element(s): ['Ta'] AFLOW prototype label: A_tP22_81_g5h Parameter names: ['a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5159', '0.50856987', '0.69063101', '0.73655264', '0.87106122', '0.20569649', '0.29825194', '0.76393071', '0.28219504', '0.98949735', '0.16070732', '0.2857209', '0.43518453', '0.36701579', '0.25223229', '0.15810497', '0.47370384', '0.20017566'] model name: EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0.5 0.69063101] [0.73655264 0.87106122 0.20569649] [0.29825194 0.76393071 0.28219504] [0.98949735 0.16070732 0.2857209 ] [0.43518453 0.36701579 0.25223229] [0.15810497 0.47370384 0.20017566]] spacegroup = 81 cell = [[9.5159, 0, 0], [0, 9.5159, 0], [0, 0, 4.8395]] ========================================= Step Time Energy fmax BFGS: 0 17:34:18 -167.836632 1.6210 BFGS: 1 17:34:18 -168.091871 1.2140 BFGS: 2 17:34:18 -168.448422 0.9414 BFGS: 3 17:34:18 -168.568395 0.8122 BFGS: 4 17:34:18 -168.747030 0.8068 BFGS: 5 17:34:18 -168.911967 0.9012 BFGS: 6 17:34:18 -169.042864 0.7124 BFGS: 7 17:34:18 -169.135458 0.4551 BFGS: 8 17:34:18 -169.190328 0.4292 BFGS: 9 17:34:18 -169.242621 0.4809 BFGS: 10 17:34:18 -169.293703 0.4740 BFGS: 11 17:34:18 -169.337254 0.3932 BFGS: 12 17:34:18 -169.380631 0.3572 BFGS: 13 17:34:18 -169.410485 0.4110 BFGS: 14 17:34:18 -169.435754 0.3369 BFGS: 15 17:34:18 -169.461147 0.2459 BFGS: 16 17:34:18 -169.484299 0.2232 BFGS: 17 17:34:18 -169.501074 0.2378 BFGS: 18 17:34:18 -169.520510 0.2633 BFGS: 19 17:34:18 -169.552334 0.4042 BFGS: 20 17:34:18 -169.588810 0.4766 BFGS: 21 17:34:18 -169.623739 0.4633 BFGS: 22 17:34:18 -169.654199 0.3915 BFGS: 23 17:34:18 -169.678999 0.3030 BFGS: 24 17:34:18 -169.695140 0.2946 BFGS: 25 17:34:18 -169.713236 0.3092 BFGS: 26 17:34:18 -169.722960 0.2973 BFGS: 27 17:34:18 -169.743276 0.2456 BFGS: 28 17:34:18 -169.758374 0.1769 BFGS: 29 17:34:18 -169.768144 0.1825 BFGS: 30 17:34:18 -169.778760 0.2082 BFGS: 31 17:34:18 -169.793435 0.2142 BFGS: 32 17:34:18 -169.808761 0.2097 BFGS: 33 17:34:18 -169.822425 0.1740 BFGS: 34 17:34:18 -169.833505 0.1252 BFGS: 35 17:34:18 -169.839839 0.1107 BFGS: 36 17:34:18 -169.842448 0.0922 BFGS: 37 17:34:18 -169.844743 0.0665 BFGS: 38 17:34:18 -169.846254 0.0621 BFGS: 39 17:34:18 -169.847700 0.0457 BFGS: 40 17:34:18 -169.848609 0.0293 BFGS: 41 17:34:18 -169.848899 0.0254 BFGS: 42 17:34:18 -169.849083 0.0240 BFGS: 43 17:34:18 -169.849292 0.0192 BFGS: 44 17:34:18 -169.849450 0.0171 BFGS: 45 17:34:18 -169.849525 0.0118 BFGS: 46 17:34:18 -169.849561 0.0110 BFGS: 47 17:34:18 -169.849591 0.0098 BFGS: 48 17:34:18 -169.849618 0.0085 BFGS: 49 17:34:18 -169.849638 0.0072 BFGS: 50 17:34:18 -169.849649 0.0077 BFGS: 51 17:34:18 -169.849660 0.0080 BFGS: 52 17:34:18 -169.849673 0.0071 BFGS: 53 17:34:18 -169.849688 0.0062 BFGS: 54 17:34:18 -169.849698 0.0038 BFGS: 55 17:34:18 -169.849702 0.0034 BFGS: 56 17:34:18 -169.849704 0.0034 BFGS: 57 17:34:18 -169.849708 0.0038 BFGS: 58 17:34:18 -169.849714 0.0046 BFGS: 59 17:34:18 -169.849721 0.0057 BFGS: 60 17:34:18 -169.849727 0.0047 BFGS: 61 17:34:18 -169.849730 0.0031 BFGS: 62 17:34:18 -169.849731 0.0020 BFGS: 63 17:34:18 -169.849732 0.0014 BFGS: 64 17:34:18 -169.849732 0.0005 BFGS: 65 17:34:18 -169.849733 0.0002 BFGS: 66 17:34:18 -169.849733 0.0001 BFGS: 67 17:34:18 -169.849733 0.0001 BFGS: 68 17:34:18 -169.849733 0.0001 BFGS: 69 17:34:18 -169.849733 