element(s): ['C'] AFLOW prototype label: A_hR14_166_7c Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5219588', '17.242372', '0.017784926', '0.172604', '0.20814845', '0.26813059', '0.30367798', '0.41047725', '0.44657679'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.51778493] [0. 0. 0.672604 ] [0. 0. 0.70814845] [0. 0. 0.76813059] [0. 0. 0.80367798] [0. 0. 0.91047725] [0. 0. 0.94657679]] spacegroup = 166 cell = [[2.522, 0, 0], [-1.261, 2.1841160683444, 0], [0, 0, 43.4846]] ========================================= Step Time Energy fmax BFGS: 0 15:56:15 -230.060566 2.213203 BFGS: 1 15:56:15 -230.285367 2.166134 BFGS: 2 15:56:15 -230.603448 2.108530 BFGS: 3 15:56:15 -230.905522 2.076149 BFGS: 4 15:56:16 -231.199792 2.051713 BFGS: 5 15:56:16 -231.488854 2.022936 BFGS: 6 15:56:16 -231.773549 1.991222 BFGS: 7 15:56:16 -232.054072 1.957457 BFGS: 8 15:56:17 -232.330361 1.922247 BFGS: 9 15:56:17 -232.602264 1.886027 BFGS: 10 15:56:18 -232.869611 1.849117 BFGS: 11 15:56:18 -233.132242 1.811755 BFGS: 12 15:56:19 -233.390020 1.774121 BFGS: 13 15:56:19 -233.642840 1.736349 BFGS: 14 15:56:19 -233.890619 1.698542 BFGS: 15 15:56:20 -234.133298 1.660775 BFGS: 16 15:56:20 -234.370839 1.623108 BFGS: 17 15:56:20 -234.603216 1.585583 BFGS: 18 15:56:21 -234.830419 1.548234 BFGS: 19 15:56:21 -235.052447 1.511085 BFGS: 20 15:56:22 -235.269306 1.474155 BFGS: 21 15:56:22 -235.481009 1.437459 BFGS: 22 15:56:23 -235.687574 1.401006 BFGS: 23 15:56:23 -235.889022 1.364805 BFGS: 24 15:56:23 -236.085379 1.328861 BFGS: 25 15:56:24 -236.276672 1.293178 BFGS: 26 15:56:24 -236.462930 1.257759 BFGS: 27 15:56:25 -236.644183 1.222607 BFGS: 28 15:56:25 -236.820463 1.187722 BFGS: 29 15:56:25 -236.991803 1.153105 BFGS: 30 15:56:26 -237.158237 1.118756 BFGS: 31 15:56:26 -237.319797 1.084675 BFGS: 32 15:56:26 -237.476520 1.050863 BFGS: 33 15:56:26 -237.628438 1.017317 BFGS: 34 15:56:26 -237.775587 0.984037 BFGS: 35 15:56:26 -237.918002 0.951023 BFGS: 36 15:56:27 -238.055718 0.918273 BFGS: 37 15:56:27 -238.188770 0.885786 BFGS: 38 15:56:27 -238.317193 0.853561 BFGS: 39 15:56:27 -238.441023 0.821598 BFGS: 40 15:56:28 -238.560293 0.789893 BFGS: 41 15:56:28 -238.675039 0.758447 BFGS: 42 15:56:28 -238.785295 0.727258 BFGS: 43 15:56:28 -238.891097 0.696324 BFGS: 44 15:56:28 -238.992478 0.665645 BFGS: 45 15:56:29 -239.089473 0.635219 BFGS: 46 15:56:29 -239.182116 0.605045 BFGS: 47 15:56:29 -239.270442 0.575778 BFGS: 48 15:56:30 -239.354483 0.547927 BFGS: 49 15:56:30 -239.434274 0.520283 BFGS: 50 15:56:30 -239.509849 0.492845 BFGS: 51 15:56:31 -239.581240 0.465611 BFGS: 52 15:56:31 -239.648480 0.438580 BFGS: 53 15:56:31 -239.711604 0.411751 BFGS: 54 15:56:31 -239.770644 0.385124 BFGS: 55 15:56:31 -239.825632 0.358696 BFGS: 56 15:56:32 -239.876602 0.332467 BFGS: 57 15:56:32 -239.923586 0.306435 BFGS: 58 15:56:32 -239.966616 0.280601 BFGS: 59 15:56:32 -240.005724 0.254962 BFGS: 60 15:56:33 -240.040944 0.229519 BFGS: 61 15:56:33 -240.072308 0.204270 BFGS: 62 15:56:33 -240.099847 0.179215 BFGS: 63 15:56:33 -240.123594 