element(s): ['Ta'] AFLOW prototype label: A_tP30_136_af2ij Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'x4', 'y4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.3544', '0.51952793', '0.60437979', '0.067435618', '0.73877911', '0.87124792', '0.5347056', '0.81892311', '0.25057385'] model name: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ta', 'Ta', 'Ta', 'Ta', 'Ta'] representative atom coordinates = [[0. 0. 0. ] [0.60437979 0.60437979 0. ] [0.06743562 0.73877911 0. ] [0.87124792 0.5347056 0. ] [0.81892311 0.81892311 0.25057385]] spacegroup = 136 cell = [[10.3544, 0, 0], [0, 10.3544, 0], [0, 0, 5.3794]] ========================================= Step Time Energy fmax BFGS: 0 09:53:23 -240.647688 0.372796 BFGS: 1 09:53:23 -240.675566 0.298844 BFGS: 2 09:53:23 -240.750462 0.289672 BFGS: 3 09:53:24 -240.756027 0.281176 BFGS: 4 09:53:24 -240.772758 0.236594 BFGS: 5 09:53:24 -240.780675 0.203952 BFGS: 6 09:53:24 -240.789253 0.159645 BFGS: 7 09:53:25 -240.795826 0.146693 BFGS: 8 09:53:25 -240.802835 0.115451 BFGS: 9 09:53:25 -240.807947 0.098930 BFGS: 10 09:53:26 -240.811523 0.108222 BFGS: 11 09:53:26 -240.813891 0.111974 BFGS: 12 09:53:26 -240.815368 0.110937 BFGS: 13 09:53:27 -240.816207 0.106874 BFGS: 14 09:53:27 -240.816892 0.100631 BFGS: 15 09:53:27 -240.817716 0.090590 BFGS: 16 09:53:28 -240.818746 0.075545 BFGS: 17 09:53:28 -240.819910 0.056169 BFGS: 18 09:53:28 -240.821001 0.043402 BFGS: 19 09:53:29 -240.821743 0.032872 BFGS: 20 09:53:29 -240.822060 0.017542 BFGS: 21 09:53:30 -240.822157 0.014031 BFGS: 22 09:53:30 -240.822206 0.013142 BFGS: 23 09:53:30 -240.822259 0.012218 BFGS: 24 09:53:31 -240.822308 0.008289 BFGS: 25 09:53:31 -240.822339 0.007955 BFGS: 26 09:53:32 -240.822357 0.006526 BFGS: 27 09:53:32 -240.822376 0.006687 BFGS: 28 09:53:33 -240.822398 0.006228 BFGS: 29 09:53:33 -240.822412 0.003249 BFGS: 30 09:53:34 -240.822415 0.000883 BFGS: 31 09:53:34 -240.822416 0.000446 BFGS: 32 09:53:34 -240.822416 0.000311 BFGS: 33 09:53:35 -240.822416 0.000188 BFGS: 34 09:53:35 -240.822416 0.000087 BFGS: 35 09:53:36 -240.822416 0.000015 BFGS: 36 09:53:37 -240.822416 0.000002 BFGS: 37 09:53:38 -240.822416 0.000000 BFGS: 38 09:53:39 -240.822416 0.000000 BFGS: 39 09:53:39 -240.822416 0.000000 Minimization converged after 39 steps. Maximum force component: 6.347301334704016e-09 eV/Angstrom Maximum stress component: 2.1442729904461727e-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', '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] [6.01656609e-01 6.01656609e-01 6.49198488e-33] [3.98343391e-01 3.98343391e-01 0.00000000e+00] [8.98343391e-01 1.01656609e-01 5.00000000e-01] [1.01656609e-01 8.98343391e-01 5.00000000e-01] [6.59063774e-02 7.36928371e-01 0.00000000e+00] [9.34093623e-01 2.63071629e-01 1.39113962e-33] [7.63071629e-01 5.65906377e-01 