0.0001 BFGS: 70 17:34:18 -169.849733 0.0001 BFGS: 71 17:34:18 -169.849733 0.0000 BFGS: 72 17:34:18 -169.849733 0.0000 BFGS: 73 17:34:18 -169.849733 0.0000 BFGS: 74 17:34:18 -169.849733 0.0000 BFGS: 75 17:34:18 -169.849733 0.0000 BFGS: 76 17:34:18 -169.849733 0.0000 BFGS: 77 17:34:18 -169.849733 0.0000 BFGS: 78 17:34:18 -169.849733 0.0000 BFGS: 79 17:34:18 -169.849733 0.0000 BFGS: 80 17:34:18 -169.849733 0.0000 BFGS: 81 17:34:18 -169.849733 0.0000 BFGS: 82 17:34:18 -169.849733 0.0000 BFGS: 83 17:34:18 -169.849733 0.0000 Minimization converged after 83 steps. Maximum force component: 3.522444293386531e-09 eV/Angstrom Maximum stress component: 3.258704980552332e-11 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 5.00000000e-01 7.50000000e-01] [5.00000000e-01 5.54025685e-35 2.50000000e-01] [7.34815385e-01 8.52116668e-01 2.50000000e-01] [2.65184615e-01 1.47883332e-01 2.50000000e-01] [8.52116668e-01 2.65184615e-01 7.50000000e-01] [1.47883332e-01 7.34815385e-01 7.50000000e-01] [3.02594802e-01 7.93215721e-01 2.50000000e-01] [6.97405198e-01 2.06784279e-01 2.50000000e-01] [7.93215721e-01 6.97405198e-01 7.50000000e-01] [2.06784279e-01 3.02594802e-01 7.50000000e-01] [9.85413541e-01 1.76984606e-01 2.50000000e-01] [1.45864585e-02 8.23015394e-01 2.50000000e-01] [1.76984606e-01 1.45864585e-02 7.50000000e-01] [8.23015394e-01 9.85413541e-01 7.50000000e-01] [4.52303258e-01 3.64027472e-01 2.50000000e-01] [5.47696742e-01 6.35972528e-01 2.50000000e-01] [3.64027472e-01 5.47696742e-01 7.50000000e-01] [6.35972528e-01 4.52303258e-01 7.50000000e-01] [1.72792161e-01 4.97593220e-01 2.50000000e-01] [8.27207839e-01 5.02406780e-01 2.50000000e-01] [4.97593220e-01 8.27207839e-01 7.50000000e-01] [5.02406780e-01 1.72792161e-01 7.50000000e-01]] cellpar = Cell([[9.55967835533839, 5.4687963465775956e-18, -3.306232060575483e-35], [-5.468796346577593e-18, 9.559678355338388, -1.9956374629778623e-18], [9.688433112028381e-36, -9.74541594092458e-19, 4.574951083117618]]) forces = [[ 4.56228436e-46 -4.58911758e-29 2.15434503e-10] [-4.56228436e-46 4.58911758e-29 -2.15434503e-10] [-1.31244041e-10 -2.00158002e-09 2.03843300e-09] [ 1.31244041e-10 2.00158002e-09 2.03843300e-09] [-2.00158002e-09 1.31244041e-10 -2.03843300e-09] [ 2.00158002e-09 -1.31244041e-10 -2.03843300e-09] [ 1.29954340e-09 -1.00171293e-09 -5.22562619e-10] [-1.29954340e-09 1.00171293e-09 -5.22562619e-10] [-1.00171293e-09 -1.29954340e-09 5.22562619e-10] [ 1.00171293e-09 1.29954340e-09 5.22562619e-10] [ 3.52244429e-09 -4.00368078e-10 2.40776163e-09] [-3.52244429e-09 4.00368078e-10 2.40776163e-09] [-4.00368078e-10 -3.52244429e-09 -2.40776163e-09] [ 4.00368078e-10 3.52244429e-09 -2.40776163e-09] [-7.60039805e-10 -2.69138812e-09 3.27401115e-11] [ 7.60039805e-10 2.69138812e-09 3.27401115e-11] [-2.69138812e-09 7.60039805e-10 -3.27401115e-11] [ 2.69138812e-09 -7.60039805e-10 -3.27401115e-11] [ 2.28924090e-11 1.82611256e-10 -5.25853715e-10] [-2.28924090e-11 -1.82611256e-10 -5.25853715e-10] [ 1.82611256e-10 -2.28924090e-11 5.25853715e-10] [-1.82611256e-10 2.28924090e-11 5.25853715e-10]] stress = [ 1.68862833e-11 1.68862833e-11 -3.25870498e-11 9.52244703e-29 7.92653270e-35 2.85441235e-45] energy per atom = -7.720442390540916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tP22_81_g5h, while relaxed is A_tP22_84_c5j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.