element(s): ['Ta'] AFLOW prototype label: A_tP22_136_af2i Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.6664', '0.45007688', '0.60433614', '0.93152738', '0.2588458', '0.87856864', '0.53835909'] model name: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60433614 0.60433614 0. ] [0.93152738 0.2588458 0. ] [0.87856864 0.53835909 0. ]] spacegroup = 136 cell = [[10.6664, 0, 0], [0, 10.6664, 0], [0, 0, 4.8007]] ========================================= Step Time Energy fmax BFGS: 0 16:45:52 -146.487096 0.815743 BFGS: 1 16:45:52 -146.511171 0.805259 BFGS: 2 16:45:53 -146.601366 0.751889 BFGS: 3 16:45:53 -146.676615 0.690878 BFGS: 4 16:45:53 -146.740376 0.623891 BFGS: 5 16:45:53 -146.794731 0.552167 BFGS: 6 16:45:53 -146.841055 0.476474 BFGS: 7 16:45:53 -146.880333 0.418133 BFGS: 8 16:45:54 -146.913400 0.513630 BFGS: 9 16:45:54 -146.941110 0.602566 BFGS: 10 16:45:54 -146.964501 0.682387 BFGS: 11 16:45:54 -146.984980 0.749463 BFGS: 12 16:45:54 -147.004583 0.798346 BFGS: 13 16:45:54 -147.026163 0.820956 BFGS: 14 16:45:54 -147.053035 0.807722 BFGS: 15 16:45:55 -147.079262 0.765440 BFGS: 16 16:45:55 -147.105648 0.708570 BFGS: 17 16:45:55 -147.132226 0.645158 BFGS: 18 16:45:55 -147.158567 0.579812 BFGS: 19 16:45:55 -147.184209 0.515187 BFGS: 20 16:45:55 -147.208761 0.452758 BFGS: 21 16:45:56 -147.231919 0.393281 BFGS: 22 16:45:56 -147.253451 0.337093 BFGS: 23 16:45:56 -147.273187 0.295303 BFGS: 24 16:45:56 -147.291008 0.264736 BFGS: 25 16:45:56 -147.306836 0.230995 BFGS: 26 16:45:56 -147.320623 0.194940 BFGS: 27 16:45:56 -147.332345 0.157323 BFGS: 28 16:45:57 -147.341993 0.152853 BFGS: 29 16:45:57 -147.349554 0.145480 BFGS: 30 16:45:57 -147.355000 0.129604 BFGS: 31 16:45:57 -147.358265 0.098747 BFGS: 32 16:45:57 -147.359328 0.071402 BFGS: 33 16:45:57 -147.360485 0.030456 BFGS: 34 16:45:57 -147.361115 0.018417 BFGS: 35 16:45:58 -147.361265 0.009965 BFGS: 36 16:45:58 -147.361297 0.007783 BFGS: 37 16:45:58 -147.361332 0.006997 BFGS: 38 16:45:58 -147.361370 0.007309 BFGS: 39 16:45:58 -147.361391 0.006090 BFGS: 40 16:45:58 -147.361399 0.003683 BFGS: 41 16:45:59 -147.361401 0.002233 BFGS: 42 16:45:59 -147.361403 0.001365 BFGS: 43 16:45:59 -147.361404 0.000594 BFGS: 44 16:45:59 -147.361404 0.000410 BFGS: 45 16:45:59 -147.361404 0.000387 BFGS: 46 16:45:59 -147.361404 0.000393 BFGS: 47 16:45:59 -147.361404 0.000528 BFGS: 48 16:46:00 -147.361405 0.000576 BFGS: 49 16:46:00 -147.361405 0.000368 BFGS: 50 16:46:00 -147.361405 0.000151 BFGS: 51 16:46:00 -147.361405 0.000099 BFGS: 52 16:46:00 -147.361405 0.000055 BFGS: 53 16:46:01 -147.361405 0.000014 BFGS: 54 16:46:01 -147.361405 0.000003 BFGS: 55 16:46:01 -147.361405 0.000000 BFGS: 56 16:46:01 -147.361405 0.000000 BFGS: 57 16:46:02 -147.361405 0.000000 BFGS: 58 16:46:02 -147.361405 0.000000 Minimization converged after 58 steps. Maximum force component: 9.448781505127357e-09 eV/Angstrom Maximum stress component: 1.3359035868003815e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.00934432e-01 6.00934432e-01 8.33047391e-33] [3.99065568e-01 3.99065568e-01 0.00000000e+00] [8.99065568e-01 1.00934432e-01 5.00000000e-01] [1.00934432e-01 8.99065568e-01 5.00000000e-01] [9.22164987e-01 2.66289366e-01 0.00000000e+00] [7.78350128e-02 7.33710634e-01 4.93657713e-33] [2.33710634e-01 4.22164987e-01 5.00000000e-01] [7.66289366e-01 5.77835013e-01 5.00000000e-01] [5.77835013e-01 7.66289366e-01 5.00000000e-01] [4.22164987e-01 2.33710634e-01 5.00000000e-01] [2.66289366e-01 9.22164987e-01 1.17243707e-32] [7.33710634e-01 7.78350128e-02 0.00000000e+00] [8.74045171e-01 5.44828825e-01 0.00000000e+00] [1.25954829e-01 4.55171175e-01 6.17072142e-33] [9.55171175e-01 3.74045171e-01 5.00000000e-01] [4.48288245e-02 6.25954829e-01 5.00000000e-01] [6.25954829e-01 4.48288245e-02 5.00000000e-01] [3.74045171e-01 9.55171175e-01 5.00000000e-01] [5.44828825e-01 8.74045171e-01 1.20329068e-32] [4.55171175e-01 1.25954829e-01 0.00000000e+00]] cellpar = Cell([[10.205486886040742, 1.1271635517560739e-35, 5.411047629319295e-32], [-4.276273604829534e-36, 10.20548688604076, -8.2241431483072e-18], [-8.44432690243544e-32, -4.40095385935897e-18, 4.9937239148118735]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.70955919e-09 -2.70955919e-09 2.18351196e-27] [ 2.70955919e-09 2.70955919e-09 -2.18351196e-27] [ 2.70955919e-09 -2.70955919e-09 2.18351196e-27] [-2.70955919e-09 2.70955919e-09 -2.18351196e-27] [-2.56392517e-09 -6.44666866e-09 5.19508050e-27] [ 2.56392517e-09 6.44666866e-09 -5.19508050e-27] [ 6.44666866e-09 -2.56392517e-09 2.06615204e-27] [-6.44666866e-09 2.56392517e-09 -2.06615204e-27] [ 2.56392517e-09 -6.44666866e-09 5.19508050e-27] [-2.56392517e-09 6.44666866e-09 -5.19508050e-27] [-6.44666866e-09 -2.56392517e-09 2.06615204e-27] [ 6.44666866e-09 2.56392517e-09 -2.06615204e-27] [-9.44878151e-09 8.20879828e-10 -6.61510155e-28] [ 9.44878151e-09 -8.20879828e-10 6.61510155e-28] [-8.20879828e-10 -9.44878151e-09 7.61434830e-27] [ 8.20879828e-10 9.44878151e-09 -7.61434830e-27] [ 9.44878151e-09 8.20879828e-10 -6.61510155e-28] [-9.44878151e-09 -8.20879828e-10 6.61510155e-28] [ 8.20879828e-10 -9.44878151e-09 7.61434830e-27] [-8.20879828e-10 9.44878151e-09 -7.61434830e-27]] stress = [ 1.33590359e-10 1.33590359e-10 -7.64254938e-11 -2.22919700e-26 -9.67435885e-34 1.09701697e-49] energy per atom = -6.698245675253645 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0