element(s): ['O', 'V'] AFLOW prototype label: AB8_tP18_136_a_2fi Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0337', '0.33233337', '0.15563843', '0.38081249', '0.62755526', '0.11243537'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.15563843 0.15563843 0. ] [0.38081249 0.38081249 0. ] [0.62755526 0.11243537 0. ]] spacegroup = 136 cell = [[9.0337, 0, 0], [0, 9.0337, 0], [0, 0, 3.0022]] ========================================= Step Time Energy fmax BFGS: 0 18:00:24 -221.822458 93.154544 BFGS: 1 18:00:24 -253.789679 84.931061 BFGS: 2 18:00:24 -269.942480 78.717547 BFGS: 3 18:00:24 -282.030119 73.237866 BFGS: 4 18:00:25 -294.435998 68.164239 BFGS: 5 18:00:25 -306.871943 63.208734 BFGS: 6 18:00:25 -316.962526 58.815256 BFGS: 7 18:00:25 -326.172597 54.729088 BFGS: 8 18:00:25 -334.471861 50.948769 BFGS: 9 18:00:25 -342.016635 47.405608 BFGS: 10 18:00:26 -348.878034 44.098675 BFGS: 11 18:00:26 -355.119247 41.005579 BFGS: 12 18:00:26 -360.808956 38.102577 BFGS: 13 18:00:27 -365.993265 35.371102 BFGS: 14 18:00:27 -370.719418 32.801786 BFGS: 15 18:00:27 -375.025584 30.385307 BFGS: 16 18:00:28 -378.947245 28.103582 BFGS: 17 18:00:28 -382.516359 25.949434 BFGS: 18 18:00:28 -385.761840 23.924051 BFGS: 19 18:00:28 -388.707058 22.004128 BFGS: 20 18:00:28 -391.377249 20.184313 BFGS: 21 18:00:28 -393.793777 18.456952 BFGS: 22 18:00:28 -395.974124 16.824725 BFGS: 23 18:00:29 -397.935702 15.276108 BFGS: 24 18:00:29 -399.691325 13.799464 BFGS: 25 18:00:29 -401.259042 12.402071 BFGS: 26 18:00:29 -402.650718 11.073725 BFGS: 27 18:00:29 -403.877001 9.810987 BFGS: 28 18:00:29 -404.947845 8.606409 BFGS: 29 18:00:29 -405.875240 7.460067 BFGS: 30 18:00:29 -406.667967 6.372574 BFGS: 31 18:00:29 -407.333188 5.330449 BFGS: 32 18:00:29 -407.880047 4.344448 BFGS: 33 18:00:30 -408.314766 3.399999 BFGS: 34 18:00:30 -408.644514 2.501711 BFGS: 35 18:00:30 -408.875442 1.647985 BFGS: 36 18:00:30 -409.014304 0.849636 BFGS: 37 18:00:30 -409.067873 0.173151 BFGS: 38 18:00:30 -409.069576 0.231485 BFGS: 39 18:00:30 -409.070289 0.220688 BFGS: 40 18:00:30 -409.071820 0.128636 BFGS: 41 18:00:30 -409.072359 0.116068 BFGS: 42 18:00:31 -409.072530 0.072187 BFGS: 43 18:00:31 -409.072573 0.036161 BFGS: 44 18:00:31 -409.072600 0.016755 BFGS: 45 18:00:31 -409.072608 0.009186 BFGS: 46 18:00:31 -409.072611 0.007089 BFGS: 47 18:00:31 -409.072611 0.003059 BFGS: 48 18:00:31 -409.072611 0.000613 BFGS: 49 18:00:31 -409.072611 0.000179 BFGS: 50 18:00:31 -409.072611 0.000041 BFGS: 51 18:00:31 -409.072611 0.000003 BFGS: 52 18:00:31 -409.072611 0.000001 BFGS: 53 18:00:31 -409.072611 0.000000 BFGS: 54 18:00:31 -409.072611 0.000000 BFGS: 55 18:00:31 -409.072611 0.000000 BFGS: 56 18:00:31 -409.072611 0.000000 BFGS: 57 18:00:31 -409.072611 0.000000 Minimization converged after 57 steps. Maximum force component: 5.725327891950126e-09 eV/Angstrom Maximum stress component: 8.16787234292911e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.51907745e-01 1.51907745e-01 0.00000000e+00] [8.48092255e-01 8.48092255e-01 0.00000000e+00] [3.48092255e-01 6.51907745e-01 5.00000000e-01] [6.51907745e-01 3.48092255e-01 5.00000000e-01] [3.95372326e-01 3.95372326e-01 6.02436038e-33] [6.04627674e-01 6.04627674e-01 0.00000000e+00] [1.04627674e-01 8.95372326e-01 5.00000000e-01] [8.95372326e-01 1.04627674e-01 5.00000000e-01] [6.48834485e-01 9.45157807e-02 1.63159760e-33] [3.51165515e-01 9.05484219e-01 2.00812013e-33] [4.05484219e-01 1.48834485e-01 5.00000000e-01] [5.94515781e-01 8.51165515e-01 5.00000000e-01] [8.51165515e-01 5.94515781e-01 5.00000000e-01] [1.48834485e-01 4.05484219e-01 5.00000000e-01] [9.45157807e-02 6.48834485e-01 8.03248051e-33] [9.05484219e-01 3.51165515e-01 6.52639042e-33]] cellpar = Cell([[9.971408280178908, 1.7920187711766827e-35, 6.363256980664682e-33], [-7.050163374660334e-36, 9.971408280178908, -3.3479405334967535e-17], [-1.2056389435395693e-31, -1.1656823754191595e-17, 3.0690274630715533]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.36251853e-10 -2.36251853e-10 7.93225121e-28] [ 2.36251853e-10 2.36251853e-10 -7.93225121e-28] [ 2.36251853e-10 -2.36251853e-10 7.93225121e-28] [-2.36251853e-10 2.36251853e-10 -7.93225121e-28] [ 4.51155982e-09 4.51155982e-09 -1.51477440e-26] [-4.51155982e-09 -4.51155982e-09 1.51477440e-26] [-4.51155982e-09 4.51155982e-09 -1.51477440e-26] [ 4.51155982e-09 -4.51155982e-09 1.51477440e-26] [-5.72532789e-09 -6.03307416e-10 2.02683949e-27] [ 5.72532789e-09 6.03307416e-10 -2.02623423e-27] [ 6.03307416e-10 -5.72532789e-09 1.92224140e-26] [-6.03307416e-10 5.72532789e-09 -1.92230192e-26] [ 5.72532789e-09 -6.03307416e-10 2.02562897e-27] [-5.72532789e-09 6.03307416e-10 -2.02683949e-27] [-6.03307416e-10 -5.72532789e-09 1.92230192e-26] [ 6.03307416e-10 5.72532789e-09 -1.92218087e-26]] stress = [-8.16787234e-11 -8.16787234e-11 -6.32653624e-11 -1.62343242e-27 8.05551258e-34 2.06710058e-50] energy per atom = -22.726256187939086 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0