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 16:17:34 -179.764760 8.353824 BFGS: 1 16:17:34 -186.424592 6.840539 BFGS: 2 16:17:34 -190.830315 6.580932 BFGS: 3 16:17:34 -193.688631 6.335931 BFGS: 4 16:17:34 -195.735953 6.074886 BFGS: 5 16:17:35 -197.292387 5.826967 BFGS: 6 16:17:35 -198.533020 5.594336 BFGS: 7 16:17:35 -199.560481 5.376919 BFGS: 8 16:17:35 -200.438979 5.173670 BFGS: 9 16:17:35 -201.210488 4.983165 BFGS: 10 16:17:35 -201.903292 4.803892 BFGS: 11 16:17:35 -202.536867 4.634399 BFGS: 12 16:17:35 -203.124843 4.473356 BFGS: 13 16:17:35 -203.676877 4.319584 BFGS: 14 16:17:35 -204.199878 4.172049 BFGS: 15 16:17:35 -204.698818 4.029849 BFGS: 16 16:17:35 -205.177289 3.892203 BFGS: 17 16:17:35 -205.637882 3.758434 BFGS: 18 16:17:35 -206.082455 3.627948 BFGS: 19 16:17:35 -206.512317 3.500224 BFGS: 20 16:17:35 -206.928370 3.374804 BFGS: 21 16:17:35 -207.331201 3.251278 BFGS: 22 16:17:35 -207.721162 3.129280 BFGS: 23 16:17:35 -208.098417 3.008483 BFGS: 24 16:17:35 -208.462994 2.888597 BFGS: 25 16:17:36 -208.814810 2.769358 BFGS: 26 16:17:36 -209.153703 2.650531 BFGS: 27 16:17:36 -209.479448 2.531902 BFGS: 28 16:17:36 -209.791781 2.413285 BFGS: 29 16:17:36 -210.090403 2.294510 BFGS: 30 16:17:36 -210.375002 2.175429 BFGS: 31 16:17:36 -210.645251 2.055905 BFGS: 32 16:17:36 -210.900825 1.935821 BFGS: 33 16:17:36 -211.141402 1.815078 BFGS: 34 16:17:36 -211.366667 1.693598 BFGS: 35 16:17:36 -211.576323 1.571319 BFGS: 36 16:17:36 -211.770089 1.448202 BFGS: 37 16:17:36 -211.947710 1.324226 BFGS: 38 16:17:36 -212.108955 1.199391 BFGS: 39 16:17:36 -212.253630 1.073725 BFGS: 40 16:17:36 -212.381578 0.947284 BFGS: 41 16:17:37 -212.492696 0.820165 BFGS: 42 16:17:37 -212.586944 0.692516 BFGS: 43 16:17:37 -212.664373 0.564572 BFGS: 44 16:17:37 -212.725167 0.436693 BFGS: 45 16:17:37 -212.769733 0.320012 BFGS: 46 16:17:37 -212.798922 0.417252 BFGS: 47 16:17:37 -212.817536 0.506783 BFGS: 48 16:17:37 -212.827885 0.588896 BFGS: 49 16:17:37 -212.836194 0.593963 BFGS: 50 16:17:37 -212.863173 0.572949 BFGS: 51 16:17:37 -212.887360 0.536506 BFGS: 52 16:17:37 -212.909253 0.492630 BFGS: 53 16:17:37 -212.928962 0.445227 BFGS: 54 16:17:37 -212.946586 0.396463 BFGS: 55 16:17:37 -212.962251 0.347603 BFGS: 56 16:17:37 -212.976092 0.299420 BFGS: 57 16:17:38 -212.988234 0.252409 BFGS: 58 16:17:38 -212.998787 0.211362 BFGS: 59 16:17:38 -213.007843 0.204366 BFGS: 60 16:17:38 -213.015469 0.192227 BFGS: 61 16:17:38 -213.021714 0.174524 BFGS: 62 16:17:38 -213.026601 0.150440 BFGS: 63 16:17:38 -213.030122 0.118196 BFGS: 64 16:17:38 -213.032228 0.072549 BFGS: 65 16:17:38 -213.032832 0.046385 BFGS: 66 16:17:38 -213.033456 0.018002 BFGS: 67 16:17:38 -213.033787 0.005156 BFGS: 68 16:17:38 -213.033841 