e-01 3.33333337e-01 4.28770520e-01] [1.33322757e-01 8.66677243e-01 5.00017671e-01] [1.33322757e-01 2.66645523e-01 5.00017671e-01] [7.33354477e-01 8.66677243e-01 5.00017671e-01] [8.66677237e-01 1.33322763e-01 4.99982329e-01] [2.66645517e-01 1.33322763e-01 4.99982329e-01] [8.66677237e-01 7.33354483e-01 4.99982329e-01] [2.08916410e-01 7.91083590e-01 6.18904884e-01] [2.08916410e-01 4.17832830e-01 6.18904884e-01] [5.82167170e-01 7.91083590e-01 6.18904884e-01] [7.91083583e-01 2.08916417e-01 3.81095116e-01] [4.17832823e-01 2.08916417e-01 3.81095116e-01] [7.91083583e-01 5.82167177e-01 3.81095116e-01] [2.08928738e-01 7.91071262e-01 3.81150771e-01] [2.08928738e-01 4.17857486e-01 3.81150771e-01] [5.82142514e-01 7.91071262e-01 3.81150771e-01] [7.91071256e-01 2.08928744e-01 6.18849229e-01] [4.17857479e-01 2.08928744e-01 6.18849229e-01] [7.91071256e-01 5.82142521e-01 6.18849229e-01] [6.19186174e-01 9.99926732e-01 3.00987630e-01] [7.32680211e-05 6.19259452e-01 3.00987630e-01] [3.80740548e-01 3.80813826e-01 3.00987630e-01] [9.99926725e-01 6.19186180e-01 6.99012370e-01] [6.19259445e-01 7.32746878e-05 6.99012370e-01] [3.80813820e-01 3.80740555e-01 6.99012370e-01] [3.80813820e-01 7.32746878e-05 6.99012370e-01] [9.99926725e-01 3.80740555e-01 6.99012370e-01] [6.19259445e-01 6.19186180e-01 6.99012370e-01] [7.32680211e-05 3.80813826e-01 3.00987630e-01] [3.80740548e-01 9.99926732e-01 3.00987630e-01] [6.19186174e-01 6.19259452e-01 3.00987630e-01] [7.55149884e-01 7.54803578e-01 1.79619919e-01] [2.45196422e-01 3.46315233e-04 1.79619919e-01] [9.99653685e-01 2.44850116e-01 1.79619919e-01] [7.54803572e-01 7.55149890e-01 8.20380081e-01] [3.46308566e-04 2.45196428e-01 8.20380081e-01] [2.44850110e-01 9.99653691e-01 8.20380081e-01] [2.44850110e-01 2.45196428e-01 8.20380081e-01] [7.54803572e-01 9.99653691e-01 8.20380081e-01] [3.46308566e-04 7.55149890e-01 8.20380081e-01] [2.45196422e-01 2.44850116e-01 1.79619919e-01] [9.99653685e-01 7.54803578e-01 1.79619919e-01] [7.55149884e-01 3.46315233e-04 1.79619919e-01] [5.80911846e-01 9.13828638e-01 6.02912808e-02] [8.61713625e-02 6.67083219e-01 6.02912808e-02] [3.32916781e-01 4.19088154e-01 6.02912808e-02] [9.13828631e-01 5.80911853e-01 9.39708719e-01] [6.67083212e-01 8.61713692e-02 9.39708719e-01] [4.19088147e-01 3.32916788e-01 9.39708719e-01] [4.19088147e-01 8.61713692e-02 9.39708719e-01] [9.13828631e-01 3.32916788e-01 9.39708719e-01] [6.67083212e-01 5.80911853e-01 9.39708719e-01] [8.61713625e-02 4.19088154e-01 6.02912808e-02] [3.32916781e-01 9.13828638e-01 6.02912808e-02] [5.80911846e-01 6.67083219e-01 6.02912808e-02]] cellpar = Cell([[10.098409428800055, 1.0345492168941939e-18, 1.4860979073694078e-36], [-5.049204714400028, 8.745479103157148, -2.025375974660377e-37], [-1.9880033688133217e-36, 6.048342732304158e-36, 16.267933829408687]]) forces = [[ 6.63853367e-31 -1.40243400e-46 -3.77388787e-10] [-1.32770673e-30 2.29965552e-30 3.77388787e-10] [-2.32348678e-30 