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 16:46:08 -167.836632 1.620973 BFGS: 1 16:46:08 -168.091871 1.213963 BFGS: 2 16:46:08 -168.448422 0.941423 BFGS: 3 16:46:08 -168.568395 0.812157 BFGS: 4 16:46:08 -168.747030 0.806756 BFGS: 5 16:46:08 -168.911967 0.901167 BFGS: 6 16:46:09 -169.042864 0.712400 BFGS: 7 16:46:09 -169.135458 0.455116 BFGS: 8 16:46:09 -169.190328 0.429238 BFGS: 9 16:46:09 -169.242621 0.480886 BFGS: 10 16:46:09 -169.293703 0.473999 BFGS: 11 16:46:09 -169.337254 0.393234 BFGS: 12 16:46:09 -169.380631 0.357179 BFGS: 13 16:46:09 -169.410485 0.410997 BFGS: 14 16:46:09 -169.435754 0.336890 BFGS: 15 16:46:09 -169.461147 0.245942 BFGS: 16 16:46:09 -169.484299 0.223177 BFGS: 17 16:46:09 -169.501074 0.237812 BFGS: 18 16:46:09 -169.520510 0.263271 BFGS: 19 16:46:09 -169.552334 0.404158 BFGS: 20 16:46:09 -169.588810 0.476620 BFGS: 21 16:46:09 -169.623739 0.463295 BFGS: 22 16:46:09 -169.654199 0.391515 BFGS: 23 16:46:09 -169.678999 0.302980 BFGS: 24 16:46:09 -169.695140 0.294551 BFGS: 25 16:46:09 -169.713236 0.309195 BFGS: 26 16:46:09 -169.722960 0.297327 BFGS: 27 16:46:09 -169.743276 0.245590 BFGS: 28 16:46:09 -169.758374 0.176937 BFGS: 29 16:46:09 -169.768144 0.182490 BFGS: 30 16:46:09 -169.778760 0.208164 BFGS: 31 16:46:09 -169.793435 0.214153 BFGS: 32 16:46:09 -169.808761 0.209674 BFGS: 33 16:46:09 -169.822425 0.174021 BFGS: 34 16:46:09 -169.833505 0.125238 BFGS: 35 16:46:09 -169.839839 0.110725 BFGS: 36 16:46:09 -169.842448 0.092154 BFGS: 37 16:46:09 -169.844743 0.066519 BFGS: 38 16:46:09 -169.846254 0.062121 BFGS: 39 16:46:09 -169.847700 0.045729 BFGS: 40 16:46:09 -169.848609 0.029278 BFGS: 41 16:46:09 -169.848899 0.025383 BFGS: 42 16:46:09 -169.849083 0.023952 BFGS: 43 16:46:09 -169.849292 0.019175 BFGS: 44 16:46:09 -169.849450 0.017130 BFGS: 45 16:46:09 -169.849525 0.011795 BFGS: 46 16:46:09 -169.849561 0.010967 BFGS: 47 16:46:09 -169.849591 0.009765 BFGS: 48 16:46:09 -169.849618 0.008535 BFGS: 49 16:46:09 -169.849638 0.007173 BFGS: 50 16:46:09 -169.849649 0.007682 BFGS: 51 16:46:09 -169.849660 0.008003 BFGS: 52 16:46:09 -169.849673 0.007083 BFGS: 53 16:46:09 -169.849688 0.006238 BFGS: 54 16:46:09 -169.849698 0.003830 BFGS: 55 16:46:09 -169.849702 0.003447 BFGS: 56 16:46:09 -169.849704 0.003428 BFGS: 57 16:46:09 -169.849708 0.003768 BFGS: 58 16:46:09 -169.849714 0.004631 BFGS: 59 16:46:09 -169.849721 0.005666 BFGS: 60 16:46:09 -169.849727 0.004680 BFGS: 61 16:46:09 -169.849730 0.003059 BFGS: 62 16:46:09 -169.849731 0.002025 BFGS: 63 16:46:09 -169.849732 0.001357 BFGS: 64 16:46:09 -169.849732 0.000547 BFGS: 65 16:46:09 -169.849733 0.000217 BFGS: 66 16:46:09 -169.849733 0.000137 BFGS: 67 16:46:09 -169.849733 0.000115 BFGS: 68 16:46:09 -169.849733 0.000135 BFGS: 69 16:46:09 -169.849733 0.000140 BFGS: 70 16:46:09 -169.849733 0.000081 BFGS: 71 16:46:09 -169.849733 0.000030 BFGS: 72 16:46:09 -169.849733 0.000007 BFGS: 73 16:46:09 -169.849733 0.000004 BFGS: 74 16:46:09 -169.849733 0.000004 BFGS: 75 16:46:09 -169.849733 0.000004 BFGS: 76 16:46:09 -169.849733 0.000004 BFGS: 77 16:46:09 -169.849733 0.000002 BFGS: 78 16:46:09 -169.849733 0.000001 BFGS: 79 16:46:09 -169.849733 0.000000 BFGS: 80 16:46:09 -169.849733 0.000000 BFGS: 81 16:46:09 -169.849733 0.000000 BFGS: 82 16:46:09 -169.849733 0.000000 BFGS: 83 16:46:09 -169.849733 0.000000 Minimization converged after 83 steps. Maximum force component: 3.522456219447796e-09 eV/Angstrom Maximum stress component: 3.258845931541711e-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 = [[4.02927771e-35 5.00000000e-01 7.50000000e-01] [5.00000000e-01 0.00000000e+00 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([[9.559678355338388, -6.2357620128547885e-18, -7.697290993787756e-36], [6.235762012854789e-18, 9.559678355338388, 2.2781369896428344e-18], [1.368384122393229e-35, 1.105740715905696e-18, 4.574951083117616]]) forces = [[ 6.44366940e-46 5.20689147e-29 2.15432727e-10] [ 1.41398560e-30 -5.01836006e-29 -2.15432727e-10] [-1.31277757e-10 -2.00158112e-09 2.03845044e-09] [ 1.31277757e-10 2.00158112e-09 2.03845044e-09] [-2.00158112e-09 1.31277757e-10 -2.03845044e-09] [ 2.00158112e-09 -1.31277757e-10 -2.03845044e-09] [ 1.29956799e-09 -1.00171434e-09 -5.22559569e-10] [-1.29956799e-09 1.00171434e-09 -5.22559569e-10] [-1.00171434e-09 -1.29956799e-09 5.22559569e-10] [ 1.00171434e-09 1.29956799e-09 5.22559569e-10] [ 3.52245622e-09 -4.00375028e-10 2.40777872e-09] [-3.52245622e-09 4.00375028e-10 2.40777872e-09] [-4.00375028e-10 -3.52245622e-09 -2.40777872e-09] [ 4.00375028e-10 3.52245622e-09 -2.40777872e-09] [-7.60033542e-10 -2.69137309e-09 3.27421734e-11] [ 7.60033542e-10 2.69137309e-09 3.27421734e-11] [-2.69137309e-09 7.60033542e-10 -3.27421734e-11] [ 2.69137309e-09 -7.60033542e-10 -3.27421734e-11] [ 2.29024245e-11 1.82606837e-10 -5.25851104e-10] [-2.29024245e-11 -1.82606837e-10 -5.25851104e-10] [ 1.82606837e-10 -2.29024245e-11 5.25851104e-10] [-1.82606837e-10 2.29024245e-11 5.25851104e-10]] stress = [ 1.68853252e-11 1.68853252e-11 -3.25884593e-11 2.80092134e-30 7.04580685e-35 -2.51635832e-45] energy per atom = -7.720442390540923 =============================================== 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.