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: DUNN_WenTadmor_2019v3_C__MO_714772088128_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 15:54:21 -335.279049 0.494845 BFGS: 1 15:54:22 -335.308916 0.481631 BFGS: 2 15:54:23 -335.358639 0.434215 BFGS: 3 15:54:25 -335.367174 0.416067 BFGS: 4 15:54:26 -335.397485 0.346990 BFGS: 5 15:54:27 -335.424198 0.279896 BFGS: 6 15:54:28 -335.448038 0.214538 BFGS: 7 15:54:30 -335.467502 0.150820 BFGS: 8 15:54:31 -335.480138 0.091173 BFGS: 9 15:54:32 -335.483254 0.057666 BFGS: 10 15:54:33 -335.483798 0.057739 BFGS: 11 15:54:34 -335.484582 0.062886 BFGS: 12 15:54:35 -335.485072 0.064615 BFGS: 13 15:54:36 -335.485864 0.061511 BFGS: 14 15:54:37 -335.486440 0.053062 BFGS: 15 15:54:38 -335.486898 0.042641 BFGS: 16 15:54:39 -335.487274 0.038906 BFGS: 17 15:54:39 -335.487759 0.038413 BFGS: 18 15:54:40 -335.488445 0.049597 BFGS: 19 15:54:41 -335.489425 0.064076 BFGS: 20 15:54:42 -335.490567 0.056178 BFGS: 21 15:54:44 -335.491432 0.029347 BFGS: 22 15:54:45 -335.491766 0.014311 BFGS: 23 15:54:46 -335.491838 0.007238 BFGS: 24 15:54:47 -335.491856 0.004757 BFGS: 25 15:54:48 -335.491864 0.002028 BFGS: 26 15:54:49 -335.491866 0.000790 BFGS: 27 15:54:50 -335.491866 0.000277 BFGS: 28 15:54:51 -335.491866 0.000089 BFGS: 29 15:54:52 -335.491866 0.000042 BFGS: 30 15:54:53 -335.491866 0.000015 BFGS: 31 15:54:54 -335.491866 0.000006 BFGS: 32 15:54:55 -335.491866 0.000001 BFGS: 33 15:54:56 -335.491866 0.000000 BFGS: 34 15:54:57 -335.491866 0.000000 BFGS: 35 15:54:58 -335.491866 0.000000 BFGS: 36 15:54:59 -335.491866 0.000000 BFGS: 37 15:55:00 -335.491866 0.000000 BFGS: 38 15:55:00 -335.491866 0.000000 BFGS: 39 15:55:01 -335.491866 0.000000 BFGS: 40 15:55:02 -335.491866 0.000000 BFGS: 41 15:55:03 -335.491866 0.000000 BFGS: 42 15:55:04 -335.491866 0.000000 Minimization converged after 42 steps. Maximum force component: 7.359456674000089e-09 eV/Angstrom Maximum stress component: 8.949398799808957e-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 = [[3.50393057e-31 5.43803550e-31 5.17835326e-01] [0.00000000e+00 1.01663372e-16 4.82164674e-01] [6.66666667e-01 3.33333333e-01 8.51168659e-01] [6.66666667e-01 3.33333333e-01 8.15498007e-01] [3.33333333e-01 6.66666667e-01 1.84501993e-01] [3.33333333e-01 6.66666667e-01 1.48831341e-01] [8.47470789e-31 1.81267850e-30 6.72701066e-01] [0.00000000e+00 9.06339251e-32 3.27298934e-01] [6.66666667e-01 3.33333333e-01 6.03439960e-03] [6.66666667e-01 3.33333333e-01 6.60632267e-01] [3.33333333e-01 6.66666667e-01 3.39367733e-01] [3.33333333e-01 6.66666667e-01 9.93965600e-01] [7.91420039e-31 1.26887495e-30 7.08475569e-01] [0.00000000e+00 7.25071401e-31 2.91524431e-01] [6.66666667e-01 3.33333333e-01 4.18089028e-02] [6.66666667e-01 3.33333333e-01 6.24857764e-01] [3.33333333e-01 6.66666667e-01 3.75142236e-01] [3.33333333e-01 6.66666667e-01 9.58191097e-01] [1.02776569e-31 3.62535700e-31 7.67667749e-01] [0.00000000e+00 8.61022288e-31 2.32332251e-01] [6.66666667e-01 3.33333333e-01 1.01001082e-01] [6.66666667e-01 3.33333333e-01 5.65665585e-01] [3.33333333e-01 6.66666667e-01 4.34334415e-01] [3.33333333e-01 6.66666667e-01 8.98998918e-01] [1.21426435e-32 1.81267850e-31 8.03499902e-01] [0.00000000e+00 2.26584813e-31 1.96500098e-01] [6.66666667e-01 