element(s): ['O', 'V'] AFLOW prototype label: A3B7_mC20_12_ai_d3i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.9013', '0.30216234', '0.79687516', '90.1507', '0.72408281', '0.85737421', '0.62842152', '0.11608616', '0.91416338', '0.24730616', '0.20031262', '0.38643084'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0. 0. 0. ] [0.58145702 0. 0.85737421] [0. 0. 0.5 ] [0.74450768 0. 0.11608616] [0.16146954 0. 0.24730616] [0.58674346 0. 0.38643084]] spacegroup = 12 cell = [[9.9013, 0, 0], [0, 2.9918, 0], [-9.9220826172597, 0, 7.8900909231943]] ========================================= Step Time Energy fmax BFGS: 0 11:25:39 -331.864371 82.478381 BFGS: 1 11:25:39 -369.797242 61.325552 BFGS: 2 11:25:39 -389.911993 53.575059 BFGS: 3 11:25:39 -400.500946 45.994452 BFGS: 4 11:25:39 -407.137960 43.402915 BFGS: 5 11:25:39 -412.205201 40.995139 BFGS: 6 11:25:40 -416.651036 39.012589 BFGS: 7 11:25:40 -420.908272 37.405091 BFGS: 8 11:25:40 -424.599152 35.790634 BFGS: 9 11:25:40 -427.921619 34.409860 BFGS: 10 11:25:41 -430.948217 33.117152 BFGS: 11 11:25:41 -433.714418 31.978060 BFGS: 12 11:25:41 -436.206735 30.905163 BFGS: 13 11:25:41 -438.524311 29.940657 BFGS: 14 11:25:41 -440.655774 29.035478 BFGS: 15 11:25:41 -442.650133 28.186463 BFGS: 16 11:25:41 -444.517608 27.381447 BFGS: 17 11:25:41 -446.280701 26.624537 BFGS: 18 11:25:41 -447.946250 25.902651 BFGS: 19 11:25:41 -449.530129 25.201515 BFGS: 20 11:25:41 -451.038351 24.539383 BFGS: 21 11:25:41 -452.476678 23.878933 BFGS: 22 11:25:41 -453.854512 23.233595 BFGS: 23 11:25:41 -455.176838 22.602280 BFGS: 24 11:25:42 -456.448013 21.979324 BFGS: 25 11:25:42 -457.670814 21.363795 BFGS: 26 11:25:42 -458.848967 20.755919 BFGS: 27 11:25:42 -459.984918 20.161461 BFGS: 28 11:25:42 -461.080199 19.556758 BFGS: 29 11:25:42 -462.139619 18.968689 BFGS: 30 11:25:42 -463.160396 18.371250 BFGS: 31 11:25:42 -464.147540 17.771479 BFGS: 32 11:25:42 -465.100689 17.170065 BFGS: 33 11:25:43 -466.021399 16.576237 BFGS: 34 11:25:43 -466.909888 15.968315 BFGS: 35 11:25:43 -467.768260 15.359898 BFGS: 36 11:25:43 -468.596014 14.751392 BFGS: 37 11:25:43 -469.394173 14.136328 BFGS: 38 11:25:43 -470.162826 13.517425 BFGS: 39 11:25:43 -470.902546 12.895729 BFGS: 40 11:25:43 -471.613433 12.270931 BFGS: 41 11:25:43 -472.295712 11.643501 BFGS: 42 11:25:44 -472.949446 11.013612 BFGS: 43 11:25:44 -473.574672 10.381669 BFGS: 44 11:25:44 -474.171339 9.748030 BFGS: 45 11:25:44 -474.739336 9.113144 BFGS: 46 11:25:44 -475.278482 8.477467 BFGS: 47 11:25:44 -475.788525 7.841499 BFGS: 48 11:25:44 -476.269140 7.205751 BFGS: 49 11:25:44 -476.719927 6.585995 BFGS: 50 11:25:44 -477.140403 6.154047 BFGS: 51 11:25:44 -477.529997 5.718012 BFGS: 52 11:25:44 -477.888040 5.276518 BFGS: 53 11:25:44 -478.213746 4.827867 BFGS: 54 11:25:45 -478.506197 4.369856 BFGS: 55 11:25:45 -478.764300 3.899469 BFGS: 56 11:25:45 -478.986734 3.412275 BFGS: 57 11:25:45 -479.171848 2.901166 BFGS: 58 11:25:45 -479.317463 2.353179 BFGS: 59 11:25:45 -479.420404 1.739041 BFGS: 60 11:25:45 -479.472878 