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 15:48:08 -335.279049 0.4948 BFGS: 1 15:48:09 -335.308916 0.4816 BFGS: 2 15:48:10 -335.358639 0.4342 BFGS: 3 15:48:11 -335.367174 0.4161 BFGS: 4 15:48:12 -335.397485 0.3470 BFGS: 5 15:48:14 -335.424198 0.2799 BFGS: 6 15:48:15 -335.448038 0.2145 BFGS: 7 15:48:16 -335.467502 0.1508 BFGS: 8 15:48:18 -335.480138 0.0912 BFGS: 9 15:48:19 -335.483254 0.0577 BFGS: 10 15:48:20 -335.483798 0.0577 BFGS: 11 15:48:21 -335.484582 0.0629 BFGS: 12 15:48:22 -335.485072 0.0646 BFGS: 13 15:48:24 -335.485864 0.0615 BFGS: 14 15:48:25 -335.486440 0.0531 BFGS: 15 15:48:26 -335.486898 0.0426 BFGS: 16 15:48:27 -335.487274 0.0389 BFGS: 17 15:48:28 -335.487759 0.0384 BFGS: 18 15:48:29 -335.488445 0.0496 BFGS: 19 15:48:30 -335.489425 0.0641 BFGS: 20 15:48:31 -335.490567 0.0562 BFGS: 21 15:48:32 -335.491432 0.0293 BFGS: 22 15:48:34 -335.491766 0.0143 BFGS: 23 15:48:36 -335.491838 0.0072 BFGS: 24 15:48:37 -335.491856 0.0048 BFGS: 25 15:48:38 -335.491864 0.0020 BFGS: 26 15:48:39 -335.491866 0.0008 BFGS: 27 15:48:40 -335.491866 0.0003 BFGS: 28 15:48:41 -335.491866 0.0001 BFGS: 29 15:48:42 -335.491866 0.0000 BFGS: 30 15:48:44 -335.491866 0.0000 BFGS: 31 15:48:45 -335.491866 0.0000 BFGS: 32 15:48:46 -335.491866 0.0000 BFGS: 33 15:48:47 -335.491866 0.0000 BFGS: 34 15:48:48 -335.491866 0.0000 BFGS: 35 15:48:49 -335.491866 0.0000 BFGS: 36 15:48:50 -335.491866 0.0000 BFGS: 37 15:48:51 -335.491866 0.0000 BFGS: 38 15:48:52 -335.491866 0.0000 BFGS: 39 15:48:53 -335.491866 0.0000 BFGS: 40 15:48:54 -335.491866 0.0000 BFGS: 41 15:48:55 -335.491866 0.0000 BFGS: 42 15:48:56 -335.491866 0.0000 Minimization converged after 42 steps. Maximum force component: 7.3594821397090946e-09 eV/Angstrom Maximum stress component: 8.949621661077781e-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 = [[2.91524596e-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] [0.00000000e+00 0.00000000e+00 6.72701066e-01] [0.00000000e+00 8.15705326e-31 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] [4.33546805e-31 9.06339251e-31 7.08475569e-01] [0.00000000e+00 3.62535700e-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] [1.77625057e-30 3.08155345e-30 7.67667749e-01] [0.00000000e+00 0.00000000e+00 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] [3.08329706e-31 1.08760710e-30 8.03499902e-01] [0.00000000e+00 5.43803550e-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] [0.00000000e+00 5.43803550e-31 9.10324457e-01] [0.00000000e+00 3.17218738e-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] [6.46580119e-31 1.45014280e-30 9.46859217e-01] [0.00000000e+00 7.93046844e-32 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([[2.512574930684685, 2.8340030294699113e-19, 3.4132679328673895e-17], [-1.2562874653423426, 2.1759537188848608, 1.622136571833684e-16], [5.928481308910942e-16, 3.5785459495910455e-15, 43.00797092328972]]) forces = [[-1.01447623e-25 -6.12357158e-25 -7.35948214e-09] [ 1.01447403e-25 6.12357444e-25 7.35948214e-09] [-1.01447485e-25 -6.12357206e-25 -7.35948214e-09] [ 1.01447623e-25 6.12357158e-25 7.35948214e-09] [-1.01447836e-25 -6.12357146e-25 -7.35948214e-09] [ 1.01447523e-25 6.12357236e-25 7.35948214e-09] [-4.09899266e-26 -2.47424156e-25 -2.97361161e-09] [ 4.09900368e-26 2.47424013e-25 2.97361161e-09] [-4.09900092e-26 -2.47424108e-25 -2.97361161e-09] [ 4.09900643e-26 2.47424013e-25 2.97361161e-09] [-4.09899198e-26 -2.47424156e-25 -2.97361161e-09] [ 4.09900230e-26 2.47424037e-25 2.97361161e-09] [ 2.17274637e-26 1.31152051e-25 1.57622163e-09] [-2.17275463e-26 -1.31152051e-25 -1.57622163e-09] [ 2.17275739e-26 1.31152003e-25 1.57622163e-09] [-2.17274913e-26 -1.31152099e-25 -1.57622163e-09] [ 2.17274637e-26 1.31152051e-25 1.57622163e-09] [-2.17275274e-26 -1.31152057e-25 -1.57622163e-09] [ 1.97215075e-26 1.19043130e-25 1.43069321e-09] [-1.97214387e-26 -1.19043082e-25 -1.43069321e-09] [ 1.97215350e-26 1.19043106e-25 1.43069321e-09] [-1.97213974e-26 -1.19043130e-25 -1.43069321e-09] [ 1.97215075e-26 1.19043130e-25 1.43069321e-09] [-1.97214377e-26 -1.19043083e-25 -1.43069321e-09] [-6.81152759e-26 -4.11157024e-25 -4.94140009e-09] [ 6.81153585e-26 4.11156928e-25 4.94140009e-09] [-6.81152759e-26 -4.11157024e-25 -4.94140009e-09] [ 6.81153448e-26 4.11156905e-25 4.94140009e-09] [-6.81152897e-26 -4.11156952e-25 -4.94140009e-09] [ 6.81153482e-26 4.11156922e-25 4.94140009e-09] [ 1.72540105e-26 1.04148425e-25 1.25168447e-09] [-1.72541068e-26 -1.04148306e-25 -1.25168447e-09] [ 1.72539141e-26 1.04148449e-25 1.25168447e-09] [-1.72539554e-26 -1.04148330e-25 -1.25168447e-09] [ 1.72538866e-26 1.04148449e-25 1.25168447e-09] [-1.72539004e-26 -1.04148425e-25 -1.25168447e-09] [ 2.06316343e-26 1.24536861e-25 1.49671756e-09] [-2.06315448e-26 -1.24536741e-25 -1.49671756e-09] [ 2.06316136e-26 1.24536837e-25 1.49671756e-09] [-2.06317734e-26 -1.24536718e-25 -1.49671756e-09] [ 2.06316274e-26 1.24536813e-25 1.49671756e-09] [-2.06315586e-26 -1.24536718e-25 -1.49671756e-09]] stress = [ 3.10266747e-11 3.10266747e-11 -8.94962166e-11 1.41909278e-25 -2.36705822e-25 -1.28192094e-26] 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