element(s): ['C'] AFLOW prototype label: A_hR10_166_5c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.520284', '12.343259', '0.02482583', '0.10867917', '0.15836583', '0.37486231', '0.42531454'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.52482583] [0. 0. 0.60867917] [0. 0. 0.65836583] [0. 0. 0.87486231] [0. 0. 0.92531454]] spacegroup = 166 cell = [[2.5203, 0, 0], [-1.26015, 2.1826438251579, 0], [0, 0, 31.1085]] ========================================= Step Time Energy fmax BFGS: 0 15:52:10 -164.331624 2.228606 BFGS: 1 15:52:10 -164.556505 2.162546 BFGS: 2 15:52:10 -164.869378 2.082866 BFGS: 3 15:52:10 -165.164238 2.035991 BFGS: 4 15:52:10 -165.449718 2.000574 BFGS: 5 15:52:11 -165.728448 1.959056 BFGS: 6 15:52:11 -166.001174 1.913522 BFGS: 7 15:52:11 -166.267967 1.865301 BFGS: 8 15:52:11 -166.528652 1.815296 BFGS: 9 15:52:11 -166.782992 1.764150 BFGS: 10 15:52:11 -167.030761 1.712324 BFGS: 11 15:52:11 -167.271774 1.660154 BFGS: 12 15:52:11 -167.505890 1.607884 BFGS: 13 15:52:11 -167.733014 1.555694 BFGS: 14 15:52:11 -167.953091 1.503713 BFGS: 15 15:52:11 -168.166093 1.452034 BFGS: 16 15:52:11 -168.372021 1.400727 BFGS: 17 15:52:11 -168.570890 1.349841 BFGS: 18 15:52:11 -168.762732 1.299412 BFGS: 19 15:52:11 -168.947591 1.249464 BFGS: 20 15:52:11 -169.125515 1.200015 BFGS: 21 15:52:11 -169.296561 1.151079 BFGS: 22 15:52:12 -169.460789 1.102662 BFGS: 23 15:52:12 -169.618262 1.054770 BFGS: 24 15:52:13 -169.769045 1.007405 BFGS: 25 15:52:13 -169.913205 0.960569 BFGS: 26 15:52:13 -170.050810 0.914261 BFGS: 27 15:52:13 -170.181927 0.868480 BFGS: 28 15:52:13 -170.306626 0.823224 BFGS: 29 15:52:13 -170.424974 0.778491 BFGS: 30 15:52:13 -170.537040 0.734278 BFGS: 31 15:52:14 -170.642892 0.690582 BFGS: 32 15:52:14 -170.742598 0.647401 BFGS: 33 15:52:14 -170.836225 0.606806 BFGS: 34 15:52:15 -170.923841 0.568005 BFGS: 35 15:52:15 -171.005512 0.529603 BFGS: 36 15:52:15 -171.081305 0.491595 BFGS: 37 15:52:15 -171.151285 0.453980 BFGS: 38 15:52:16 -171.215518 0.416754 BFGS: 39 15:52:16 -171.274070 0.379914 BFGS: 40 15:52:16 -171.327004 0.343457 BFGS: 41 15:52:16 -171.374386 0.307382 BFGS: 42 15:52:16 -171.416281 0.271684 BFGS: 43 15:52:16 -171.452752 0.236363 BFGS: 44 15:52:16 -171.483863 0.201417 BFGS: 45 15:52:16 -171.509680 0.166843 BFGS: 46 15:52:16 -171.530269 0.132642 BFGS: 47 15:52:16 -171.545695 0.098814 BFGS: 48 15:52:16 -171.556030 0.065365 BFGS: 49 15:52:16 -171.561352 0.032309 BFGS: 50 15:52:16 -171.562191 0.029772 BFGS: 51 15:52:17 -171.562212 0.030043 BFGS: 52 15:52:17 -171.562668 0.030768 BFGS: 53 15:52:18 -171.562889 0.026479 BFGS: 54 15:52:18 -171.563069 0.028447 BFGS: 55 15:52:18 -171.563196 0.026267 BFGS: 56 15:52:18 -171.563416 0.017366 BFGS: 57 15:52:18 -171.563681 0.019158 BFGS: 58 15:52:18 -171.563895 0.024320 BFGS: 59 15:52:18 -171.563984 0.021084 BFGS: 60 15:52:18 -171.564018 0.014743 BFGS: 61 15:52:18 -171.564041 0.007294 BFGS: 62 15:52:18 -171.564053 0.001662 BFGS: 63 15:52:18 -171.564056 0.000879 BFGS: 64 15:52:18 -171.564057 0.000441 BFGS: 65 15:52:18 -171.564057 0.000196 BFGS: 66 15:52:18 -171.564057 0.000100 BFGS: 67 15:52:19 -171.564057 0.000030 BFGS: 68 15:52:19 -171.564057 0.000009 BFGS: 69 15:52:19 -171.564057 0.000003 BFGS: 70 15:52:19 -171.564057 0.000001 BFGS: 71 15:52:19 -171.564057 0.000000 BFGS: 72 15:52:19 -171.564057 0.000000 BFGS: 73 15:52:19 -171.564057 0.000000 Minimization converged after 73 steps. Maximum force component: 