0.154353 BFGS: 64 15:56:34 -240.143583 0.129683 BFGS: 65 15:56:34 -240.159845 0.105207 BFGS: 66 15:56:34 -240.172415 0.080925 BFGS: 67 15:56:34 -240.181329 0.056838 BFGS: 68 15:56:35 -240.186623 0.032952 BFGS: 69 15:56:35 -240.188346 0.020917 BFGS: 70 15:56:35 -240.188358 0.021110 BFGS: 71 15:56:36 -240.188624 0.022523 BFGS: 72 15:56:36 -240.188768 0.020322 BFGS: 73 15:56:36 -240.188875 0.020383 BFGS: 74 15:56:36 -240.188930 0.018618 BFGS: 75 15:56:36 -240.189013 0.012588 BFGS: 76 15:56:37 -240.189130 0.011621 BFGS: 77 15:56:37 -240.189262 0.022952 BFGS: 78 15:56:37 -240.189363 0.027708 BFGS: 79 15:56:38 -240.189439 0.025410 BFGS: 80 15:56:38 -240.189519 0.017820 BFGS: 81 15:56:39 -240.189603 0.006555 BFGS: 82 15:56:39 -240.189653 0.005144 BFGS: 83 15:56:39 -240.189670 0.005014 BFGS: 84 15:56:39 -240.189674 0.003281 BFGS: 85 15:56:40 -240.189677 0.001264 BFGS: 86 15:56:40 -240.189679 0.000593 BFGS: 87 15:56:40 -240.189679 0.000334 BFGS: 88 15:56:41 -240.189679 0.000119 BFGS: 89 15:56:41 -240.189679 0.000058 BFGS: 90 15:56:41 -240.189679 0.000028 BFGS: 91 15:56:41 -240.189679 0.000008 BFGS: 92 15:56:42 -240.189679 0.000002 BFGS: 93 15:56:42 -240.189679 0.000000 BFGS: 94 15:56:42 -240.189679 0.000000 BFGS: 95 15:56:42 -240.189679 0.000000 BFGS: 96 15:56:43 -240.189679 0.000000 BFGS: 97 15:56:43 -240.189679 0.000000 BFGS: 98 15:56:43 -240.189679 0.000000 Minimization converged after 98 steps. Maximum force component: 4.963258544895176e-09 eV/Angstrom Maximum stress component: 6.761068851259857e-11 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', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.33766685e-30 5.17857143e-01] [0.00000000e+00 1.01663372e-16 4.82142857e-01] [6.66666667e-01 3.33333333e-01 8.51190476e-01] [6.66666667e-01 3.33333333e-01 8.15476190e-01] [3.33333333e-01 6.66666667e-01 1.84523810e-01] [3.33333333e-01 6.66666667e-01 1.48809524e-01] [0.00000000e+00 0.00000000e+00 6.72619048e-01] [0.00000000e+00 0.00000000e+00 3.27380952e-01] [6.66666667e-01 3.33333333e-01 5.95238095e-03] [6.66666667e-01 3.33333333e-01 6.60714286e-01] [3.33333333e-01 6.66666667e-01 3.39285714e-01] [3.33333333e-01 6.66666667e-01 9.94047619e-01] [1.34861577e-29 0.00000000e+00 7.08333333e-01] [0.00000000e+00 0.00000000e+00 2.91666667e-01] [6.66666667e-01 3.33333333e-01 4.16666667e-02] [6.66666667e-01 3.33333333e-01 6.25000000e-01] [3.33333333e-01 6.66666667e-01 3.75000000e-01] [3.33333333e-01 6.66666667e-01 9.58333333e-01] [9.76860832e-31 0.00000000e+00 7.67857143e-01] [0.00000000e+00 0.00000000e+00 2.32142857e-01] [6.66666667e-01 3.33333333e-01 1.01190476e-01] [6.66666667e-01 3.33333333e-01 5.65476190e-01] [3.33333333e-01 6.66666667e-01 4.34523810e-01] [3.33333333e-01 6.66666667e-01 8.98809524e-01] [0.00000000e+00 0.00000000e+00 8.03571429e-01] [0.00000000e+00 0.00000000e+00 1.96428571e-01] [6.66666667e-01 3.33333333e-01 1.36904762e-01] [6.66666667e-01 3.33333333e-01 5.29761905e-01] [3.33333333e-01 6.66666667e-01 4.70238095e-01] [3.33333333e-01 6.66666667e-01 8.63095238e-01] [0.00000000e+00 