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 12:18:01 -221.822458 93.154544 BFGS: 1 12:18:01 -253.789679 84.931061 BFGS: 2 12:18:01 -269.942480 78.717547 BFGS: 3 12:18:01 -282.030119 73.237866 BFGS: 4 12:18:01 -294.435998 68.164239 BFGS: 5 12:18:01 -306.871943 63.208734 BFGS: 6 12:18:01 -316.962526 58.815256 BFGS: 7 12:18:01 -326.172597 54.729088 BFGS: 8 12:18:01 -334.471861 50.948769 BFGS: 9 12:18:01 -342.016635 47.405608 BFGS: 10 12:18:01 -348.878034 44.098675 BFGS: 11 12:18:01 -355.119247 41.005579 BFGS: 12 12:18:01 -360.808956 38.102577 BFGS: 13 12:18:01 -365.993265 35.371102 BFGS: 14 12:18:01 -370.719418 32.801786 BFGS: 15 12:18:01 -375.025584 30.385307 BFGS: 16 12:18:01 -378.947245 28.103582 BFGS: 17 12:18:01 -382.516359 25.949434 BFGS: 18 12:18:01 -385.761840 23.924051 BFGS: 19 12:18:01 -388.707058 22.004128 BFGS: 20 12:18:01 -391.377249 20.184313 BFGS: 21 12:18:01 -393.793777 18.456952 BFGS: 22 12:18:01 -395.974124 16.824725 BFGS: 23 12:18:01 -397.935702 15.276108 BFGS: 24 12:18:01 -399.691325 13.799464 BFGS: 25 12:18:01 -401.259042 12.402071 BFGS: 26 12:18:01 -402.650718 11.073725 BFGS: 27 12:18:01 -403.877001 9.810987 BFGS: 28 12:18:01 -404.947845 8.606409 BFGS: 29 12:18:01 -405.875240 7.460067 BFGS: 30 12:18:01 -406.667967 6.372574 BFGS: 31 12:18:01 -407.333188 5.330449 BFGS: 32 12:18:01 -407.880047 4.344448 BFGS: 33 12:18:01 -408.314766 3.399999 BFGS: 34 12:18:01 -408.644514 2.501711 BFGS: 35 12:18:01 -408.875442 1.647985 BFGS: 36 12:18:01 -409.014304 0.849636 BFGS: 37 12:18:02 -409.067873 0.173151 BFGS: 38 12:18:02 -409.069576 0.231485 BFGS: 39 12:18:02 -409.070289 0.220688 BFGS: 40 12:18:02 -409.071820 0.128636 BFGS: 41 12:18:02 -409.072359 0.116068 BFGS: 42 12:18:02 -409.072530 0.072187 BFGS: 43 12:18:02 -409.072573 0.036161 BFGS: 44 12:18:02 -409.072600 0.016755 BFGS: 45 12:18:02 -409.072608 0.009186 BFGS: 46 12:18:02 -409.072611 0.007089 BFGS: 47 12:18:02 -409.072611 0.003059 BFGS: 48 12:18:02 -409.072611 0.000613 BFGS: 49 12:18:02 -409.072611 0.000179 BFGS: 50 12:18:02 -409.072611 0.000041 BFGS: 51 12:18:02 -409.072611 0.000003 BFGS: 52 12:18:02 -409.072611 0.000001 BFGS: 53 12:18:02 -409.072611 0.000000 BFGS: 54 12:18:02 -409.072611 0.000000 BFGS: 55 12:18:02 -409.072611 0.000000 BFGS: 56 12:18:02 -409.072611 0.000000 BFGS: 57 12:18:02 -409.072611 0.000000 Minimization converged after 57 steps. Maximum force component: 5.725625723601505e-09 eV/Angstrom Maximum stress component: 8.166621501290663e-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. 0. 0. ] [0.5 0.5 0.5 ] [0.15190774 0.15190774 0. ] [0.84809226 0.84809226 0. ] [0.34809226 0.65190774 0.5 ] [0.65190774 0.34809226 0.5 ] [0.39537233 0.39537233 0. ] [0.60462767 0.60462767 0. ] [0.10462767 0.89537233 0.5 ] [0.89537233 0.10462767 0.5 ] [0.64883449 0.09451578 0. ] [0.35116551 0.90548422 0. ] [0.40548422 0.14883449 0.5 ] [0.59451578 0.85116551 0.5 ] [0.85116551 0.59451578 0.5 ] [0.14883449 0.40548422 0.5 ] [0.09451578 0.64883449 0. ] [0.90548422 0.35116551 0. ]] cellpar = Cell([[9.97140828017891, -1.0595552859017842e-34, -1.5444857227958197e-32], [-1.99402070369168e-34, 9.971408280178911, 5.326294372622094e-17], [-8.798919749053868e-32, 1.8567130589451812e-17, 3.069027463071555]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.36465281e-10 -2.36465281e-10 -1.26309510e-27] [ 2.36465281e-10 2.36465281e-10 1.26309510e-27] [ 2.36465281e-10 -2.36465281e-10 -1.26309510e-27] [-2.36465281e-10 2.36465281e-10 1.26339773e-27] [ 4.51182830e-09 4.51182830e-09 2.41002324e-26] [-4.51182830e-09 -4.51182830e-09 -2.41002324e-26] [-4.51182830e-09 4.51182830e-09 2.41002324e-26] [ 4.51182830e-09 -4.51182830e-09 -2.41002324e-26] [-5.72562572e-09 -6.03529805e-10 -3.22379479e-27] [ 5.72562572e-09 6.03529805e-10 3.22379479e-27] [ 6.03529805e-10 -5.72562572e-09 -3.05838125e-26] [-6.03529805e-10 5.72562572e-09 3.05838125e-26] [ 5.72562572e-09 -6.03529805e-10 -3.22379479e-27] [-5.72562572e-09 6.03529805e-10 3.22379479e-27] [-6.03529805e-10 -5.72562572e-09 -3.05838125e-26] [ 6.03529805e-10 5.72562572e-09 3.05838125e-26]] stress = [-8.16662150e-11 -8.16662150e-11 -6.32515991e-11 3.15230212e-26 -2.16958883e-42 1.48279589e-58] energy per atom = -22.726256187939107 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0