element(s): ['H', 'O', 'V'] AFLOW prototype label: A2B2C_oP10_58_g_g_a Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.3715', '0.9130969', '0.61580564', '0.83648823', '0.49000188', '0.73383081', '0.65475916'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'O', 'V'] representative atom coordinates = [[0.83648823 0.49000188 0. ] [0.73383081 0.65475916 0. ] [0. 0. 0. ]] spacegroup = 58 cell = [[5.3715, 0, 0], [0, 4.9047, 0], [0, 0, 3.3078]] ========================================= Step Time Energy fmax BFGS: 0 10:08:16 -105.864737 9.8781 BFGS: 1 10:08:16 -106.540875 14.4031 BFGS: 2 10:08:16 -107.996578 13.0057 BFGS: 3 10:08:16 -109.373690 12.2999 BFGS: 4 10:08:16 -110.748484 11.6340 BFGS: 5 10:08:16 -112.112253 10.8712 BFGS: 6 10:08:16 -113.455688 9.9848 BFGS: 7 10:08:16 -114.773638 9.0192 BFGS: 8 10:08:16 -116.054638 8.0262 BFGS: 9 10:08:16 -117.296310 7.0289 BFGS: 10 10:08:16 -118.493550 6.0854 BFGS: 11 10:08:16 -119.575697 5.2835 BFGS: 12 10:08:16 -120.527599 4.6872 BFGS: 13 10:08:16 -121.366829 4.2713 BFGS: 14 10:08:16 -122.129426 4.8105 BFGS: 15 10:08:16 -122.851206 6.3854 BFGS: 16 10:08:16 -123.559750 7.4752 BFGS: 17 10:08:16 -124.268134 8.9237 BFGS: 18 10:08:16 -124.982672 10.2685 BFGS: 19 10:08:16 -125.700868 11.6504 BFGS: 20 10:08:16 -126.381015 13.0939 BFGS: 21 10:08:16 -126.997042 14.4686 BFGS: 22 10:08:16 -127.554384 15.7737 BFGS: 23 10:08:16 -128.104210 16.9002 BFGS: 24 10:08:16 -128.646935 17.9060 BFGS: 25 10:08:16 -129.191474 18.7582 BFGS: 26 10:08:16 -129.740435 19.4881 BFGS: 27 10:08:17 -130.295246 20.1336 BFGS: 28 10:08:17 -130.856784 20.7155 BFGS: 29 10:08:17 -131.427997 21.2645 BFGS: 30 10:08:17 -132.004617 21.7646 BFGS: 31 10:08:17 -132.593491 22.2468 BFGS: 32 10:08:17 -133.196623 22.7133 BFGS: 33 10:08:17 -133.822176 23.1708 BFGS: 34 10:08:17 -134.479018 23.6253 BFGS: 35 10:08:17 -135.183327 24.0950 BFGS: 36 10:08:17 -135.960753 24.5745 BFGS: 37 10:08:17 -136.879097 25.1107 BFGS: 38 10:08:17 -137.994688 25.7715 BFGS: 39 10:08:17 -139.151730 26.4983 BFGS: 40 10:08:17 -140.287381 27.0332 BFGS: 41 10:08:17 -141.806476 27.3139 BFGS: 42 10:08:17 -143.657182 27.8368 BFGS: 43 10:08:17 -145.877939 31.0638 BFGS: 44 10:08:17 -148.276934 33.5193 BFGS: 45 10:08:17 -150.845125 35.1380 BFGS: 46 10:08:17 -153.337555 35.9205 BFGS: 47 10:08:17 -155.871308 35.9812 BFGS: 48 10:08:17 -158.495421 35.2861 BFGS: 49 10:08:17 -161.210991 33.6459 BFGS: 50 10:08:17 -163.898181 30.9347 BFGS: 51 10:08:18 -166.373110 27.5559 BFGS: 52 10:08:18 -168.697614 24.0810 BFGS: 53 10:08:18 -171.055679 20.7316 BFGS: 54 10:08:18 -173.176526 18.3784 BFGS: 55 10:08:18 -176.131394 14.9548 BFGS: 56 10:08:18 -177.678218 14.0680 BFGS: 57 10:08:18 -179.131418 13.4451 BFGS: 58 10:08:18 -180.510654 12.9976 BFGS: 59 10:08:18 -181.840868 12.6599 BFGS: 60 10:08:19 -183.138123 12.3688 BFGS: 61 10:08:19 -184.405013 12.0524 BFGS: 62 10:08:19 -185.645886 11.5924 BFGS: 63 10:08:19 -186.837242 10.8550 BFGS: 64 10:08:19 -187.952470 9.6596 BFGS: 65 10:08:19 -188.941276 7.8195 BFGS: 66 10:08:19 -189.745461 5.1721 BFGS: 67 10:08:19 -190.217724 2.7238 BFGS: 68 10:08:19 -190.441574 1.9243 BFGS: 69 10:08:20 -190.545581 0.9992 BFGS: 70 10:08:20 -190.588164 1.1139 BFGS: 71 10:08:20 -190.612020 1.0767 BFGS: 72 10:08:20 -190.640737 0.9592 BFGS: 73 10:08:20 -190.659534 0.9316 BFGS: 74 10:08:20 -190.677699 0.8821 BFGS: 75 10:08:20 -190.687870 0.8579 BFGS: 76 10:08:20 -190.696712 0.9021 BFGS: 77 10:08:21 -190.700526 0.8497 BFGS: 78 10:08:21 -190.705286 0.7664 BFGS: 79 10:08:21 -190.710130 0.6659 BFGS: 80 10:08:21 -190.715008 0.6192 BFGS: 81 10:08:21 -190.719141 0.5717 BFGS: 82 10:08:22 -190.723219 0.4465 BFGS: 83 10:08:22 -190.728188 0.3138 BFGS: 84 10:08:22 -190.731838 0.1949 BFGS: 85 10:08:22 -190.733609 0.0738 BFGS: 86 10:08:22 -190.733839 0.0247 BFGS: 87 10:08:22 -190.733860 0.0044 BFGS: 88 10:08:22 -190.733861 0.0012 BFGS: 89 10:08:23 -190.733862 0.0003 BFGS: 90 10:08:23 -190.733862 0.0000 BFGS: 91 10:08:23 -190.733862 0.0000 BFGS: 92 10:08:23 -190.733862 0.0000 BFGS: 93 10:08:23 -190.733862 0.0000 BFGS: 94 10:08:23 -190.733862 0.0000 BFGS: 95 10:08:23 -190.733862 0.0000 Minimization converged after 95 steps. Maximum force component: 3.1418150261324296e-09 eV/Angstrom Maximum stress component: 2.7398005014480746e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'V', 'V'] basis = [[6.91850969e-01 3.22989005e-01 1.04722441e-33] [3.08149031e-01 6.77010995e-01 1.76148637e-33] [8.08149031e-01 8.22989005e-01 5.00000000e-01] [1.91850969e-01 1.77010995e-01 5.00000000e-01] [8.47722657e-01 5.00618501e-01 0.00000000e+00] [1.52277343e-01 4.99381499e-01 4.79895533e-36] [6.52277343e-01 6.18500947e-04 5.00000000e-01] [3.47722657e-01 9.99381499e-01 5.00000000e-01] [0.00000000e+00 1.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.20767239672532, 2.9565011808472664e-36, 0.0], [1.184268308271451e-35, 4.025691458320117, 0.0], [0.0, 0.0, 2.984172824522111]]) forces = [[-3.14181503e-09 5.67595326e-10 0.00000000e+00] [ 3.14181503e-09 -5.67595326e-10 0.00000000e+00] [ 3.14181503e-09 5.67595326e-10 0.00000000e+00] [-3.14181503e-09 -5.67595326e-10 0.00000000e+00] [ 1.12838057e-09 -1.25333673e-09 0.00000000e+00] [-1.12838057e-09 1.25333673e-09 0.00000000e+00] [-1.12838057e-09 -1.25333673e-09 0.00000000e+00] [ 1.12838057e-09 1.25333673e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-8.50536721e-11 -2.01045068e-10 2.73980050e-10 0.00000000e+00 0.00000000e+00 -2.91168609e-46] energy per atom = -19.073386156605604 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0