element(s): ['H', 'V'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9333', '1.1441356', '0.50236441', '0.26726221'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25236441 0.39226221]] spacegroup = 141 cell = [[5.9333, 0, 0], [0, 5.9333, 0], [0, 0, 6.7885]] ========================================= Step Time Energy fmax BFGS: 0 13:45:36 -179.764760 8.3538 BFGS: 1 13:45:36 -186.424592 6.8405 BFGS: 2 13:45:36 -190.830315 6.5809 BFGS: 3 13:45:37 -193.688631 6.3359 BFGS: 4 13:45:37 -195.735953 6.0749 BFGS: 5 13:45:37 -197.292387 5.8270 BFGS: 6 13:45:37 -198.533020 5.5943 BFGS: 7 13:45:37 -199.560481 5.3769 BFGS: 8 13:45:37 -200.438979 5.1737 BFGS: 9 13:45:37 -201.210488 4.9832 BFGS: 10 13:45:37 -201.903292 4.8039 BFGS: 11 13:45:37 -202.536867 4.6344 BFGS: 12 13:45:37 -203.124843 4.4734 BFGS: 13 13:45:37 -203.676877 4.3196 BFGS: 14 13:45:37 -204.199878 4.1720 BFGS: 15 13:45:37 -204.698818 4.0298 BFGS: 16 13:45:37 -205.177289 3.8922 BFGS: 17 13:45:37 -205.637882 3.7584 BFGS: 18 13:45:37 -206.082455 3.6279 BFGS: 19 13:45:38 -206.512317 3.5002 BFGS: 20 13:45:38 -206.928370 3.3748 BFGS: 21 13:45:38 -207.331201 3.2513 BFGS: 22 13:45:38 -207.721162 3.1293 BFGS: 23 13:45:38 -208.098417 3.0085 BFGS: 24 13:45:38 -208.462994 2.8886 BFGS: 25 13:45:38 -208.814810 2.7694 BFGS: 26 13:45:38 -209.153703 2.6505 BFGS: 27 13:45:38 -209.479448 2.5319 BFGS: 28 13:45:38 -209.791781 2.4133 BFGS: 29 13:45:38 -210.090403 2.2945 BFGS: 30 13:45:38 -210.375002 2.1754 BFGS: 31 13:45:38 -210.645251 2.0559 BFGS: 32 13:45:38 -210.900825 1.9358 BFGS: 33 13:45:38 -211.141402 1.8151 BFGS: 34 13:45:38 -211.366667 1.6936 BFGS: 35 13:45:38 -211.576323 1.5713 BFGS: 36 13:45:39 -211.770089 1.4482 BFGS: 37 13:45:39 -211.947710 1.3242 BFGS: 38 13:45:39 -212.108955 1.1994 BFGS: 39 13:45:39 -212.253630 1.0737 BFGS: 40 13:45:39 -212.381578 0.9473 BFGS: 41 13:45:39 -212.492696 0.8202 BFGS: 42 13:45:39 -212.586944 0.6925 BFGS: 43 13:45:39 -212.664373 0.5646 BFGS: 44 13:45:39 -212.725167 0.4367 BFGS: 45 13:45:39 -212.769733 0.3200 BFGS: 46 13:45:39 -212.798922 0.4173 BFGS: 47 13:45:39 -212.817536 0.5068 BFGS: 48 13:45:40 -212.827885 0.5889 BFGS: 49 13:45:40 -212.836194 0.5940 BFGS: 50 13:45:40 -212.863173 0.5729 BFGS: 51 13:45:40 -212.887360 0.5365 BFGS: 52 13:45:40 -212.909253 0.4926 BFGS: 53 13:45:40 -212.928962 0.4452 BFGS: 54 13:45:40 -212.946586 0.3965 BFGS: 55 13:45:40 -212.962251 0.3476 BFGS: 56 13:45:40 -212.976092 0.2994 BFGS: 57 13:45:40 -212.988234 0.2524 BFGS: 58 13:45:40 -212.998787 0.2114 BFGS: 59 13:45:40 -213.007843 0.2044 BFGS: 60 13:45:40 -213.015469 0.1922 BFGS: 61 13:45:40 -213.021714 0.1745 BFGS: 62 13:45:40 -213.026601 0.1504 BFGS: 63 13:45:41 -213.030122 0.1182 BFGS: 64 13:45:41 -213.032228 0.0725 BFGS: 65 13:45:41 -213.032832 0.0464 BFGS: 66 13:45:41 -213.033456 0.0180 BFGS: 67 13:45:41 -213.033787 0.0052 BFGS: 68 13:45:41 -213.033841 0.0036 BFGS: 69 13:45:41 -213.033836 0.0016 BFGS: 70 13:45:41 -213.033832 0.0008 BFGS: 71 13:45:41 -213.033829 0.0002 BFGS: 72 