element(s): ['O', 'V'] AFLOW prototype label: A2B_mP12_14_2e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0654', '0.74366076', '0.89651136', '123.9168', '0.89973026', '0.20174019', '0.80061207', '0.60008995', '0.7006423', '0.70133933', '0.75025857', '0.99842586', '0.99817603'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.10026974 0.79825981 0.90088181] [0.39991005 0.2993577 0.10124938] [0.24974143 0.00157414 0.24791746]] spacegroup = 14 cell = [[5.4361, 0, 0], [0, 4.5106, 0], [-2.0538994378613, 0, 5.0348861346761]] ========================================= Step Time Energy fmax BFGS: 0 14:54:09 -76.922044 2.029610 BFGS: 1 14:54:09 -77.163376 1.986042 BFGS: 2 14:54:09 -77.516324 1.823935 BFGS: 3 14:54:09 -77.778370 1.402206 BFGS: 4 14:54:09 -77.898246 0.785612 BFGS: 5 14:54:09 -77.920983 1.217661 BFGS: 6 14:54:09 -78.009073 1.214741 BFGS: 7 14:54:09 -78.088428 0.991653 BFGS: 8 14:54:09 -78.145405 0.825185 BFGS: 9 14:54:09 -78.187127 0.609619 BFGS: 10 14:54:09 -78.212840 0.450698 BFGS: 11 14:54:09 -78.242093 0.427405 BFGS: 12 14:54:09 -78.269428 0.379761 BFGS: 13 14:54:09 -78.299355 0.432923 BFGS: 14 14:54:09 -78.326897 0.478133 BFGS: 15 14:54:09 -78.363905 0.493140 BFGS: 16 14:54:09 -78.402875 0.585073 BFGS: 17 14:54:09 -78.421819 0.314379 BFGS: 18 14:54:09 -78.434258 0.183525 BFGS: 19 14:54:09 -78.438763 0.171627 BFGS: 20 14:54:09 -78.443108 0.203561 BFGS: 21 14:54:09 -78.448064 0.177510 BFGS: 22 14:54:09 -78.452512 0.132378 BFGS: 23 14:54:09 -78.456090 0.130205 BFGS: 24 14:54:10 -78.459832 0.126582 BFGS: 25 14:54:10 -78.461538 0.091903 BFGS: 26 14:54:10 -78.462499 0.038439 BFGS: 27 14:54:10 -78.462629 0.025069 BFGS: 28 14:54:10 -78.462744 0.030154 BFGS: 29 14:54:10 -78.462880 0.033601 BFGS: 30 14:54:10 -78.463152 0.051516 BFGS: 31 14:54:10 -78.463586 0.061696 BFGS: 32 14:54:10 -78.464092 0.051076 BFGS: 33 14:54:10 -78.464427 0.035562 BFGS: 34 14:54:10 -78.464627 0.030238 BFGS: 35 14:54:10 -78.464712 0.033577 BFGS: 36 14:54:10 -78.464861 0.035549 BFGS: 37 14:54:10 -78.464984 0.033131 BFGS: 38 14:54:10 -78.465133 0.029398 BFGS: 39 14:54:10 -78.465317 0.031061 BFGS: 40 14:54:10 -78.465603 0.031941 BFGS: 41 14:54:10 -78.465965 0.030408 BFGS: 42 14:54:10 -78.466300 0.022557 BFGS: 43 14:54:10 -78.466448 0.010185 BFGS: 44 14:54:10 -78.466468 0.006560 BFGS: 45 14:54:10 -78.466469 0.001596 BFGS: 46 14:54:10 -78.466468 0.000613 BFGS: 47 14:54:10 -78.466467 0.000629 BFGS: 48 14:54:10 -78.466467 0.000586 BFGS: 49 14:54:10 -78.466468 0.000455 BFGS: 50 14:54:10 -78.466468 0.000417 BFGS: 51 14:54:10 -78.466468 0.000457 BFGS: 52 14:54:10 -78.466468 0.000466 BFGS: 53 14:54:10 -78.466469 0.000386 BFGS: 54 14:54:11 -78.466468 0.000201 BFGS: 55 14:54:11 -78.466468 0.000057 BFGS: 56 14:54:11 -78.466468 0.000010 BFGS: 57 14:54:11 -78.466468 0.000003 BFGS: 58 14:54:11 -78.466468 0.000001 BFGS: 59 14:54:11 -78.466468 0.000000 BFGS: 60 14:54:11 -78.466468 0.000000 BFGS: 61 14:54:11 -78.466468 0.000000 BFGS: 62 14:54:11 -78.466468 0.000000 Minimization converged after 62 steps. Maximum force component: 8.928689127555102e-09 eV/Angstrom Maximum stress component: 2.2001061337681172e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] basis = [[8.87925854e-02 7.95926052e-01 9.19214241e-01] [9.11207415e-01 2.95926052e-01 5.80785759e-01] [9.11207415e-01 2.04073948e-01 8.07857585e-02] [8.87925854e-02 7.04073948e-01 4.19214241e-01] [3.95306359e-01 3.37928281e-01 1.13636377e-01] [6.04693641e-01 8.37928281e-01 3.86363623e-01] [6.04693641e-01 6.62071719e-01 8.86363623e-01] [3.95306359e-01 1.62071719e-01 6.13636377e-01] [2.50648969e-01 9.99768751e-01 2.52126718e-01] [7.49351031e-01 4.99768751e-01 2.47873282e-01] [7.49351031e-01 2.31249141e-04 7.47873282e-01] [2.50648969e-01 5.00231249e-01 7.52126718e-01]] cellpar = Cell([[5.299765650660828, 9.96231067788022e-19, 0.21509187890134415], [1.1362102912998878e-18, 4.3478709955068995, 3.6002199154295925e-18], [-1.8032918099779394, 3.2410219585553145e-18, 4.986075453686419]]) forces = [[ 1.41106248e-09 -7.27619932e-10 -5.73507544e-10] [-1.41106248e-09 -7.27619932e-10 5.73507544e-10] [-1.41106248e-09 7.27619932e-10 5.73507544e-10] [ 1.41106248e-09 7.27619932e-10 -5.73507544e-10] [ 3.87832556e-09 3.68867134e-09 -1.53413239e-09] [-3.87832556e-09 3.68867134e-09 1.53413239e-09] [-3.87832556e-09 -3.68867134e-09 1.53413239e-09] [ 3.87832556e-09 -3.68867134e-09 -1.53413239e-09] [ 2.70048610e-09 -2.67298286e-09 8.92868913e-09] [-2.70048610e-09 -2.67298286e-09 -8.92868913e-09] [-2.70048610e-09 2.67298286e-09 -8.92868913e-09] [ 2.70048610e-09 2.67298286e-09 8.92868913e-09]] stress = [-1.07276758e-10 -2.20010613e-10 -1.68418440e-10 -2.59473690e-29 5.52739015e-11 -6.75316929e-30] energy per atom = -6.4674846028408295 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0