5.00000000e-01] [2.36928371e-01 4.34093623e-01 5.00000000e-01] [4.34093623e-01 2.36928371e-01 5.00000000e-01] [5.65906377e-01 7.63071629e-01 5.00000000e-01] [7.36928371e-01 6.59063774e-02 2.40774164e-33] [2.63071629e-01 9.34093623e-01 0.00000000e+00] [8.68742554e-01 5.36741165e-01 6.42064439e-34] [1.31257446e-01 4.63258835e-01 0.00000000e+00] [9.63258835e-01 3.68742554e-01 5.00000000e-01] [3.67411649e-02 6.31257446e-01 5.00000000e-01] [6.31257446e-01 3.67411649e-02 5.00000000e-01] [3.68742554e-01 9.63258835e-01 5.00000000e-01] [5.36741165e-01 8.68742554e-01 1.71217184e-33] [4.63258835e-01 1.31257446e-01 0.00000000e+00] [8.17338465e-01 8.17338465e-01 2.51177633e-01] [1.82661535e-01 1.82661535e-01 2.51177633e-01] [6.82661535e-01 3.17338465e-01 7.51177633e-01] [3.17338465e-01 6.82661535e-01 7.51177633e-01] [6.82661535e-01 3.17338465e-01 2.48822367e-01] [3.17338465e-01 6.82661535e-01 2.48822367e-01] [8.17338465e-01 8.17338465e-01 7.48822367e-01] [1.82661535e-01 1.82661535e-01 7.48822367e-01]] cellpar = Cell([[10.265546219616482, -3.78404901057907e-37, 1.3865923552665476e-32], [-1.617989512706009e-36, 10.265546219616482, 5.131669448770945e-18], [-6.359023919546579e-32, 2.671425691232047e-18, 5.399261650372175]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.00449810e-09 1.00449810e-09 5.02141054e-28] [-1.00449810e-09 -1.00449810e-09 -5.02141054e-28] [-1.00449810e-09 1.00449810e-09 5.02107778e-28] [ 1.00449810e-09 -1.00449810e-09 -5.02141054e-28] [-4.76979922e-09 1.43607768e-09 7.17884446e-28] [ 4.76979922e-09 -1.43607768e-09 -7.17917721e-28] [-1.43607768e-09 -4.76979922e-09 -2.38438680e-27] [ 1.43607768e-09 4.76979922e-09 2.38438680e-27] [ 4.76979922e-09 1.43607768e-09 7.17917721e-28] [-4.76979922e-09 -1.43607768e-09 -7.17884446e-28] [ 1.43607768e-09 -4.76979922e-09 -2.38438680e-27] [-1.43607768e-09 4.76979922e-09 2.38438680e-27] [-1.42974182e-09 3.00809318e-09 1.50368991e-27] [ 1.42974182e-09 -3.00809318e-09 -1.50372319e-27] [-3.00809318e-09 -1.42974182e-09 -7.14700558e-28] [ 3.00809318e-09 1.42974182e-09 7.14733834e-28] [ 1.42974182e-09 3.00809318e-09 1.50372319e-27] [-1.42974182e-09 -3.00809318e-09 -1.50364000e-27] [ 3.00809318e-09 -1.42974182e-09 -7.14783747e-28] [-3.00809318e-09 1.42974182e-09 7.14717196e-28] [ 1.65075492e-09 1.65075492e-09 -6.34730133e-09] [-1.65075492e-09 -1.65075492e-09 -6.34730133e-09] [-1.65075492e-09 1.65075492e-09 -6.34730133e-09] [ 1.65075492e-09 -1.65075492e-09 -6.34730133e-09] [-1.65075492e-09 1.65075492e-09 6.34730133e-09] [ 1.65075492e-09 -1.65075492e-09 6.34730133e-09] [ 1.65075492e-09 1.65075492e-09 6.34730133e-09] [-1.65075492e-09 -1.65075492e-09 6.34730133e-09]] stress = [ 1.81197280e-12 1.81197280e-12 2.14427299e-10 -1.21584806e-26 -4.44768498e-34 2.59714717e-50] energy per atom = -8.027413865945427 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0