13:45:41 -213.033829 0.0001 BFGS: 73 13:45:41 -213.033830 0.0000 BFGS: 74 13:45:42 -213.033830 0.0000 BFGS: 75 13:45:42 -213.033830 0.0000 BFGS: 76 13:45:42 -213.033830 0.0000 BFGS: 77 13:45:42 -213.033830 0.0000 BFGS: 78 13:45:42 -213.033830 0.0000 Minimization converged after 78 steps. Maximum force component: 3.1581249962773614e-10 eV/Angstrom Maximum stress component: 1.0384447539510563e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[1.51544119e-33 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 1.05038795e-32 8.75000000e-01] [2.50000000e-01 1.89653379e-32 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [1.50999066e-32 2.76064211e-01 3.83705914e-01] [5.00000000e-01 2.23935789e-01 8.83705914e-01] [7.23935789e-01 5.00000000e-01 6.33705914e-01] [7.76064211e-01 1.13062592e-33 1.33705914e-01] [5.00000000e-01 2.76064211e-01 3.66294086e-01] [6.88042134e-33 2.23935789e-01 8.66294086e-01] [7.76064211e-01 5.00000000e-01 1.16294086e-01] [7.23935789e-01 2.18830822e-32 6.16294086e-01] [2.76064211e-01 0.00000000e+00 6.16294086e-01] [2.23935789e-01 5.00000000e-01 1.16294086e-01] [2.23935789e-01 0.00000000e+00 1.33705914e-01] [2.76064211e-01 5.00000000e-01 6.33705914e-01] [5.00000000e-01 7.76064211e-01 8.83705914e-01] [1.12327947e-32 7.23935789e-01 3.83705914e-01] [0.00000000e+00 7.76064211e-01 8.66294086e-01] [5.00000000e-01 7.23935789e-01 3.66294086e-01]] cellpar = Cell([[5.2805996625683616, 2.025678580521002e-36, -1.5235842717237432e-38], [-2.2817810119129068e-36, 5.280599662568374, -1.0364529467676972e-17], [-2.045791021791313e-37, -1.1802252783837452e-17, 6.643175544941561]]) forces = [[ 7.81060993e-31 1.62721040e-31 1.63766921e-31] [-1.95265248e-31 -1.30176832e-31 -2.35414949e-31] [-8.79710624e-32 -6.50884161e-31 3.27533842e-31] [ 1.51297927e-68 8.72843983e-49 -4.91300763e-31] [ 2.22479347e-67 -5.20707329e-31 8.18834605e-32] [ 2.81251224e-68 -6.50884161e-32 1.27752689e-49] [ 8.46149409e-31 3.27316493e-49 -1.84237786e-31] [ 1.00865285e-68 5.81895988e-49 -3.27533842e-31] [ 2.60353664e-31 3.83977471e-11 3.15812500e-10] [ 9.76326241e-31 -3.83977471e-11 3.15812500e-10] [-3.83977471e-11 -5.58989045e-28 3.15812500e-10] [ 3.83977471e-11 -5.59770106e-28 3.15812500e-10] [ 1.30176832e-31 3.83977471e-11 -3.15812500e-10] [-1.30176832e-30 -3.83977471e-11 -3.15812500e-10] [ 3.83977471e-11 5.62373642e-28 -3.15812500e-10] [-3.83977471e-11 5.60290813e-28 -3.15812500e-10] [ 3.83977471e-11 5.61332228e-28 -3.15812500e-10] [-3.83977471e-11 5.61332228e-28 -3.15812500e-10] [-3.83977471e-11 -5.60811520e-28 3.15812500e-10] [ 3.83977471e-11 -5.61071874e-28 3.15812500e-10] [ 9.11237825e-31 3.83977471e-11 3.15812500e-10] [ 5.20707329e-31 -3.83977471e-11 3.15812500e-10] [-7.81060993e-31 3.83977471e-11 -3.15812500e-10] [-3.90530497e-31 -3.83977471e-11 -3.15812500e-10]] stress = [-9.32841442e-11 -9.32841442e-11 -1.03844475e-10 1.84306373e-26 -1.40546967e-33 8.05265621e-50] energy per atom = -8.876409571966361 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0