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 10:44:20 -230.060566 2.213203 BFGS: 1 10:44:20 -230.285367 2.166134 BFGS: 2 10:44:20 -230.603448 2.108530 BFGS: 3 10:44:21 -230.905522 2.076149 BFGS: 4 10:44:21 -231.199792 2.051713 BFGS: 5 10:44:21 -231.488854 2.022936 BFGS: 6 10:44:22 -231.773549 1.991222 BFGS: 7 10:44:22 -232.054072 1.957457 BFGS: 8 10:44:22 -232.330361 1.922247 BFGS: 9 10:44:22 -232.602264 1.886027 BFGS: 10 10:44:22 -232.869611 1.849117 BFGS: 11 10:44:23 -233.132242 1.811755 BFGS: 12 10:44:23 -233.390020 1.774121 BFGS: 13 10:44:23 -233.642840 1.736349 BFGS: 14 10:44:23 -233.890619 1.698542 BFGS: 15 10:44:24 -234.133298 1.660775 BFGS: 16 10:44:24 -234.370839 1.623108 BFGS: 17 10:44:24 -234.603216 1.585583 BFGS: 18 10:44:24 -234.830419 1.548234 BFGS: 19 10:44:25 -235.052447 1.511085 BFGS: 20 10:44:25 -235.269306 1.474155 BFGS: 21 10:44:25 -235.481009 1.437459 BFGS: 22 10:44:25 -235.687574 1.401006 BFGS: 23 10:44:26 -235.889022 1.364805 BFGS: 24 10:44:26 -236.085379 1.328861 BFGS: 25 10:44:26 -236.276672 1.293178 BFGS: 26 10:44:27 -236.462930 1.257759 BFGS: 27 10:44:27 -236.644183 1.222607 BFGS: 28 10:44:27 -236.820463 1.187722 BFGS: 29 10:44:27 -236.991803 1.153105 BFGS: 30 10:44:28 -237.158237 1.118756 BFGS: 31 10:44:28 -237.319797 1.084675 BFGS: 32 10:44:28 -237.476520 1.050863 BFGS: 33 10:44:28 -237.628438 1.017317 BFGS: 34 10:44:29 -237.775587 0.984037 BFGS: 35 10:44:29 -237.918002 0.951023 BFGS: 36 10:44:29 -238.055718 0.918273 BFGS: 37 10:44:30 -238.188770 0.885786 BFGS: 38 10:44:30 -238.317193 0.853561 BFGS: 39 10:44:30 -238.441023 0.821598 BFGS: 40 10:44:30 -238.560293 0.789893 BFGS: 41 10:44:31 -238.675039 0.758447 BFGS: 42 10:44:31 -238.785295 0.727258 BFGS: 43 10:44:31 -238.891097 0.696324 BFGS: 44 10:44:31 -238.992478 0.665645 BFGS: 45 10:44:32 -239.089473 0.635219 BFGS: 46 10:44:32 -239.182116 0.605045 BFGS: 47 10:44:32 -239.270442 0.575778 BFGS: 48 10:44:32 -239.354483 0.547927 BFGS: 49 10:44:33 -239.434274 0.520283 BFGS: 50 10:44:33 -239.509849 0.492845 BFGS: 51 10:44:33 -239.581240 0.465611 BFGS: 52 10:44:33 -239.648480 0.438580 BFGS: 53 10:44:34 -239.711604 0.411751 BFGS: 54 10:44:34 -239.770644 0.385124 BFGS: 55 10:44:34 -239.825632 0.358696 BFGS: 56 10:44:34 -239.876602 0.332467 BFGS: 57 10:44:35 -239.923586 0.306435 BFGS: 58 10:44:35 -239.966616 0.280601 BFGS: 59 10:44:35 -240.005724 0.254962 BFGS: 60 10:44:35 -240.040944 0.229519 BFGS: 61 10:44:36 -240.072308 0.204270 BFGS: 62 10:44:36 -240.099847 0.179215 BFGS: 63 10:44:36 -240.123594 0.154353 BFGS: 64 10:44:36 -240.143583 0.129683 BFGS: 65 10:44:37 -240.159845 0.105207 BFGS: 66 10:44:37 -240.172415 0.080925 BFGS: 67 10:44:37 -240.181329 0.056838 BFGS: 68 10:44:37 -240.186623 0.032952 BFGS: 69 10:44:38 -240.188346 0.020917 BFGS: 70 10:44:38 -240.188358 0.021110 BFGS: 71 10:44:38 -240.188624 0.022523 BFGS: 72 10:44:38 -240.188768 0.020322 BFGS: 73 10:44:39 -240.188875 0.020383 BFGS: 74 10:44:39 -240.188930 0.018618 BFGS: 75 10:44:39 -240.189013 0.012588 BFGS: 76 10:44:39 -240.189130 0.011621 BFGS: 77 10:44:40 -240.189262 0.022952 BFGS: 78 10:44:40 -240.189363 0.027708 BFGS: 79 10:44:40 -240.189439 0.025410 BFGS: 80 10:44:40 -240.189519 0.017820 BFGS: 81 10:44:41 -240.189603 0.006555 BFGS: 82 10:44:41 -240.189653 0.005144 BFGS: 83 10:44:41 -240.189670 0.005014 BFGS: 84 10:44:41 -240.189674 0.003281 BFGS: 85 10:44:41 -240.189677 0.001264 BFGS: 86 10:44:42 -240.189679 0.000593 BFGS: 87 10:44:42 -240.189679 0.000334 BFGS: 88 10:44:42 -240.189679 0.000119 BFGS: 89 10:44:42 -240.189679 0.000058 BFGS: 90 10:44:42 -240.189679 0.000028 BFGS: 91 10:44:43 -240.189679 0.000008 BFGS: 92 10:44:43 -240.189679 0.000002 BFGS: 93 10:44:43 -240.189679 0.000000 BFGS: 94 10:44:43 -240.189679 0.000000 BFGS: 95 10:44:44 -240.189679 0.000000 BFGS: 96 10:44:44 -240.189679 0.000000 BFGS: 97 10:44:44 -240.189679 0.000000 BFGS: 98 10:44:44 -240.189679 0.000000 Minimization converged after 98 steps. Maximum force component: 4.9632808233705345e-09 eV/Angstrom Maximum stress component: 6.761301262650305e-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 = [[3.33604178e-30 6.67208356e-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] [3.64569426e-30 2.66883343e-30 6.72619048e-01] [0.00000000e+00 1.00081253e-30 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] [5.36333821e-31 8.00650028e-30 7.08333333e-01] [0.00000000e+00 3.66964596e-30 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] [1.56109806e-30 1.46785838e-29 7.67857143e-01] [0.00000000e+00 2.33522925e-30 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] [7.37435965e-30 0.00000000e+00 8.03571429e-01] [0.00000000e+00 4.33685432e-30 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] [8.98336111e-30 1.33441671e-29 9.10714286e-01] [0.00000000e+00 4.17005223e-31 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] [8.93545771e-30 4.00325014e-30 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([[2.730475729605176, 1.477050787752324e-17, 1.957875497791314e-15], [-1.365237864802588, 2.364661346254933, -1.9135889567909057e-15], [3.388707335389043e-14, -1.8678287896249555e-14, 46.817906047885366]]) forces = [[-3.59245220e-24 1.98013164e-24 -4.96328082e-09] [ 3.59245279e-24 -1.98013144e-24 4.96328082e-09] [-3.59245160e-24 1.98013102e-24 -4.96328082e-09] [ 3.59245243e-24 -1.98013123e-24 4.96328082e-09] [-3.59245154e-24 1.98013092e-24 -4.96328082e-09] [ 3.59245261e-24 -1.98013113e-24 4.96328082e-09] [ 9.73095316e-26 -5.36361766e-26 1.34441569e-10] [-9.73099504e-26 5.36362803e-26 -1.34441569e-10] [ 9.73096214e-26 -5.36361248e-26 1.34441569e-10] [-9.73095316e-26 5.36361766e-26 -1.34441569e-10] [ 9.73094718e-26 -5.36362803e-26 1.34441569e-10] [-9.73094120e-26 5.36361766e-26 -1.34441569e-10] [ 4.73423083e-25 -2.60946985e-25 6.54074868e-10] [-4.73423083e-25 2.60947348e-25 -6.54074868e-10] [ 4.73422964e-25 -2.60946933e-25 6.54074868e-10] [-4.73422994e-25 2.60947192e-25 -6.54074868e-10] [ 4.73422964e-25 -2.60946933e-25 6.54074868e-10] [-4.73422874e-25 2.60947244e-25 -6.54074868e-10] [-3.31568154e-24 1.82757747e-24 -4.58089988e-09] [ 3.31568073e-24 -1.82757679e-24 4.58089988e-09] [-3.31568144e-24 1.82757741e-24 -4.58089988e-09] [ 3.31568055e-24 -1.82757730e-24 4.58089988e-09] [-3.31568120e-24 1.82757762e-24 -4.58089988e-09] [ 3.31568144e-24 -1.82757741e-24 4.58089988e-09] [ 1.30745453e-24 -7.20658475e-25 1.80636202e-09] [-1.30745447e-24 7.20658372e-25 -1.80636202e-09] [ 1.30745411e-24 -7.20658165e-25 1.80636202e-09] [-1.30745453e-24 7.20658475e-25 -1.80636202e-09] [ 1.30745453e-24 -7.20658475e-25 1.80636202e-09] [-1.30745429e-24 7.20658061e-25 -1.80636202e-09] [-2.21203597e-24 1.21925702e-24 -3.05611743e-09] [ 2.21203580e-24 -1.21925630e-24 3.05611743e-09] [-2.21203550e-24 1.21925681e-24 -3.05611743e-09] [ 2.21203609e-24 -1.21925619e-24 3.05611743e-09] [-2.21203586e-24 1.21925702e-24 -3.05611743e-09] [ 2.21203563e-24 -1.21925627e-24 3.05611743e-09] [ 1.22875183e-24 -6.77278349e-25 1.69762715e-09] [-1.22875231e-24 6.77278659e-25 -1.69762715e-09] [ 1.22875243e-24 -6.77278659e-25 1.69762715e-09] [-1.22875177e-24 6.77278349e-25 -1.69762715e-09] [ 1.22875201e-24 -6.77278349e-25 1.69762715e-09] [-1.22875217e-24 6.77278685e-25 -1.69762715e-09]] stress = [ 1.85647445e-11 1.85647445e-11 -6.76130126e-11 -3.55541718e-28 2.20028891e-27 1.45163001e-27] 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