1.72474164e-30 -3.27726990e-09] [ 4.64697357e-30 -1.14982776e-30 3.27726990e-09] [ 4.13131039e-10 -2.38521316e-10 -7.54548919e-10] [ 7.10720906e-26 4.77042633e-10 -7.54548919e-10] [-4.13131039e-10 -2.38521316e-10 -7.54548919e-10] [-4.13131039e-10 2.38521316e-10 7.54548919e-10] [ 4.13131039e-10 2.38521316e-10 7.54548919e-10] [-7.10720906e-26 -4.77042633e-10 7.54548919e-10] [ 1.05752702e-09 -6.10563508e-10 -2.46765649e-09] [ 2.69422059e-26 1.22112702e-09 -2.46765649e-09] [-1.05752702e-09 -6.10563508e-10 -2.46765649e-09] [-1.05752702e-09 6.10563508e-10 2.46765649e-09] [ 1.05752702e-09 6.10563508e-10 2.46765649e-09] [ 1.79852947e-25 -1.22112702e-09 2.46765649e-09] [ 1.19974726e-09 -6.92674401e-10 1.78939848e-09] [ 1.32533044e-25 1.38534880e-09 1.78939848e-09] [-1.19974726e-09 -6.92674401e-10 1.78939848e-09] [-1.19974726e-09 6.92674401e-10 -1.78939848e-09] [ 1.19974726e-09 6.92674401e-10 -1.78939848e-09] [-2.91354675e-26 -1.38534880e-09 -1.78939848e-09] [ 1.57500394e-09 -3.35085069e-10 3.46751812e-10] [-4.97309786e-10 1.53153595e-09 3.46751812e-10] [-1.07769415e-09 -1.19645088e-09 3.46751812e-10] [-1.07769415e-09 1.19645088e-09 -3.46751812e-10] [ 1.57500394e-09 3.35085069e-10 -3.46751812e-10] [-4.97309786e-10 -1.53153595e-09 -3.46751812e-10] [-1.57500394e-09 3.35085069e-10 -3.46751812e-10] [ 4.97309786e-10 -1.53153595e-09 -3.46751812e-10] [ 1.07769415e-09 1.19645088e-09 -3.46751812e-10] [ 1.07769415e-09 -1.19645088e-09 3.46751812e-10] [-1.57500394e-09 -3.35085069e-10 3.46751812e-10] [ 4.97309786e-10 1.53153595e-09 3.46751812e-10] [ 4.93070557e-10 1.25424621e-09 -1.92375440e-09] [-1.33274436e-09 -2.00111477e-10 -1.92375440e-09] [ 8.39673802e-10 -1.05413473e-09 -1.92375440e-09] [ 8.39673802e-10 1.05413473e-09 1.92375440e-09] [ 4.93070557e-10 -1.25424621e-09 1.92375440e-09] [-1.33274436e-09 2.00111477e-10 1.92375440e-09] [-4.93070557e-10 -1.25424621e-09 1.92375440e-09] [ 1.33274436e-09 2.00111477e-10 1.92375440e-09] [-8.39673802e-10 1.05413473e-09 1.92375440e-09] [-8.39673802e-10 -1.05413473e-09 -1.92375440e-09] [-4.93070557e-10 1.25424621e-09 -1.92375440e-09] [ 1.33274436e-09 -2.00111477e-10 -1.92375440e-09] [-5.34685496e-09 -1.50465691e-09 3.97772413e-09] [ 3.97649859e-09 -3.87818377e-09 3.97772413e-09] [ 1.37035637e-09 5.38284069e-09 3.97772413e-09] [ 1.37035637e-09 -5.38284069e-09 -3.97772413e-09] [-5.34685496e-09 1.50465691e-09 -3.97772413e-09] [ 3.97649859e-09 3.87818377e-09 -3.97772413e-09] [ 5.34685496e-09 1.50465691e-09 -3.97772413e-09] [-3.97649859e-09 3.87818377e-09 -3.97772413e-09] [-1.37035637e-09 -5.38284069e-09 -3.97772413e-09] [-1.37035637e-09 5.38284069e-09 3.97772413e-09] [ 5.34685496e-09 -1.50465691e-09 3.97772413e-09] [-3.97649859e-09 -3.87818377e-09 3.97772413e-09]] stress = [ 2.01327775e-11 2.01327775e-11 3.60591567e-11 -9.24130235e-34 -1.60064052e-33 -7.82619131e-27] energy per atom = -4.4208308682931206 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0