0.003572 BFGS: 69 16:17:38 -213.033836 0.001637 BFGS: 70 16:17:38 -213.033832 0.000803 BFGS: 71 16:17:38 -213.033829 0.000239 BFGS: 72 16:17:38 -213.033829 0.000071 BFGS: 73 16:17:39 -213.033830 0.000017 BFGS: 74 16:17:39 -213.033830 0.000009 BFGS: 75 16:17:39 -213.033830 0.000002 BFGS: 76 16:17:39 -213.033830 0.000000 BFGS: 77 16:17:39 -213.033830 0.000000 BFGS: 78 16:17:39 -213.033830 0.000000 Minimization converged after 78 steps. Maximum force component: 3.1581945701247677e-10 eV/Angstrom Maximum stress component: 1.0384433843030756e-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 = [[0.00000000e+00 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 2.01324357e-32 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [7.06236040e-33 7.50000000e-01 1.25000000e-01] [2.28886126e-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 0.00000000e+00 1.33705914e-01] [5.00000000e-01 2.76064211e-01 3.66294086e-01] [4.06540142e-33 2.23935789e-01 8.66294086e-01] [7.76064211e-01 5.00000000e-01 1.16294086e-01] [7.23935789e-01 0.00000000e+00 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] [1.56764013e-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([[5.280599662568372, 5.102693879783929e-36, 2.1023887578431354e-38], [-4.6061831855752544e-36, 5.280599662568366, -1.1328219551828157e-18], [2.8229800772651473e-37, -4.739810865423509e-19, 6.64317554494156]]) forces = [[ 2.60353664e-31 8.76340193e-51 -1.22825191e-31] [-1.39183664e-68 2.33690718e-50 -3.27533842e-31] [-8.94965721e-32 -5.20707329e-31 2.04708651e-31] [-2.84761820e-32 6.50884161e-32 2.04708651e-31] [ 6.50884161e-32 5.20707329e-31 -3.27533842e-31] [ 6.77881872e-67 -7.81060993e-31 -8.06040315e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.30176832e-31 3.84126188e-11 3.15819457e-10] [-1.30176832e-31 -3.84126188e-11 3.15819457e-10] [-3.84126188e-11 -2.20125598e-29 3.15819457e-10] [ 3.84126188e-11 -2.27936208e-29 3.15819457e-10] [-2.60353664e-31 3.84126188e-11 -3.15819457e-10] [-5.20707329e-31 -3.84126188e-11 -3.15819457e-10] [ 3.84126188e-11 2.21427367e-29 -3.15819457e-10] [-3.84126188e-11 2.27936208e-29 -3.15819457e-10] [ 3.84126188e-11 2.24274985e-29 -3.15819457e-10] [-3.84126188e-11 2.25332672e-29 -3.15819457e-10] [-3.84126188e-11 -2.28912535e-29 3.15819457e-10] [ 3.84126188e-11 -2.20125598e-29 3.15819457e-10] [-1.30176832e-31 3.84126188e-11 3.15819457e-10] [-1.30176832e-31 -3.84126188e-11 3.15819457e-10] [-2.60353664e-31 3.84126188e-11 -3.15819457e-10] [-2.60353664e-31 -3.84126188e-11 -3.15819457e-10]] stress = [-9.32814993e-11 -9.32814993e-11 -1.03844338e-10 3.76815395e-27 -1.40546967e-33 -3.52486359e-50] energy per atom = -8.876409571966356 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0