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 17:56:40 -240.647688 0.372796 BFGS: 1 17:56:41 -240.675566 0.298844 BFGS: 2 17:56:42 -240.750462 0.289672 BFGS: 3 17:56:43 -240.756027 0.281176 BFGS: 4 17:56:43 -240.772758 0.236594 BFGS: 5 17:56:44 -240.780675 0.203952 BFGS: 6 17:56:45 -240.789253 0.159645 BFGS: 7 17:56:45 -240.795826 0.146693 BFGS: 8 17:56:46 -240.802835 0.115451 BFGS: 9 17:56:46 -240.807947 0.098930 BFGS: 10 17:56:47 -240.811523 0.108222 BFGS: 11 17:56:48 -240.813891 0.111974 BFGS: 12 17:56:48 -240.815368 0.110937 BFGS: 13 17:56:49 -240.816207 0.106874 BFGS: 14 17:56:50 -240.816892 0.100631 BFGS: 15 17:56:52 -240.817716 0.090590 BFGS: 16 17:56:53 -240.818746 0.075545 BFGS: 17 17:56:54 -240.819910 0.056169 BFGS: 18 17:56:55 -240.821001 0.043402 BFGS: 19 17:56:56 -240.821743 0.032872 BFGS: 20 17:56:57 -240.822060 0.017542 BFGS: 21 17:56:58 -240.822157 0.014031 BFGS: 22 17:56:58 -240.822206 0.013142 BFGS: 23 17:56:59 -240.822259 0.012218 BFGS: 24 17:56:59 -240.822308 0.008289 BFGS: 25 17:57:00 -240.822339 0.007955 BFGS: 26 17:57:01 -240.822357 0.006526 BFGS: 27 17:57:01 -240.822376 0.006687 BFGS: 28 17:57:02 -240.822398 0.006228 BFGS: 29 17:57:03 -240.822412 0.003249 BFGS: 30 17:57:03 -240.822415 0.000883 BFGS: 31 17:57:04 -240.822416 0.000446 BFGS: 32 17:57:04 -240.822416 0.000311 BFGS: 33 17:57:05 -240.822416 0.000188 BFGS: 34 17:57:06 -240.822416 0.000087 BFGS: 35 17:57:07 -240.822416 0.000015 BFGS: 36 17:57:07 -240.822416 0.000002 BFGS: 37 17:57:08 -240.822416 0.000000 BFGS: 38 17:57:09 -240.822416 0.000000 BFGS: 39 17:57:09 -240.822416 0.000000 Minimization converged after 39 steps. Maximum force component: 6.347294781786086e-09 eV/Angstrom Maximum stress component: 2.1442597009922798e-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 0.00000000e+00] [3.98343391e-01 3.98343391e-01 6.38497414e-33] [8.98343391e-01 1.01656609e-01 5.00000000e-01] [1.01656609e-01 8.98343391e-01 5.00000000e-01] [6.59063774e-02 7.36928371e-01 5.27919649e-33] [9.34093623e-01 2.63071629e-01 0.00000000e+00] [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 9.80931781e-34] [2.63071629e-01 9.34093623e-01 0.00000000e+00] [8.68742554e-01 5.36741165e-01 0.00000000e+00] [1.31257446e-01 4.63258835e-01 4.28042959e-33] [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 2.21155529e-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([[10.265546219616478, -5.6435032630999965e-37, 1.1226207182952e-32], [2.279733201333358e-36, 10.26554621961648, -3.8731820453051814e-18], [9.539128518564952e-33, -2.0064624932640514e-18, 5.399261650372172]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.00450744e-09 1.00450744e-09 -3.78999821e-28] [-1.00450744e-09 -1.00450744e-09 3.78999821e-28] [-1.00450744e-09 1.00450744e-09 -3.78999821e-28] [ 1.00450744e-09 -1.00450744e-09 3.78999821e-28] [-4.76979461e-09 1.43608582e-09 -5.41867259e-28] [ 4.76979461e-09 -1.43608582e-09 5.41900535e-28] [-1.43608582e-09 -4.76979461e-09 1.79960626e-27] [ 1.43608582e-09 4.76979461e-09 -1.79965617e-27] [ 4.76979461e-09 1.43608582e-09 -5.41900535e-28] [-4.76979461e-09 -1.43608582e-09 5.41867259e-28] [ 1.43608582e-09 -4.76979461e-09 1.79967281e-27] [-1.43608582e-09 4.76979461e-09 -1.79960626e-27] [-1.42974214e-09 3.00809653e-09 -1.13495232e-27] [ 1.42974214e-09 -3.00809653e-09 1.13498559e-27] [-3.00809653e-09 -1.42974214e-09 5.39440519e-28] [ 3.00809653e-09 1.42974214e-09 -5.39440519e-28] [ 1.42974214e-09 3.00809653e-09 -1.13501887e-27] [-1.42974214e-09 -3.00809653e-09 1.13495232e-27] [ 3.00809653e-09 -1.42974214e-09 5.39440519e-28] [-3.00809653e-09 1.42974214e-09 -5.39440519e-28] [ 1.65075126e-09 1.65075126e-09 -6.34729478e-09] [-1.65075126e-09 -1.65075126e-09 -6.34729478e-09] [-1.65075126e-09 1.65075126e-09 -6.34729478e-09] [ 1.65075126e-09 -1.65075126e-09 -6.34729478e-09] [-1.65075126e-09 1.65075126e-09 6.34729478e-09] [ 1.65075126e-09 -1.65075126e-09 6.34729478e-09] [ 1.65075126e-09 1.65075126e-09 6.34729478e-09] [-1.65075126e-09 -1.65075126e-09 6.34729478e-09]] stress = [1.81128137e-12 1.81128137e-12 2.14425970e-10 1.25583774e-27 7.22748808e-34 4.16604623e-51] 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