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: EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_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 17:32:59 -153.224057 0.4408 BFGS: 1 17:32:59 -153.249302 0.3819 BFGS: 2 17:32:59 -153.309142 0.2833 BFGS: 3 17:32:59 -153.313333 0.2808 BFGS: 4 17:32:59 -153.348643 0.2452 BFGS: 5 17:32:59 -153.374343 0.2090 BFGS: 6 17:32:59 -153.391653 0.1729 BFGS: 7 17:32:59 -153.401807 0.1369 BFGS: 8 17:32:59 -153.406868 0.1259 BFGS: 9 17:32:59 -153.410041 0.1347 BFGS: 10 17:32:59 -153.419211 0.1499 BFGS: 11 17:32:59 -153.429910 0.1599 BFGS: 12 17:32:59 -153.440694 0.1595 BFGS: 13 17:32:59 -153.444061 0.1462 BFGS: 14 17:32:59 -153.445236 0.1328 BFGS: 15 17:32:59 -153.446023 0.1210 BFGS: 16 17:32:59 -153.447244 0.1035 BFGS: 17 17:32:59 -153.449225 0.0763 BFGS: 18 17:32:59 -153.451321 0.0489 BFGS: 19 17:32:59 -153.452702 0.0549 BFGS: 20 17:32:59 -153.453510 0.0475 BFGS: 21 17:32:59 -153.454265 0.0310 BFGS: 22 17:32:59 -153.454984 0.0186 BFGS: 23 17:32:59 -153.455346 0.0097 BFGS: 24 17:32:59 -153.455424 0.0077 BFGS: 25 17:32:59 -153.455436 0.0075 BFGS: 26 17:32:59 -153.455447 0.0065 BFGS: 27 17:32:59 -153.455460 0.0037 BFGS: 28 17:32:59 -153.455468 0.0015 BFGS: 29 17:32:59 -153.455469 0.0011 BFGS: 30 17:32:59 -153.455470 0.0010 BFGS: 31 17:32:59 -153.455470 0.0009 BFGS: 32 17:32:59 -153.455471 0.0008 BFGS: 33 17:32:59 -153.455472 0.0010 BFGS: 34 17:32:59 -153.455473 0.0008 BFGS: 35 17:32:59 -153.455473 0.0004 BFGS: 36 17:32:59 -153.455473 0.0001 BFGS: 37 17:32:59 -153.455473 0.0000 BFGS: 38 17:32:59 -153.455473 0.0000 BFGS: 39 17:32:59 -153.455473 0.0000 BFGS: 40 17:32:59 -153.455473 0.0000 Minimization converged after 40 steps. Maximum force component: 1.7396225445272736e-10 eV/Angstrom Maximum stress component: 2.65993117210317e-12 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] [6.03599021e-01 6.03599021e-01 5.16687178e-33] [3.96400979e-01 3.96400979e-01 0.00000000e+00] [8.96400979e-01 1.03599021e-01 5.00000000e-01] [1.03599021e-01 8.96400979e-01 5.00000000e-01] [9.30764243e-01 2.60655267e-01 0.00000000e+00] [6.92357574e-02 7.39344733e-01 9.85680155e-33] [2.39344733e-01 4.30764243e-01 5.00000000e-01] [7.60655267e-01 5.69235757e-01 5.00000000e-01] [5.69235757e-01 7.60655267e-01 5.00000000e-01] [4.30764243e-01 2.39344733e-01 5.00000000e-01] [2.60655267e-01 9.30764243e-01 0.00000000e+00] [7.39344733e-01 6.92357574e-02 3.48763845e-33] [8.78414806e-01 5.34770688e-01 6.67718815e-33] [1.21585194e-01 4.65229312e-01 0.00000000e+00] [9.65229312e-01 3.78414806e-01 5.00000000e-01] [3.47706880e-02 6.21585194e-01 5.00000000e-01] [6.21585194e-01 3.47706880e-02 5.00000000e-01] [3.78414806e-01 9.65229312e-01 5.00000000e-01] [5.34770688e-01 8.78414806e-01 2.46420039e-33] [4.65229312e-01 1.21585194e-01 0.00000000e+00]] cellpar = Cell([[10.431900887368679, 7.754208203180082e-36, 3.0724631918871e-32], [8.832860257427297e-36, 10.431900887368686, -2.6588296368823842e-18], [-2.7035610186316104e-32, -1.2465018834162652e-18, 4.845695875685779]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.94910821e-11 5.94910821e-11 -1.51627833e-29] [-5.94910821e-11 -5.94910821e-11 1.51627833e-29] [-5.94910821e-11 5.94910821e-11 -1.51627833e-29] [ 5.94910821e-11 -5.94910821e-11 1.51627833e-29] [-2.04542082e-11 1.73962254e-10 -4.43386112e-29] [ 2.04542082e-11 -1.73962254e-10 4.43386112e-29] [-1.73962254e-10 -2.04542082e-11 5.21326416e-30] [ 1.73962254e-10 2.04542082e-11 -5.21326416e-30] [ 2.04542082e-11 1.73962254e-10 -4.43386112e-29] [-2.04542082e-11 -1.73962254e-10 4.43386112e-29] [ 1.73962254e-10 -2.04542082e-11 5.21326416e-30] [-1.73962254e-10 2.04542082e-11 -5.21326416e-30] [-1.11797338e-10 2.37289314e-11 -5.98818108e-30] [ 1.11797338e-10 -2.37289314e-11 5.98818108e-30] [-2.37289314e-11 -1.11797338e-10 2.84346069e-29] [ 2.37289314e-11 1.11797338e-10 -2.84943347e-29] [ 1.11797338e-10 2.37289314e-11 -6.10763671e-30] [-1.11797338e-10 -2.37289314e-11 5.92845327e-30] [ 2.37289314e-11 -1.11797338e-10 2.84943347e-29] [-2.37289314e-11 1.11797338e-10 -2.84346069e-29]] stress = [ 2.65139029e-12 2.65139029e-12 2.65993117e-12 2.62437459e-29 -2.43837700e-34 -1.06532115e-50] energy per atom = -6.975248782002635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0