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 15:15:26 -0.005168 0.037850 BFGS: 1 15:15:26 -0.005230 0.038150 BFGS: 2 15:15:26 -0.013293 0.071057 BFGS: 3 15:15:26 -0.027054 0.114115 BFGS: 4 15:15:26 -0.048035 0.167324 BFGS: 5 15:15:26 -0.077759 0.230685 BFGS: 6 15:15:26 -0.117748 0.304197 BFGS: 7 15:15:26 -0.169526 0.387860 BFGS: 8 15:15:26 -0.234614 0.481675 BFGS: 9 15:15:26 -0.314536 0.585641 BFGS: 10 15:15:26 -0.410814 0.699758 BFGS: 11 15:15:26 -0.524971 0.824027 BFGS: 12 15:15:26 -0.658529 0.958447 BFGS: 13 15:15:26 -0.813012 1.103019 BFGS: 14 15:15:26 -0.989943 1.257742 BFGS: 15 15:15:26 -1.190843 1.422616 BFGS: 16 15:15:26 -1.417235 1.597642 BFGS: 17 15:15:26 -1.670643 1.782819 BFGS: 18 15:15:26 -1.952588 1.978148 BFGS: 19 15:15:26 -2.264595 2.183628 BFGS: 20 15:15:26 -2.608184 2.399259 BFGS: 21 15:15:26 -2.984880 2.625041 BFGS: 22 15:15:26 -3.396204 2.860975 BFGS: 23 15:15:26 -3.843728 3.108930 BFGS: 24 15:15:26 -4.330066 3.379671 BFGS: 25 15:15:26 -4.858854 3.674919 BFGS: 26 15:15:26 -5.433757 3.993368 BFGS: 27 15:15:27 -6.054674 4.273537 BFGS: 28 15:15:27 -6.712222 4.481782 BFGS: 29 15:15:27 -7.395612 4.618104 BFGS: 30 15:15:27 -8.094056 4.682501 BFGS: 31 15:15:27 -8.796766 4.674974 BFGS: 32 15:15:27 -9.492953 4.595524 BFGS: 33 15:15:27 -10.171827 4.444149 BFGS: 34 15:15:27 -10.823831 4.252569 BFGS: 35 15:15:27 -11.449247 4.091901 BFGS: 36 15:15:27 -12.053080 3.964806 BFGS: 37 15:15:27 -12.640367 3.871282 BFGS: 38 15:15:27 -13.216143 3.811331 BFGS: 39 15:15:27 -13.785445 3.784952 BFGS: 40 15:15:27 -14.353416 3.797892 BFGS: 41 15:15:27 -14.930059 3.909814 BFGS: 42 15:15:27 -15.532099 4.136511 BFGS: 43 15:15:27 -16.173236 4.408385 BFGS: 44 15:15:27 -16.853535 4.658676 BFGS: 45 15:15:27 -17.575588 5.002936 BFGS: 46 15:15:27 -18.364686 5.552595 BFGS: 47 15:15:27 -19.251637 6.307655 BFGS: 48 15:15:27 -20.268457 7.298800 BFGS: 49 15:15:27 -21.456496 8.592520 BFGS: 50 15:15:27 -22.846271 9.855247 BFGS: 51 15:15:27 -24.408871 10.988543 BFGS: 52 15:15:27 -26.145621 12.180478 BFGS: 53 15:15:27 -28.070333 13.510605 BFGS: 54 15:15:27 -30.207540 15.019098 BFGS: 55 15:15:27 -32.587076 16.753234 BFGS: 56 15:15:27 -35.267539 19.130023 BFGS: 57 15:15:27 -38.368657 22.213853 BFGS: 58 15:15:27 -41.920896 25.193326 BFGS: 59 15:15:27 -46.000107 29.632608 BFGS: 60 15:15:27 -50.926243 36.538668 BFGS: 61 15:15:27 -57.068114 45.080166 BFGS: 62 15:15:27 -64.442628 53.471514 BFGS: 63 15:15:27 -73.311581 65.628736 BFGS: 64 15:15:27 -84.327029 81.971321 BFGS: 65 15:15:27 -98.147718 103.400949 BFGS: 66 15:15:27 -115.925585 135.806110 BFGS: 67 15:15:28 -139.142759 175.916446 BFGS: 68 15:15:28 -169.666552 236.152346 BFGS: 69 15:15:28 -211.434584 325.607717 BFGS: 70 15:15:28 -269.452557 458.609054 BFGS: 71 15:15:28 -353.135486 671.113524 BFGS: 72 15:15:28 -477.956630 1024.932598 BFGS: 73 15:15:28 -673.135587 1639.843137 BFGS: 74 15:15:29 -996.249575 2797.210918 BFGS: 75 15:15:29 -1572.040519 5185.860346 BFGS: 76 15:15:30 -2705.324643 10766.742012 BFGS: 77 15:15:31 -5273.500324 26337.934936 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