0.00000000e+00 9.10714286e-01] [0.00000000e+00 0.00000000e+00 8.92857143e-02] [6.66666667e-01 3.33333333e-01 2.44047619e-01] [6.66666667e-01 3.33333333e-01 4.22619048e-01] [3.33333333e-01 6.66666667e-01 5.77380952e-01] [3.33333333e-01 6.66666667e-01 7.55952381e-01] [0.00000000e+00 0.00000000e+00 9.46428571e-01] [0.00000000e+00 0.00000000e+00 5.35714286e-02] [6.66666667e-01 3.33333333e-01 2.79761905e-01] [6.66666667e-01 3.33333333e-01 3.86904762e-01] [3.33333333e-01 6.66666667e-01 6.13095238e-01] [3.33333333e-01 6.66666667e-01 7.20238095e-01]] cellpar = Cell([[2.7304757296051765, -9.48932893803601e-19, 1.9652207219002345e-15], [-1.3652378648025882, 2.364661346254934, -1.9209341808958575e-15], [3.401507444189348e-14, -1.875218935878515e-14, 46.817906047885394]]) forces = [[-3.60600476e-24 1.98795657e-24 -4.96325854e-09] [ 3.60600524e-24 -1.98795637e-24 4.96325854e-09] [-3.60600518e-24 1.98795637e-24 -4.96325854e-09] [ 3.60600476e-24 -1.98795637e-24 4.96325854e-09] [-3.60600488e-24 1.98795616e-24 -4.96325854e-09] [ 3.60600494e-24 -1.98795668e-24 4.96325854e-09] [ 9.77478348e-26 -5.38874490e-26 1.34539343e-10] [-9.77484332e-26 5.38884853e-26 -1.34539343e-10] [ 9.77478348e-26 -5.38874490e-26 1.34539343e-10] [-9.77484332e-26 5.38884853e-26 -1.34539343e-10] [ 9.77479246e-26 -5.38874490e-26 1.34539343e-10] [-9.77481340e-26 5.38878636e-26 -1.34539343e-10] [ 4.75166263e-25 -2.61954834e-25 6.54011512e-10] [-4.75166263e-25 2.61954834e-25 -6.54011512e-10] [ 4.75166263e-25 -2.61954834e-25 6.54011512e-10] [-4.75166263e-25 2.61954834e-25 -6.54011512e-10] [ 4.75166263e-25 -2.61954834e-25 6.54011512e-10] [-4.75166233e-25 2.61954834e-25 -6.54011512e-10] [-3.32826255e-24 1.83483974e-24 -4.58097604e-09] [ 3.32826237e-24 -1.83483922e-24 4.58097604e-09] [-3.32826266e-24 1.83483974e-24 -4.58097604e-09] [ 3.32826257e-24 -1.83483938e-24 4.58097604e-09] [-3.32826255e-24 1.83483974e-24 -4.58097604e-09] [ 3.32826195e-24 -1.83483912e-24 4.58097604e-09] [ 1.31238409e-24 -7.23504814e-25 1.80634855e-09] [-1.31238421e-24 7.23505021e-25 -1.80634855e-09] [ 1.31238439e-24 -7.23504917e-25 1.80634855e-09] [-1.31238421e-24 7.23505021e-25 -1.80634855e-09] [ 1.31238373e-24 -7.23504814e-25 1.80634855e-09] [-1.31238451e-24 7.23505228e-25 -1.80634855e-09] [-2.22045376e-24 1.22411480e-24 -3.05620322e-09] [ 2.22045414e-24 -1.22411542e-24 3.05620322e-09] [-2.22045414e-24 1.22411542e-24 -3.05620322e-09] [ 2.22045411e-24 -1.22411558e-24 3.05620322e-09] [-2.22045411e-24 1.22411537e-24 -3.05620322e-09] [ 2.22045397e-24 -1.22411542e-24 3.05620322e-09] [ 1.23339510e-24 -6.79958950e-25 1.69762996e-09] [-1.23339534e-24 6.79959676e-25 -1.69762996e-09] [ 1.23339594e-24 -6.79958847e-25 1.69762996e-09] [-1.23339558e-24 6.79959572e-25 -1.69762996e-09] [ 1.23339543e-24 -6.79959002e-25 1.69762996e-09] [-1.23339564e-24 6.79959883e-25 -1.69762996e-09]] stress = [ 1.85659838e-11 1.85659838e-11 -6.76106885e-11 -1.93923521e-26 3.51728957e-26 -1.59136233e-25] energy per atom = -5.71880188524227 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0