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 16:53:42 -11.663500 0.5352 BFGS: 1 16:53:42 -11.667623 0.5328 BFGS: 2 16:53:42 -11.694135 0.5176 BFGS: 3 16:53:42 -11.719882 0.5028 BFGS: 4 16:53:42 -11.744883 0.4885 BFGS: 5 16:53:42 -11.769161 0.4745 BFGS: 6 16:53:42 -11.792736 0.4609 BFGS: 7 16:53:42 -11.815629 0.4478 BFGS: 8 16:53:42 -11.837862 0.4351 BFGS: 9 16:53:42 -11.859457 0.4228 BFGS: 10 16:53:42 -11.880435 0.4109 BFGS: 11 16:53:42 -11.900817 0.3994 BFGS: 12 16:53:42 -11.920620 0.3882 BFGS: 13 16:53:42 -11.939861 0.3773 BFGS: 14 16:53:42 -11.958557 0.3668 BFGS: 15 16:53:42 -11.976725 0.3565 BFGS: 16 16:53:42 -11.994380 0.3466 BFGS: 17 16:53:42 -12.011537 0.3369 BFGS: 18 16:53:42 -12.028211 0.3276 BFGS: 19 16:53:42 -12.044418 0.3185 BFGS: 20 16:53:42 -12.060173 0.3096 BFGS: 21 16:53:42 -12.075480 0.3008 BFGS: 22 16:53:42 -12.090340 0.2919 BFGS: 23 16:53:42 -12.104755 0.2831 BFGS: 24 16:53:42 -12.118723 0.2742 BFGS: 25 16:53:42 -12.132247 0.2654 BFGS: 26 16:53:42 -12.145325 0.2565 BFGS: 27 16:53:42 -12.157957 0.2476 BFGS: 28 16:53:42 -12.170144 0.2387 BFGS: 29 16:53:42 -12.181886 0.2298 BFGS: 30 16:53:42 -12.193180 0.2208 BFGS: 31 16:53:42 -12.204028 0.2119 BFGS: 32 16:53:42 -12.214429 0.2029 BFGS: 33 16:53:42 -12.224380 0.1939 BFGS: 34 16:53:42 -12.233883 0.1848 BFGS: 35 16:53:42 -12.242934 0.1757 BFGS: 36 16:53:42 -12.251534 0.1666 BFGS: 37 16:53:42 -12.259681 0.1575 BFGS: 38 16:53:42 -12.267374 0.1483 BFGS: 39 16:53:42 -12.274611 0.1391 BFGS: 40 16:53:42 -12.281390 0.1298 BFGS: 41 16:53:42 -12.287711 0.1205 BFGS: 42 16:53:42 -12.293572 0.1112 BFGS: 43 16:53:42 -12.298972 0.1018 BFGS: 44 16:53:42 -12.303908 0.0923 BFGS: 45 16:53:42 -12.308381 0.0829 BFGS: 46 16:53:42 -12.312389 0.0831 BFGS: 47 16:53:42 -12.315931 0.0832 BFGS: 48 16:53:42 -12.319008 0.0831 BFGS: 49 16:53:42 -12.321622 0.0829 BFGS: 50 16:53:42 -12.323774 0.0824 BFGS: 51 16:53:42 -12.325473 0.0817 BFGS: 52 16:53:42 -12.326730 0.0808 BFGS: 53 16:53:42 -12.327578 0.0796 BFGS: 54 16:53:42 -12.328108 0.0779 BFGS: 55 16:53:42 -12.328475 0.0765 BFGS: 56 16:53:42 -12.329643 0.0721 BFGS: 57 16:53:42 -12.331788 0.0645 BFGS: 58 16:53:42 -12.335668 0.0548 BFGS: 59 16:53:42 -12.339388 0.0490 BFGS: 60 16:53:42 -12.342295 0.0413 BFGS: 61 16:53:42 -12.343540 0.0362 BFGS: 62 16:53:42 -12.344176 0.0319 BFGS: 63 16:53:42 -12.344400 0.0290 BFGS: 64 16:53:42 -12.344518 0.0281 BFGS: 65 16:53:42 -12.345116 0.0252 BFGS: 66 16:53:42 -12.346003 0.0234 BFGS: 67 16:53:42 -12.347498 0.0174 BFGS: 68 16:53:42 -12.348608 0.0094 BFGS: 69 16:53:42 -12.348942 0.0018 BFGS: 70 16:53:42 -12.348969 0.0005 BFGS: 71 16:53:42 -12.348970 0.0002 BFGS: 72 16:53:42 -12.348970 0.0002 BFGS: 73 16:53:42 -12.348970 0.0002 BFGS: 74 16:53:42 -12.348970 0.0002 BFGS: 75 16:53:42 -12.348970 0.0002 BFGS: 76 16:53:42 -12.348970 0.0002 BFGS: 77 16:53:42 -12.348970 0.0001 BFGS: 78 16:53:42 -12.348970 0.0001 BFGS: 79 16:53:42 -12.348970 0.0000 BFGS: 80 16:53:42 -12.348970 0.0000 BFGS: 81 16:53:42 -12.348970 0.0000 BFGS: 82 16:53:42 -12.348970 0.0000 BFGS: 83 16:53:42 -12.348970 0.0000 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