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 10:20:51 -331.864371 82.478381 BFGS: 1 10:20:51 -369.797242 61.325552 BFGS: 2 10:20:51 -389.911993 53.575059 BFGS: 3 10:20:51 -400.500946 45.994452 BFGS: 4 10:20:51 -407.137960 43.402915 BFGS: 5 10:20:51 -412.205201 40.995139 BFGS: 6 10:20:51 -416.651036 39.012589 BFGS: 7 10:20:51 -420.908272 37.405091 BFGS: 8 10:20:51 -424.599152 35.790634 BFGS: 9 10:20:51 -427.921619 34.409860 BFGS: 10 10:20:51 -430.948217 33.117152 BFGS: 11 10:20:51 -433.714418 31.978060 BFGS: 12 10:20:51 -436.206735 30.905163 BFGS: 13 10:20:51 -438.524311 29.940657 BFGS: 14 10:20:51 -440.655774 29.035478 BFGS: 15 10:20:51 -442.650133 28.186463 BFGS: 16 10:20:51 -444.517608 27.381447 BFGS: 17 10:20:51 -446.280701 26.624537 BFGS: 18 10:20:51 -447.946250 25.902651 BFGS: 19 10:20:51 -449.530129 25.201515 BFGS: 20 10:20:51 -451.038351 24.539383 BFGS: 21 10:20:52 -452.476678 23.878933 BFGS: 22 10:20:52 -453.854512 23.233595 BFGS: 23 10:20:52 -455.176838 22.602280 BFGS: 24 10:20:52 -456.448013 21.979324 BFGS: 25 10:20:52 -457.670814 21.363795 BFGS: 26 10:20:52 -458.848967 20.755919 BFGS: 27 10:20:52 -459.984918 20.161461 BFGS: 28 10:20:52 -461.080199 19.556758 BFGS: 29 10:20:52 -462.139619 18.968689 BFGS: 30 10:20:52 -463.160396 18.371250 BFGS: 31 10:20:52 -464.147540 17.771479 BFGS: 32 10:20:52 -465.100689 17.170065 BFGS: 33 10:20:52 -466.021399 16.576237 BFGS: 34 10:20:52 -466.909888 15.968315 BFGS: 35 10:20:52 -467.768260 15.359898 BFGS: 36 10:20:52 -468.596014 14.751392 BFGS: 37 10:20:52 -469.394173 14.136328 BFGS: 38 10:20:53 -470.162826 13.517425 BFGS: 39 10:20:53 -470.902546 12.895729 BFGS: 40 10:20:53 -471.613433 12.270931 BFGS: 41 10:20:53 -472.295712 11.643501 BFGS: 42 10:20:53 -472.949446 11.013612 BFGS: 43 10:20:53 -473.574672 10.381669 BFGS: 44 10:20:53 -474.171339 9.748030 BFGS: 45 10:20:54 -474.739336 9.113144 BFGS: 46 10:20:54 -475.278482 8.477467 BFGS: 47 10:20:54 -475.788525 7.841499 BFGS: 48 10:20:54 -476.269140 7.205751 BFGS: 49 10:20:54 -476.719927 6.585995 BFGS: 50 10:20:55 -477.140403 6.154047 BFGS: 51 10:20:55 -477.529997 5.718012 BFGS: 52 10:20:55 -477.888040 5.276518 BFGS: 53 10:20:55 -478.213746 4.827867 BFGS: 54 10:20:56 -478.506197 4.369856 BFGS: 55 10:20:56 -478.764300 3.899469 BFGS: 56 10:20:56 -478.986734 3.412275 BFGS: 57 10:20:56 -479.171848 2.901166 BFGS: 58 10:20:57 -479.317463 2.353179 BFGS: 59 10:20:57 -479.420404 1.739041 BFGS: 60 10:20:57 -479.472878 1.044802 BFGS: 61 10:20:57 -479.488911 0.779140 BFGS: 62 10:20:58 -479.527570 0.430240 BFGS: 63 10:20:58 -479.541557 0.203999 BFGS: 64 10:20:59 -479.544774 0.140988 BFGS: 65 10:20:59 -479.545004 0.066793 BFGS: 66 10:20:59 -479.545063 0.036579 BFGS: 67 10:21:00 -479.545123 0.024217 BFGS: 68 10:21:00 -479.545150 0.028208 BFGS: 69 10:21:01 -479.545158 0.019825 BFGS: 70 10:21:01 -479.545161 0.010386 BFGS: 71 10:21:02 -479.545163 0.004693 BFGS: 72 10:21:02 -479.545164 0.003157 BFGS: 73 10:21:03 -479.545164 0.001079 BFGS: 74 10:21:03 -479.545164 0.000550 BFGS: 75 10:21:03 -479.545164 0.000438 BFGS: 76 10:21:04 -479.545164 0.000659 BFGS: 77 10:21:04 -479.545164 0.000383 BFGS: 78 10:21:05 -479.545164 0.000083 BFGS: 79 10:21:05 -479.545164 0.000008 BFGS: 80 10:21:05 -479.545164 0.000003 BFGS: 81 10:21:06 -479.545164 0.000000 BFGS: 82 10:21:06 -479.545164 0.000000 BFGS: 83 10:21:06 -479.545164 0.000000 BFGS: 84 10:21:07 -479.545164 0.000000 Minimization converged after 84 steps. Maximum force component: 9.03519332685595e-09 eV/Angstrom Maximum stress component: 5.6597822955326735e-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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 6.94780639e-16] [5.67549168e-01 1.23328150e-32 8.56211782e-01] [4.32450832e-01 0.00000000e+00 1.43788218e-01] [6.75491677e-02 5.00000000e-01 8.56211782e-01] [9.32450832e-01 5.00000000e-01 1.43788218e-01] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.17585539e-01 2.82627012e-33 7.43223312e-02] [2.82414461e-01 8.22187670e-33 9.25677669e-01] [2.17585539e-01 5.00000000e-01 7.43223312e-02] [7.82414461e-01 5.00000000e-01 9.25677669e-01] [1.50894453e-01 1.02773459e-33 2.18816943e-01] [8.49105547e-01 0.00000000e+00 7.81183057e-01] [6.50894453e-01 5.00000000e-01 2.18816943e-01] [3.49105547e-01 5.00000000e-01 7.81183057e-01] [5.74045949e-01 0.00000000e+00 3.59614883e-01] [4.25954051e-01 0.00000000e+00 6.40385117e-01] [7.40459488e-02 5.00000000e-01 3.59614883e-01] [9.25954051e-01 5.00000000e-01 6.40385117e-01]] cellpar = Cell([[9.925164148395435, 2.786494394794954e-17, -0.44875204668848245], [1.026220947145351e-17, 2.9983304529796326, -2.7701721710103034e-17], [-10.371578024865679, -1.0156868728591801e-16, 9.417442332444201]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.03519333e-09 4.18658836e-27 -3.24163221e-09] [ 9.03519333e-09 -4.18717968e-27 3.24163221e-09] [-9.03519333e-09 4.18658836e-27 -3.24163221e-09] [ 9.03519333e-09 -4.18777099e-27 3.24163221e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.85105761e-09 -1.71623710e-27 -1.55239434e-09] [ 5.85105761e-09 1.71623710e-27 1.55239434e-09] [-5.85105761e-09 -1.71623710e-27 -1.55239434e-09] [ 5.85105761e-09 1.71623710e-27 1.55239434e-09] [-2.72083989e-09 5.03388276e-27 -1.44220733e-09] [ 2.72083989e-09 -5.03388276e-27 1.44220733e-09] [-2.72083989e-09 5.03388276e-27 -1.44220733e-09] [ 2.72083989e-09 -5.03358710e-27 1.44220733e-09] [ 1.37222405e-09 -3.54508830e-26 4.79240392e-09] [-1.37222405e-09 3.54510309e-26 -4.79240392e-09] [ 1.37222405e-09 -3.54508830e-26 4.79240392e-09] [-1.37222405e-09 3.54508830e-26 -4.79240392e-09]] stress = [-2.12916316e-11 5.65978230e-11 -2.49771457e-11 1.55050813e-28 -5.06343158e-11 3.14941877e-29] energy per atom = -23.977258213272883 =============================================== 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.