element(s): ['He'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.1026'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['He'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.1026, 0, 0], [0, 4.1026, 0], [0, 0, 4.1026]] ========================================= Step Time Energy fmax BFGS: 0 17:01:10 -0.005168 0.0378 BFGS: 1 17:01:10 -0.005230 0.0382 BFGS: 2 17:01:10 -0.013293 0.0711 BFGS: 3 17:01:10 -0.027054 0.1141 BFGS: 4 17:01:10 -0.048035 0.1673 BFGS: 5 17:01:10 -0.077759 0.2307 BFGS: 6 17:01:10 -0.117748 0.3042 BFGS: 7 17:01:10 -0.169526 0.3879 BFGS: 8 17:01:10 -0.234614 0.4817 BFGS: 9 17:01:10 -0.314536 0.5856 BFGS: 10 17:01:10 -0.410814 0.6998 BFGS: 11 17:01:10 -0.524971 0.8240 BFGS: 12 17:01:11 -0.658529 0.9584 BFGS: 13 17:01:11 -0.813012 1.1030 BFGS: 14 17:01:11 -0.989943 1.2577 BFGS: 15 17:01:11 -1.190843 1.4226 BFGS: 16 17:01:11 -1.417235 1.5976 BFGS: 17 17:01:11 -1.670643 1.7828 BFGS: 18 17:01:11 -1.952588 1.9781 BFGS: 19 17:01:11 -2.264595 2.1836 BFGS: 20 17:01:11 -2.608184 2.3993 BFGS: 21 17:01:11 -2.984880 2.6250 BFGS: 22 17:01:11 -3.396204 2.8610 BFGS: 23 17:01:11 -3.843728 3.1089 BFGS: 24 17:01:11 -4.330066 3.3797 BFGS: 25 17:01:11 -4.858854 3.6749 BFGS: 26 17:01:11 -5.433757 3.9934 BFGS: 27 17:01:11 -6.054674 4.2735 BFGS: 28 17:01:11 -6.712222 4.4818 BFGS: 29 17:01:11 -7.395612 4.6181 BFGS: 30 17:01:11 -8.094056 4.6825 BFGS: 31 17:01:11 -8.796766 4.6750 BFGS: 32 17:01:11 -9.492953 4.5955 BFGS: 33 17:01:11 -10.171827 4.4441 BFGS: 34 17:01:11 -10.823831 4.2526 BFGS: 35 17:01:11 -11.449247 4.0919 BFGS: 36 17:01:11 -12.053080 3.9648 BFGS: 37 17:01:11 -12.640367 3.8713 BFGS: 38 17:01:11 -13.216143 3.8113 BFGS: 39 17:01:11 -13.785445 3.7850 BFGS: 40 17:01:11 -14.353416 3.7979 BFGS: 41 17:01:11 -14.930059 3.9098 BFGS: 42 17:01:11 -15.532099 4.1365 BFGS: 43 17:01:11 -16.173236 4.4084 BFGS: 44 17:01:11 -16.853535 4.6587 BFGS: 45 17:01:11 -17.575588 5.0029 BFGS: 46 17:01:11 -18.364686 5.5526 BFGS: 47 17:01:11 -19.251637 6.3077 BFGS: 48 17:01:11 -20.268457 7.2988 BFGS: 49 17:01:11 -21.456496 8.5925 BFGS: 50 17:01:11 -22.846271 9.8552 BFGS: 51 17:01:11 -24.408871 10.9885 BFGS: 52 17:01:11 -26.145621 12.1805 BFGS: 53 17:01:11 -28.070333 13.5106 BFGS: 54 17:01:11 -30.207540 15.0191 BFGS: 55 17:01:11 -32.587076 16.7532 BFGS: 56 17:01:11 -35.267539 19.1300 BFGS: 57 17:01:11 -38.368657 22.2139 BFGS: 58 17:01:11 -41.920896 25.1933 BFGS: 59 17:01:11 -46.000107 29.6326 BFGS: 60 17:01:11 -50.926243 36.5387 BFGS: 61 17:01:11 -57.068114 45.0802 BFGS: 62 17:01:11 -64.442628 53.4715 BFGS: 63 17:01:11 -73.311581 65.6287 BFGS: 64 17:01:12 -84.327029 81.9713 BFGS: 65 17:01:12 -98.147718 103.4009 BFGS: 66 17:01:12 -115.925585 135.8061 BFGS: 67 17:01:12 -139.142759 175.9164 BFGS: 68 17:01:12 -169.666552 236.1523 BFGS: 69 17:01:12 -211.434584 325.6077 BFGS: 70 17:01:12 -269.452557 458.6091 BFGS: 71 17:01:12 -353.135486 671.1135 BFGS: 72 17:01:12 -477.956630 1024.9326 BFGS: 73 17:01:12 -673.135587 1639.8431 BFGS: 74 17:01:13 -996.249575 2797.2109 BFGS: 75 17:01:13 -1572.040519 5185.8603 BFGS: 76 17:01:14 -2705.324643 10766.7420 BFGS: 77 17:01:16 -5273.500324 26337.9349 Minimization stalled after 77 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 613586.2836844217 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['He', 'He', 'He', 'He'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[0.20457541775941543, 8.898146373250266e-33, 7.272168230835648e-32], [9.692032779782441e-33, 0.20457541775940005, -3.425831852043825e-17], [-6.056332625991222e-32, -3.425831852043827e-17, 0.2045754177594001]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 6.13586284e+05 6.13586284e+05 6.13586284e+05 2.96968120e-10 3.11640550e-27 -8.47342054e-42] energy per atom = -1318.3750811043435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0