7.95029745740787e-09 eV/Angstrom Maximum stress component: 1.1052057068179147e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[6.44540222e-30 1.33441671e-30 5.25000000e-01] [0.00000000e+00 1.01731947e-16 4.75000000e-01] [6.66666667e-01 3.33333333e-01 8.58333333e-01] [6.66666667e-01 3.33333333e-01 8.08333333e-01] [3.33333333e-01 6.66666667e-01 1.91666667e-01] [3.33333333e-01 6.66666667e-01 1.41666667e-01] [7.38768470e-18 2.00162507e-30 6.08333333e-01] [0.00000000e+00 1.01731947e-16 3.91666667e-01] [6.66666667e-01 3.33333333e-01 9.41666667e-01] [6.66666667e-01 3.33333333e-01 7.25000000e-01] [3.33333333e-01 6.66666667e-01 2.75000000e-01] [3.33333333e-01 6.66666667e-01 5.83333333e-02] [1.17652012e-17 0.00000000e+00 6.58333333e-01] [0.00000000e+00 1.01731947e-16 3.41666667e-01] [6.66666667e-01 3.33333333e-01 9.91666667e-01] [6.66666667e-01 3.33333333e-01 6.75000000e-01] [3.33333333e-01 6.66666667e-01 3.25000000e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-03] [0.00000000e+00 6.67208356e-30 8.75000000e-01] [0.00000000e+00 0.00000000e+00 1.25000000e-01] [6.66666667e-01 3.33333333e-01 2.08333333e-01] [6.66666667e-01 3.33333333e-01 4.58333333e-01] [3.33333333e-01 6.66666667e-01 5.41666667e-01] [3.33333333e-01 6.66666667e-01 7.91666667e-01] [0.00000000e+00 0.00000000e+00 9.25000000e-01] [0.00000000e+00 5.83807312e-31 7.50000000e-02] [6.66666667e-01 3.33333333e-01 2.58333333e-01] [6.66666667e-01 3.33333333e-01 4.08333333e-01] [3.33333333e-01 6.66666667e-01 5.91666667e-01] [3.33333333e-01 6.66666667e-01 7.41666667e-01]] cellpar = Cell([[2.7304757295779103, 2.5028089395397572e-17, -2.691078067683925e-15], [-1.3652378647889547, 2.364661346231318, 2.6918010182287902e-15], [-3.357002229958345e-14, 1.925312179193614e-14, 33.44136146217016]]) forces = [[ 7.98088596e-24 -4.57720755e-24 -7.95029746e-09] [-7.98088515e-24 4.57720703e-24 7.95029746e-09] [ 7.98088598e-24 -4.57720765e-24 -7.95029746e-09] [-7.98088515e-24 4.57720693e-24 7.95029746e-09] [ 7.98088619e-24 -4.57720755e-24 -7.95029746e-09] [-7.98088509e-24 4.57720693e-24 7.95029746e-09] [ 5.62016713e-24 -3.22328546e-24 -5.59862734e-09] [-5.62016779e-24 3.22328556e-24 5.59862734e-09] [ 5.62016755e-24 -3.22328577e-24 -5.59862734e-09] [-5.62016794e-24 3.22328566e-24 5.59862734e-09] [ 5.62016707e-24 -3.22328535e-24 -5.59862734e-09] [-5.62016761e-24 3.22328546e-24 5.59862734e-09] [-7.89298781e-24 4.52679666e-24 7.86273646e-09] [ 7.89298751e-24 -4.52679584e-24 -7.86273646e-09] [-7.89298745e-24 4.52679594e-24 7.86273646e-09] [ 7.89298685e-24 -4.52679584e-24 -7.86273646e-09] [-7.89298721e-24 4.52679584e-24 7.86273646e-09] [ 7.89298727e-24 -4.52679573e-24 -7.86273646e-09] [-2.34183502e-24 1.34309185e-24 2.33285998e-09] [ 2.34183437e-24 -1.34309154e-24 -2.33285998e-09] [-2.34183464e-24 1.34309174e-24 2.33285998e-09] [ 2.34183443e-24 -1.34309164e-24 -2.33285998e-09] [-2.34183486e-24 1.34309174e-24 2.33285998e-09] [ 2.34183437e-24 -1.34309174e-24 -2.33285998e-09] [-8.37502421e-25 4.80325794e-25 8.34293375e-10] [ 8.37502601e-25 -4.80325898e-25 -8.34293375e-10] [-8.37502541e-25 4.80325794e-25 8.34293375e-10] [ 8.37502840e-25 -4.80325690e-25 -8.34293375e-10] [-8.37502720e-25 4.80325690e-25 8.34293375e-10] [ 8.37502223e-25 -4.80325690e-25 -8.34293375e-10]] stress = [-2.34049212e-11 -2.34049212e-11 -1.10520571e-10 3.31309503e-26 -5.74817832e-26 -2.78039448e-27] energy per atom = -5.718801885242266 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0