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 01:16:52 -331.864371 82.4784 BFGS: 1 01:16:52 -369.797242 61.3256 BFGS: 2 01:16:52 -389.911993 53.5751 BFGS: 3 01:16:52 -400.500946 45.9945 BFGS: 4 01:16:52 -407.137960 43.4029 BFGS: 5 01:16:52 -412.205201 40.9951 BFGS: 6 01:16:52 -416.651036 39.0126 BFGS: 7 01:16:52 -420.908272 37.4051 BFGS: 8 01:16:52 -424.599152 35.7906 BFGS: 9 01:16:52 -427.921619 34.4099 BFGS: 10 01:16:52 -430.948217 33.1172 BFGS: 11 01:16:52 -433.714418 31.9781 BFGS: 12 01:16:52 -436.206735 30.9052 BFGS: 13 01:16:52 -438.524311 29.9407 BFGS: 14 01:16:52 -440.655774 29.0355 BFGS: 15 01:16:52 -442.650133 28.1865 BFGS: 16 01:16:52 -444.517608 27.3814 BFGS: 17 01:16:52 -446.280701 26.6245 BFGS: 18 01:16:52 -447.946250 25.9027 BFGS: 19 01:16:52 -449.530129 25.2015 BFGS: 20 01:16:52 -451.038351 24.5394 BFGS: 21 01:16:52 -452.476678 23.8789 BFGS: 22 01:16:52 -453.854512 23.2336 BFGS: 23 01:16:52 -455.176838 22.6023 BFGS: 24 01:16:52 -456.448013 21.9793 BFGS: 25 01:16:52 -457.670814 21.3638 BFGS: 26 01:16:52 -458.848967 20.7559 BFGS: 27 01:16:52 -459.984918 20.1615 BFGS: 28 01:16:52 -461.080199 19.5568 BFGS: 29 01:16:52 -462.139619 18.9687 BFGS: 30 01:16:52 -463.160396 18.3712 BFGS: 31 01:16:52 -464.147540 17.7715 BFGS: 32 01:16:52 -465.100689 17.1701 BFGS: 33 01:16:52 -466.021399 16.5762 BFGS: 34 01:16:52 -466.909888 15.9683 BFGS: 35 01:16:53 -467.768260 15.3599 BFGS: 36 01:16:53 -468.596014 14.7514 BFGS: 37 01:16:53 -469.394173 14.1363 BFGS: 38 01:16:53 -470.162826 13.5174 BFGS: 39 01:16:53 -470.902546 12.8957 BFGS: 40 01:16:53 -471.613433 12.2709 BFGS: 41 01:16:53 -472.295712 11.6435 BFGS: 42 01:16:53 -472.949446 11.0136 BFGS: 43 01:16:53 -473.574672 10.3817 BFGS: 44 01:16:53 -474.171339 9.7480 BFGS: 45 01:16:53 -474.739336 9.1131 BFGS: 46 01:16:53 -475.278482 8.4775 BFGS: 47 01:16:53 -475.788525 7.8415 BFGS: 48 01:16:53 -476.269140 7.2058 BFGS: 49 01:16:53 -476.719927 6.5860 BFGS: 50 01:16:53 -477.140403 6.1540 BFGS: 51 01:16:53 -477.529997 5.7180 BFGS: 52 01:16:53 -477.888040 5.2765 BFGS: 53 01:16:53 -478.213746 4.8279 BFGS: 54 01:16:53 -478.506197 4.3699 BFGS: 55 01:16:53 -478.764300 3.8995 BFGS: 56 01:16:53 -478.986734 3.4123 BFGS: 57 01:16:53 -479.171848 2.9012 BFGS: 58 01:16:53 -479.317463 2.3532 BFGS: 59 01:16:53 -479.420404 1.7390 BFGS: 60 01:16:53 -479.472878 1.0448 BFGS: 61 01:16:53 -479.488911 0.7791 BFGS: 62 01:16:53 -479.527570 0.4302 BFGS: 63 01:16:53 -479.541557 0.2040 BFGS: 64 01:16:53 -479.544774 0.1410 BFGS: 65 01:16:53 -479.545004 0.0668 BFGS: 66 01:16:53 -479.545063 0.0366 BFGS: 67 01:16:53 -479.545123 0.0242 BFGS: 68 01:16:53 -479.545150 0.0282 BFGS: 69 01:16:53 -479.545158 0.0198 BFGS: 70 01:16:53 -479.545161 0.0104 BFGS: 71 01:16:53 -479.545163 0.0047 BFGS: 72 01:16:54 -479.545164 0.0032 BFGS: 73 01:16:54 -479.545164 0.0011 BFGS: 74 01:16:54 -479.545164 0.0006 BFGS: 75 01:16:54 -479.545164 0.0004 BFGS: 76 01:16:54 -479.545164 0.0007 BFGS: 77 01:16:54 -479.545164 0.0004 BFGS: 78 01:16:54 -479.545164 0.0001 BFGS: 79 01:16:54 -479.545164 0.0000 BFGS: 80 01:16:54 -479.545164 0.0000 BFGS: 81 01:16:54 -479.545164 0.0000 BFGS: 82 01:16:54 -479.545164 0.0000 BFGS: 83 01:16:54 -479.545164 0.0000 BFGS: 84 01:16:54 -479.545164 0.0000 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.