3.33333333e-01 1.36833236e-01] [6.66666667e-01 3.33333333e-01 5.29833431e-01] [3.33333333e-01 6.66666667e-01 4.70166569e-01] [3.33333333e-01 6.66666667e-01 8.63166764e-01] [1.21426435e-32 1.81267850e-31 9.10324457e-01] [0.00000000e+00 2.49243294e-31 8.96755432e-02] [6.66666667e-01 3.33333333e-01 2.43657790e-01] [6.66666667e-01 3.33333333e-01 4.23008877e-01] [3.33333333e-01 6.66666667e-01 5.76991123e-01] [3.33333333e-01 6.66666667e-01 7.56342210e-01] [2.84044419e-31 7.25071401e-31 9.46859217e-01] [0.00000000e+00 1.01963166e-31 5.31407826e-02] [6.66666667e-01 3.33333333e-01 2.80192551e-01] [6.66666667e-01 3.33333333e-01 3.86474116e-01] [3.33333333e-01 6.66666667e-01 6.13525884e-01] [3.33333333e-01 6.66666667e-01 7.19807449e-01]] cellpar = Cell([[2.512574930684684, 1.3539575569097644e-18, 3.399215477713821e-17], [-1.256287465342342, 2.17595371888486, 1.6235418904365128e-16], [5.904101707704706e-16, 3.579953652470942e-15, 43.007970923289726]]) forces = [[-1.01030078e-25 -6.12596042e-25 -7.35945667e-09] [ 1.01030071e-25 6.12596066e-25 7.35945667e-09] [-1.01030064e-25 -6.12596066e-25 -7.35945667e-09] [ 1.01030051e-25 6.12596090e-25 7.35945667e-09] [-1.01030078e-25 -6.12596090e-25 -7.35945667e-09] [ 1.01030064e-25 6.12596066e-25 7.35945667e-09] [-4.08202410e-26 -2.47514654e-25 -2.97352982e-09] [ 4.08204612e-26 2.47514630e-25 2.97352982e-09] [-4.08202410e-26 -2.47514630e-25 -2.97352982e-09] [ 4.08206126e-26 2.47514558e-25 2.97352982e-09] [-4.08202547e-26 -2.47514606e-25 -2.97352982e-09] [ 4.08206126e-26 2.47514558e-25 2.97352982e-09] [ 2.16387026e-26 1.31206152e-25 1.57625150e-09] [-2.16387611e-26 -1.31206104e-25 -1.57625150e-09] [ 2.16386991e-26 1.31206206e-25 1.57625150e-09] [-2.16387576e-26 -1.31206104e-25 -1.57625150e-09] [ 2.16386957e-26 1.31206212e-25 1.57625150e-09] [-2.16388196e-26 -1.31206069e-25 -1.57625150e-09] [ 1.96407637e-26 1.19091394e-25 1.43071219e-09] [-1.96407362e-26 -1.19091490e-25 -1.43071219e-09] [ 1.96407637e-26 1.19091394e-25 1.43071219e-09] [-1.96407637e-26 -1.19091490e-25 -1.43071219e-09] [ 1.96407637e-26 1.19091394e-25 1.43071219e-09] [-1.96407637e-26 -1.19091490e-25 -1.43071219e-09] [-6.78344393e-26 -4.11314847e-25 -4.94135363e-09] [ 6.78345426e-26 4.11314871e-25 4.94135363e-09] [-6.78344324e-26 -4.11314823e-25 -4.94135363e-09] [ 6.78346114e-26 4.11314799e-25 4.94135363e-09] [-6.78344875e-26 -4.11314823e-25 -4.94135363e-09] [ 6.78345976e-26 4.11314847e-25 4.94135363e-09] [ 1.71835009e-26 1.04192991e-25 1.25172882e-09] [-1.71836798e-26 -1.04193062e-25 -1.25172882e-09] [ 1.71835233e-26 1.04192991e-25 1.25172882e-09] [-1.71836386e-26 -1.04193134e-25 -1.25172882e-09] [ 1.71835491e-26 1.04193003e-25 1.25172882e-09] [-1.71836386e-26 -1.04193146e-25 -1.25172882e-09] [ 2.05465439e-26 1.24583476e-25 1.49669104e-09] [-2.05465233e-26 -1.24583464e-25 -1.49669104e-09] [ 2.05466471e-26 1.24583440e-25 1.49669104e-09] [-2.05465439e-26 -1.24583476e-25 -1.49669104e-09] [ 2.05466265e-26 1.24583428e-25 1.49669104e-09] [-2.05465164e-26 -1.24583428e-25 -1.49669104e-09]] stress = [ 3.10230061e-11 3.10230061e-11 -8.94939880e-11 1.41332858e-25 -2.35707206e-25 7.74071604e-27] energy per atom = -0.6741763067986006 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0