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: Sim_LAMMPS_Polymorphic_Zhou_2004_CuTa__SM_453737875254_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 17:46:25 -152.653928 0.499473 BFGS: 1 17:46:26 -152.677945 0.477223 BFGS: 2 17:46:26 -152.761193 0.315817 BFGS: 3 17:46:27 -152.766900 0.289136 BFGS: 4 17:46:27 -152.785308 0.220131 BFGS: 5 17:46:28 -152.806901 0.232836 BFGS: 6 17:46:28 -152.827209 0.199124 BFGS: 7 17:46:28 -152.842351 0.239348 BFGS: 8 17:46:28 -152.847698 0.269981 BFGS: 9 17:46:29 -152.852209 0.273665 BFGS: 10 17:46:29 -152.856536 0.261917 BFGS: 11 17:46:29 -152.860526 0.245398 BFGS: 12 17:46:29 -152.865388 0.226843 BFGS: 13 17:46:29 -152.872985 0.201302 BFGS: 14 17:46:29 -152.882661 0.204366 BFGS: 15 17:46:29 -152.892372 0.189024 BFGS: 16 17:46:30 -152.901692 0.155791 BFGS: 17 17:46:30 -152.909751 0.110496 BFGS: 18 17:46:30 -152.915409 0.060053 BFGS: 19 17:46:30 -152.917267 0.042257 BFGS: 20 17:46:30 -152.917706 0.042490 BFGS: 21 17:46:30 -152.918842 0.042841 BFGS: 22 17:46:30 -152.919965 0.038201 BFGS: 23 17:46:30 -152.921395 0.036174 BFGS: 24 17:46:31 -152.922101 0.023583 BFGS: 25 17:46:31 -152.922306 0.016199 BFGS: 26 17:46:32 -152.922375 0.014991 BFGS: 27 17:46:33 -152.922500 0.015054 BFGS: 28 17:46:33 -152.922730 0.016437 BFGS: 29 17:46:34 -152.923034 0.015321 BFGS: 30 17:46:35 -152.923236 0.009218 BFGS: 31 17:46:36 -152.923289 0.008446 BFGS: 32 17:46:37 -152.923297 0.007071 BFGS: 33 17:46:37 -152.923303 0.005678 BFGS: 34 17:46:38 -152.923315 0.002907 BFGS: 35 17:46:39 -152.923324 0.002010 BFGS: 36 17:46:40 -152.923328 0.000641 BFGS: 37 17:46:40 -152.923329 0.000189 BFGS: 38 17:46:40 -152.923329 0.000020 BFGS: 39 17:46:41 -152.923329 0.000001 BFGS: 40 17:46:41 -152.923329 0.000000 BFGS: 41 17:46:41 -152.923329 0.000000 BFGS: 42 17:46:41 -152.923329 0.000000 Minimization converged after 42 steps. Maximum force component: 7.593570789578342e-09 eV/Angstrom Maximum stress component: 3.291806294571212e-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'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.03032139e-01 6.03032139e-01 1.02872492e-32] [3.96967861e-01 3.96967861e-01 0.00000000e+00] [8.96967861e-01 1.03032139e-01 5.00000000e-01] [1.03032139e-01 8.96967861e-01 5.00000000e-01] [9.30492429e-01 2.58591066e-01 0.00000000e+00] [6.95075715e-02 7.41408934e-01 5.53928804e-33] [2.41408934e-01 4.30492429e-01 5.00000000e-01] [7.58591066e-01 5.69507571e-01 5.00000000e-01] [5.69507571e-01 7.58591066e-01 5.00000000e-01] [4.30492429e-01 2.41408934e-01 5.00000000e-01] [2.58591066e-01 9.30492429e-01 0.00000000e+00] [7.41408934e-01 6.95075715e-02 3.70934467e-33] [8.75521292e-01 5.35632648e-01 0.00000000e+00] [1.24478708e-01 4.64367352e-01 3.56097088e-33] [9.64367352e-01 3.75521292e-01 5.00000000e-01] [3.56326476e-02 6.24478708e-01 5.00000000e-01] [6.24478708e-01 3.56326476e-02 5.00000000e-01] [3.75521292e-01 9.64367352e-01 5.00000000e-01] [5.35632648e-01 8.75521292e-01 0.00000000e+00] [4.64367352e-01 1.24478708e-01 5.63820390e-33]] cellpar = Cell([[10.395884294964075, -4.599303589370937e-36, -4.942255658363734e-32], [-1.2899457849275948e-35, 10.395884294964079, 5.955928232704077e-18], [-5.92597111209811e-32, 2.9761262205640106e-18, 4.867596524826117]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.21855695e-10 -3.21855695e-10 -1.84395032e-28] [ 3.21855695e-10 3.21855695e-10 1.84395032e-28] [ 3.21855695e-10 -3.21855695e-10 -1.84395032e-28] [-3.21855695e-10 3.21855695e-10 1.84395032e-28] [ 1.08898363e-10 4.35094062e-09 2.49270667e-27] [-1.08898363e-10 -4.35094062e-09 -2.49270667e-27] [-4.35094062e-09 1.08898363e-10 6.23891932e-29] [ 4.35094062e-09 -1.08898363e-10 -6.24491909e-29] [-1.08898363e-10 4.35094062e-09 2.49270667e-27] [ 1.08898363e-10 -4.35094062e-09 -2.49270667e-27] [ 4.35094062e-09 1.08898363e-10 6.24191920e-29] [-4.35094062e-09 -1.08898363e-10 -6.23891932e-29] [ 7.59357079e-09 -2.61480351e-09 -1.49805265e-27] [-7.59357079e-09 2.61480351e-09 1.49805265e-27] [ 2.61480351e-09 7.59357079e-09 4.35041883e-27] [-2.61480351e-09 -7.59357079e-09 -4.35044883e-27] [-7.59357079e-09 -2.61480351e-09 -1.49805265e-27] [ 7.59357079e-09 2.61480351e-09 1.49805265e-27] [-2.61480351e-09 7.59357079e-09 4.35044883e-27] [ 2.61480351e-09 -7.59357079e-09 -4.35041883e-27]] stress = [-1.07696507e-10 -1.07696507e-10 -3.29180629e-10 1.35009154e-25 3.04476975e-35 -7.91385022e-51] energy per atom = -6.951061395548729 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0