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 02:24:54 -76.922044 2.0296 BFGS: 1 02:24:54 -77.163376 1.9860 BFGS: 2 02:24:54 -77.516324 1.8239 BFGS: 3 02:24:54 -77.778370 1.4022 BFGS: 4 02:24:54 -77.898246 0.7856 BFGS: 5 02:24:54 -77.920983 1.2177 BFGS: 6 02:24:54 -78.009073 1.2147 BFGS: 7 02:24:55 -78.088428 0.9917 BFGS: 8 02:24:55 -78.145405 0.8252 BFGS: 9 02:24:55 -78.187127 0.6096 BFGS: 10 02:24:55 -78.212840 0.4507 BFGS: 11 02:24:55 -78.242093 0.4274 BFGS: 12 02:24:55 -78.269428 0.3798 BFGS: 13 02:24:55 -78.299355 0.4329 BFGS: 14 02:24:55 -78.326897 0.4781 BFGS: 15 02:24:55 -78.363905 0.4931 BFGS: 16 02:24:55 -78.402875 0.5851 BFGS: 17 02:24:55 -78.421819 0.3144 BFGS: 18 02:24:55 -78.434258 0.1835 BFGS: 19 02:24:55 -78.438763 0.1716 BFGS: 20 02:24:55 -78.443108 0.2036 BFGS: 21 02:24:55 -78.448064 0.1775 BFGS: 22 02:24:55 -78.452512 0.1324 BFGS: 23 02:24:55 -78.456090 0.1302 BFGS: 24 02:24:55 -78.459832 0.1266 BFGS: 25 02:24:55 -78.461538 0.0919 BFGS: 26 02:24:55 -78.462499 0.0384 BFGS: 27 02:24:55 -78.462629 0.0251 BFGS: 28 02:24:55 -78.462744 0.0302 BFGS: 29 02:24:55 -78.462880 0.0336 BFGS: 30 02:24:55 -78.463152 0.0515 BFGS: 31 02:24:55 -78.463586 0.0617 BFGS: 32 02:24:55 -78.464092 0.0511 BFGS: 33 02:24:55 -78.464427 0.0356 BFGS: 34 02:24:55 -78.464627 0.0302 BFGS: 35 02:24:56 -78.464712 0.0336 BFGS: 36 02:24:56 -78.464861 0.0355 BFGS: 37 02:24:56 -78.464984 0.0331 BFGS: 38 02:24:56 -78.465133 0.0294 BFGS: 39 02:24:56 -78.465317 0.0311 BFGS: 40 02:24:56 -78.465603 0.0319 BFGS: 41 02:24:56 -78.465965 0.0304 BFGS: 42 02:24:56 -78.466300 0.0226 BFGS: 43 02:24:56 -78.466448 0.0102 BFGS: 44 02:24:56 -78.466468 0.0066 BFGS: 45 02:24:56 -78.466469 0.0016 BFGS: 46 02:24:56 -78.466468 0.0006 BFGS: 47 02:24:56 -78.466467 0.0006 BFGS: 48 02:24:56 -78.466467 0.0006 BFGS: 49 02:24:56 -78.466468 0.0005 BFGS: 50 02:24:56 -78.466468 0.0004 BFGS: 51 02:24:56 -78.466468 0.0005 BFGS: 52 02:24:56 -78.466468 0.0005 BFGS: 53 02:24:56 -78.466469 0.0004 BFGS: 54 02:24:56 -78.466468 0.0002 BFGS: 55 02:24:56 -78.466468 0.0001 BFGS: 56 02:24:56 -78.466468 0.0000 BFGS: 57 02:24:56 -78.466468 0.0000 BFGS: 58 02:24:56 -78.466468 0.0000 BFGS: 59 02:24:56 -78.466468 0.0000 BFGS: 60 02:24:56 -78.466468 0.0000 BFGS: 61 02:24:56 -78.466468 0.0000 BFGS: 62 02:24:56 -78.466468 0.0000 Minimization converged after 62 steps. Maximum force component: 8.928771876826987e-09 eV/Angstrom Maximum stress component: 2.2001995360925383e-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([[5.299765650660818, 1.3501288316835595e-18, 0.21509187890139492], [1.4413383971718663e-18, 4.347870995506908, 1.1789014819891053e-17], [-1.8032918099779789, 1.2390449722828407e-17, 4.986075453686396]]) forces = [[ 1.41103883e-09 -7.27619504e-10 -5.73498347e-10] [-1.41103883e-09 -7.27619504e-10 5.73498347e-10] [-1.41103883e-09 7.27619504e-10 5.73498347e-10] [ 1.41103883e-09 7.27619504e-10 -5.73498347e-10] [ 3.87834141e-09 3.68868178e-09 -1.53414316e-09] [-3.87834141e-09 3.68868178e-09 1.53414316e-09] [-3.87834141e-09 -3.68868178e-09 1.53414316e-09] [ 3.87834141e-09 -3.68868178e-09 -1.53414316e-09] [ 2.70066060e-09 -2.67288804e-09 8.92877188e-09] [-2.70066060e-09 -2.67288804e-09 -8.92877188e-09] [-2.70066060e-09 2.67288804e-09 -8.92877188e-09] [ 2.70066060e-09 2.67288804e-09 8.92877188e-09]] stress = [-1.07286512e-10 -2.20019954e-10 -1.68429898e-10 -3.29159470e-29 5.52728868e-11 -8.56548715e-30] energy per atom = -6.467484602840816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0