1.044802 BFGS: 61 11:25:45 -479.488911 0.779140 BFGS: 62 11:25:45 -479.527570 0.430240 BFGS: 63 11:25:45 -479.541557 0.203999 BFGS: 64 11:25:45 -479.544774 0.140988 BFGS: 65 11:25:45 -479.545004 0.066793 BFGS: 66 11:25:45 -479.545063 0.036579 BFGS: 67 11:25:45 -479.545123 0.024217 BFGS: 68 11:25:45 -479.545150 0.028208 BFGS: 69 11:25:46 -479.545158 0.019825 BFGS: 70 11:25:46 -479.545161 0.010386 BFGS: 71 11:25:46 -479.545163 0.004693 BFGS: 72 11:25:46 -479.545164 0.003157 BFGS: 73 11:25:46 -479.545164 0.001079 BFGS: 74 11:25:46 -479.545164 0.000550 BFGS: 75 11:25:46 -479.545164 0.000438 BFGS: 76 11:25:46 -479.545164 0.000659 BFGS: 77 11:25:46 -479.545164 0.000383 BFGS: 78 11:25:46 -479.545164 0.000083 BFGS: 79 11:25:46 -479.545164 0.000008 BFGS: 80 11:25:46 -479.545164 0.000003 BFGS: 81 11:25:46 -479.545164 0.000000 BFGS: 82 11:25:46 -479.545164 0.000000 BFGS: 83 11:25:46 -479.545164 0.000000 BFGS: 84 11:25:47 -479.545164 0.000000 Minimization converged after 84 steps. Maximum force component: 9.034358258133875e-09 eV/Angstrom Maximum stress component: 5.65859214728918e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0. 0. 0. ] [0.5 0.5 1. ] [0.56754917 0. 0.85621178] [0.43245083 0. 0.14378822] [0.06754917 0.5 0.85621178] [0.93245083 0.5 0.14378822] [0. 0. 0.5 ] [0.5 0.5 0.5 ] [0.71758554 0. 0.07432233] [0.28241446 0. 0.92567767] [0.21758554 0.5 0.07432233] [0.78241446 0.5 0.92567767] [0.15089445 0. 0.21881694] [0.84910555 0. 0.78118306] [0.65089445 0.5 0.21881694] [0.34910555 0.5 0.78118306] [0.57404595 0. 0.35961488] [0.42595405 0. 0.64038512] [0.07404595 0.5 0.35961488] [0.92595405 0.5 0.64038512]] cellpar = Cell([[9.925164148395442, 2.499492375404249e-17, -0.4487520466880038], [9.553813543986412e-18, 2.9983304529796326, -2.608573194278691e-17], [-10.371578024866114, -9.623313370797926e-17, 9.417442332443699]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.03435826e-09 5.85706394e-27 -3.24278682e-09] [ 9.03435826e-09 -5.85684220e-27 3.24278682e-09] [-9.03435826e-09 5.85706394e-27 -3.24278682e-09] [ 9.03435826e-09 -5.85706394e-27 3.24278682e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.85254173e-09 -5.11778824e-28 -1.55113651e-09] [ 5.85254173e-09 5.11778824e-28 1.55113651e-09] [-5.85254173e-09 -5.11778824e-28 -1.55113651e-09] [ 5.85254173e-09 5.11778824e-28 1.55113651e-09] [-2.72050296e-09 5.40825376e-27 -1.44163892e-09] [ 2.72050296e-09 -5.40825376e-27 1.44163892e-09] [-2.72050296e-09 5.40825376e-27 -1.44163892e-09] [ 2.72050296e-09 -5.40825376e-27 1.44163892e-09] [ 1.37256922e-09 -3.45773667e-26 4.79213860e-09] [-1.37256922e-09 3.45773667e-26 -4.79213860e-09] [ 1.37256922e-09 -3.45773667e-26 4.79213860e-09] [-1.37256922e-09 3.45773667e-26 -4.79213860e-09]] stress = [-2.13248436e-11 5.65859215e-11 -2.50151330e-11 1.16056104e-26 -5.06220793e-11 2.32232726e-26] energy per atom = -23.97725821327286 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B7_mC20_12_ai_d3i, while relaxed is A3B7_mC20_12_ai_c3i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.