element(s): ['Rb'] AFLOW prototype label: A_oF16_70_e Parameter names: ['a', 'b/a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['17.1117', '0.99811825', '0.23506723', '0.75205175'] model name: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb'] representative atom coordinates = [[0.87294825 0. 0. ]] spacegroup = 70 cell = [[17.1117, 0, 0], [0, 17.0795, 0], [0, 0, 4.0224]] ========================================= Step Time Energy fmax BFGS: 0 16:03:26 -11.663500 0.535189 BFGS: 1 16:03:26 -11.667623 0.532829 BFGS: 2 16:03:26 -11.694135 0.517634 BFGS: 3 16:03:26 -11.719882 0.502846 BFGS: 4 16:03:26 -11.744883 0.488466 BFGS: 5 16:03:26 -11.769161 0.474497 BFGS: 6 16:03:26 -11.792736 0.460942 BFGS: 7 16:03:26 -11.815629 0.447802 BFGS: 8 16:03:26 -11.837862 0.435080 BFGS: 9 16:03:26 -11.859457 0.422779 BFGS: 10 16:03:26 -11.880435 0.410900 BFGS: 11 16:03:26 -11.900817 0.399381 BFGS: 12 16:03:26 -11.920620 0.388186 BFGS: 13 16:03:26 -11.939861 0.377317 BFGS: 14 16:03:26 -11.958557 0.366770 BFGS: 15 16:03:26 -11.976725 0.356521 BFGS: 16 16:03:26 -11.994380 0.346568 BFGS: 17 16:03:26 -12.011537 0.336911 BFGS: 18 16:03:26 -12.028211 0.327550 BFGS: 19 16:03:26 -12.044418 0.318486 BFGS: 20 16:03:26 -12.060173 0.309632 BFGS: 21 16:03:26 -12.075480 0.300786 BFGS: 22 16:03:26 -12.090340 0.291939 BFGS: 23 16:03:26 -12.104755 0.283088 BFGS: 24 16:03:26 -12.118723 0.274230 BFGS: 25 16:03:26 -12.132247 0.265364 BFGS: 26 16:03:26 -12.145325 0.256487 BFGS: 27 16:03:26 -12.157957 0.247598 BFGS: 28 16:03:26 -12.170144 0.238692 BFGS: 29 16:03:26 -12.181886 0.229770 BFGS: 30 16:03:26 -12.193180 0.220827 BFGS: 31 16:03:26 -12.204028 0.211862 BFGS: 32 16:03:26 -12.214429 0.202874 BFGS: 33 16:03:26 -12.224380 0.193859 BFGS: 34 16:03:26 -12.233883 0.184815 BFGS: 35 16:03:26 -12.242934 0.175741 BFGS: 36 16:03:26 -12.251534 0.166633 BFGS: 37 16:03:26 -12.259681 0.157491 BFGS: 38 16:03:26 -12.267374 0.148311 BFGS: 39 16:03:26 -12.274611 0.139091 BFGS: 40 16:03:26 -12.281390 0.129830 BFGS: 41 16:03:26 -12.287711 0.120525 BFGS: 42 16:03:26 -12.293572 0.111173 BFGS: 43 16:03:26 -12.298972 0.101774 BFGS: 44 16:03:26 -12.303908 0.092324 BFGS: 45 16:03:26 -12.308381 0.082881 BFGS: 46 16:03:26 -12.312389 0.083127 BFGS: 47 16:03:26 -12.315931 0.083208 BFGS: 48 16:03:26 -12.319008 0.083119 BFGS: 49 16:03:26 -12.321622 0.082850 BFGS: 50 16:03:26 -12.323774 0.082390 BFGS: 51 16:03:26 -12.325473 0.081719 BFGS: 52 16:03:26 -12.326730 0.080805 BFGS: 53 16:03:26 -12.327578 0.079588 BFGS: 54 16:03:26 -12.328108 0.077909 BFGS: 55 16:03:26 -12.328475 0.076499 BFGS: 56 16:03:26 -12.329643 0.072125 BFGS: 57 16:03:26 -12.331788 0.064522 BFGS: 58 16:03:26 -12.335668 0.054765 BFGS: 59 16:03:26 -12.339388 0.048987 BFGS: 60 16:03:26 -12.342295 0.041311 BFGS: 61 16:03:26 -12.343540 0.036187 BFGS: 62 16:03:26 -12.344176 0.031928 BFGS: 63 16:03:26 -12.344400 0.029011 BFGS: 64 16:03:26 -12.344518 0.028055 BFGS: 65 16:03:26 -12.345116 0.025184 BFGS: 66 16:03:26 -12.346003 0.023392 BFGS: 67 16:03:26 -12.347498 0.017371 BFGS: 68 16:03:26 -12.348608 0.009387 BFGS: 69 16:03:26 -12.348942 0.001828 BFGS: 70 16:03:26 -12.348969 0.000503 BFGS: 71 16:03:26 -12.348970 0.000234 BFGS: 72 16:03:26 -12.348970 0.000217 BFGS: 73 16:03:26 -12.348970 0.000216 BFGS: 74 16:03:26 -12.348970 0.000212 BFGS: 75 16:03:26 -12.348970 0.000200 BFGS: 76 16:03:26 -12.348970 0.000166 BFGS: 77 16:03:26 -12.348970 0.000101 BFGS: 78 16:03:26 -12.348970 0.000071 BFGS: 79 16:03:26 -12.348970 0.000024 BFGS: 80 16:03:26 -12.348970 0.000004 BFGS: 81 16:03:26 -12.348970 0.000000 BFGS: 82 16:03:26 -12.348970 0.000000 BFGS: 83 16:03:26 -12.348970 0.000000 Minimization converged after 83 steps. Maximum force component: 1.9816530316370875e-10 eV/Angstrom Maximum stress component: 7.890581475727352e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[8.71360217e-01 8.72177628e-33 0.00000000e+00] [1.28639783e-01 0.00000000e+00 1.00000000e+00] [3.78639783e-01 2.50000000e-01 2.50000000e-01] [1.21360217e-01 2.50000000e-01 2.50000000e-01] [8.71360217e-01 5.00000000e-01 5.00000000e-01] [1.28639783e-01 5.00000000e-01 5.00000000e-01] [3.78639783e-01 7.50000000e-01 7.50000000e-01] [1.21360217e-01 7.50000000e-01 7.50000000e-01] [3.71360217e-01 6.41622536e-33 5.00000000e-01] [6.28639783e-01 0.00000000e+00 5.00000000e-01] [8.78639783e-01 2.50000000e-01 7.50000000e-01] [6.21360217e-01 2.50000000e-01 7.50000000e-01] [3.71360217e-01 5.00000000e-01 1.52110257e-32] [6.28639783e-01 5.00000000e-01 1.00000000e+00] [8.78639783e-01 7.50000000e-01 2.50000000e-01] [6.21360217e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([17.084858436371864, 17.38259892577029, 4.693421421936485]) forces = [[-1.98165303e-10 2.67821342e-32 1.08470410e-32] [ 1.98165303e-10 -2.67821342e-32 -1.80784017e-33] [ 1.98165303e-10 2.00866007e-32 3.16372030e-33] [-1.98165303e-10 -2.34343674e-32 7.68332073e-33] [-1.98165303e-10 -2.00866007e-32 -3.61568034e-33] [ 1.98165303e-10 2.34343674e-32 -7.23136069e-33] [ 1.98165303e-10 -4.01732013e-32 -1.08470410e-32] [-1.98165303e-10 -2.67821342e-32 1.80784017e-33] [-1.98165303e-10 -1.00433003e-32 1.80784017e-33] [ 1.98165303e-10 4.01732013e-32 -5.42352051e-33] [ 1.98165303e-10 -2.51082508e-32 -3.61568034e-33] [-1.98165303e-10 2.00866007e-32 3.61568034e-33] [-1.98165303e-10 2.67821342e-32 7.23136069e-33] [ 1.98165303e-10 3.34776678e-32 -3.61568034e-33] [ 1.98165303e-10 2.34343674e-32 5.42352051e-33] [-1.98165303e-10 -5.35642685e-32 5.42352051e-33]] stress = [-2.58578697e-12 1.00890636e-12 7.89058148e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7718106122442104 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0