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: MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002 ==== 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 17:57:06 -237.035203 0.987936 BFGS: 1 17:57:07 -237.079243 0.951792 BFGS: 2 17:57:07 -237.221491 0.823506 BFGS: 3 17:57:07 -237.342230 0.693814 BFGS: 4 17:57:07 -237.441197 0.566067 BFGS: 5 17:57:08 -237.518411 0.442426 BFGS: 6 17:57:08 -237.573952 0.314874 BFGS: 7 17:57:08 -237.608462 0.184242 BFGS: 8 17:57:08 -237.624049 0.144255 BFGS: 9 17:57:08 -237.627914 0.116905 BFGS: 10 17:57:09 -237.634110 0.055652 BFGS: 11 17:57:09 -237.635329 0.039418 BFGS: 12 17:57:09 -237.635744 0.025012 BFGS: 13 17:57:09 -237.635952 0.016365 BFGS: 14 17:57:10 -237.636152 0.013350 BFGS: 15 17:57:10 -237.636236 0.011822 BFGS: 16 17:57:10 -237.636293 0.016020 BFGS: 17 17:57:10 -237.636355 0.018973 BFGS: 18 17:57:10 -237.636417 0.018953 BFGS: 19 17:57:10 -237.636457 0.015808 BFGS: 20 17:57:11 -237.636484 0.012091 BFGS: 21 17:57:11 -237.636516 0.009802 BFGS: 22 17:57:11 -237.636561 0.008126 BFGS: 23 17:57:12 -237.636605 0.006731 BFGS: 24 17:57:12 -237.636627 0.004020 BFGS: 25 17:57:12 -237.636633 0.004871 BFGS: 26 17:57:12 -237.636637 0.005673 BFGS: 27 17:57:13 -237.636642 0.006004 BFGS: 28 17:57:13 -237.636648 0.005346 BFGS: 29 17:57:13 -237.636654 0.003915 BFGS: 30 17:57:13 -237.636658 0.003034 BFGS: 31 17:57:13 -237.636662 0.003424 BFGS: 32 17:57:13 -237.636666 0.003233 BFGS: 33 17:57:13 -237.636672 0.004310 BFGS: 34 17:57:14 -237.636678 0.005083 BFGS: 35 17:57:14 -237.636684 0.003795 BFGS: 36 17:57:14 -237.636687 0.001548 BFGS: 37 17:57:14 -237.636688 0.000971 BFGS: 38 17:57:15 -237.636688 0.000674 BFGS: 39 17:57:15 -237.636688 0.000379 BFGS: 40 17:57:15 -237.636688 0.000151 BFGS: 41 17:57:15 -237.636688 0.000056 BFGS: 42 17:57:16 -237.636688 0.000014 BFGS: 43 17:57:16 -237.636688 0.000003 BFGS: 44 17:57:16 -237.636688 0.000000 BFGS: 45 17:57:16 -237.636688 0.000000 BFGS: 46 17:57:16 -237.636688 0.000000 Minimization converged after 46 steps. Maximum force component: 2.922503757762584e-09 eV/Angstrom Maximum stress component: 1.3475613738184196e-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', '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] [6.01204077e-01 6.01204077e-01 0.00000000e+00] [3.98795923e-01 3.98795923e-01 3.62271368e-34] [8.98795923e-01 1.01204077e-01 5.00000000e-01] [1.01204077e-01 8.98795923e-01 5.00000000e-01] [6.45973848e-02 7.37343906e-01 5.36161624e-33] [9.35402615e-01 2.62656094e-01 0.00000000e+00] [7.62656094e-01 5.64597385e-01 5.00000000e-01] [2.37343906e-01 4.35402615e-01 5.00000000e-01] [4.35402615e-01 2.37343906e-01 5.00000000e-01] [5.64597385e-01 7.62656094e-01 5.00000000e-01] [7.37343906e-01 6.45973848e-02 3.64082725e-33] [2.62656094e-01 9.35402615e-01 0.00000000e+00] [8.69290053e-01 5.34578229e-01 0.00000000e+00] [1.30709947e-01 4.65421771e-01 2.10117393e-33] [9.65421771e-01 3.69290053e-01 5.00000000e-01] [3.45782292e-02 6.30709947e-01 5.00000000e-01] [6.30709947e-01 3.45782292e-02 5.00000000e-01] [3.69290053e-01 9.65421771e-01 5.00000000e-01] [5.34578229e-01 8.69290053e-01 3.62271368e-33] [4.65421771e-01 1.30709947e-01 0.00000000e+00] [8.16761025e-01 8.16761025e-01 2.50704195e-01] [1.83238975e-01 1.83238975e-01 2.50704195e-01] [6.83238975e-01 3.16761025e-01 7.50704195e-01] [3.16761025e-01 6.83238975e-01 7.50704195e-01] [6.83238975e-01 3.16761025e-01 2.49295805e-01] [3.16761025e-01 6.83238975e-01 2.49295805e-01] [8.16761025e-01 8.16761025e-01 7.49295805e-01] [1.83238975e-01 1.83238975e-01 7.49295805e-01]] cellpar = Cell([[10.220540143082118, 1.621121742178261e-36, 1.0314477018479391e-31], [-4.7403686425134184e-36, 10.220540143082122, 5.354892946760498e-18], [9.942453085179615e-33, 2.778039391901712e-18, 5.316263208484592]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.11809758e-10 -1.11809758e-10 -5.85809829e-29] [ 1.11809758e-10 1.11809758e-10 5.85809829e-29] [ 1.11809758e-10 -1.11809758e-10 -5.85809829e-29] [-1.11809758e-10 1.11809758e-10 5.85809829e-29] [ 2.85195004e-09 -8.67310514e-10 -4.54413846e-28] [-2.85195004e-09 8.67310514e-10 4.54348318e-28] [ 8.67310514e-10 2.85195004e-09 1.49430037e-27] [-8.67310514e-10 -2.85195004e-09 -1.49423484e-27] [-2.85195004e-09 -8.67310514e-10 -4.54348318e-28] [ 2.85195004e-09 8.67310514e-10 4.54413846e-28] [-8.67310514e-10 2.85195004e-09 1.49423484e-27] [ 8.67310514e-10 -2.85195004e-09 -1.49426760e-27] [-6.33996200e-10 -5.64453497e-10 -2.95671097e-28] [ 6.33996200e-10 5.64453497e-10 2.95769389e-28] [ 5.64453497e-10 -6.33996200e-10 -3.32237970e-28] [-5.64453497e-10 6.33996200e-10 3.32237970e-28] [ 6.33996200e-10 -5.64453497e-10 -2.95736625e-28] [-6.33996200e-10 5.64453497e-10 2.95703861e-28] [-5.64453497e-10 -6.33996200e-10 -3.32237970e-28] [ 5.64453497e-10 6.33996200e-10 3.32237970e-28] [-1.29272888e-09 -1.29272888e-09 2.92250376e-09] [ 1.29272888e-09 1.29272888e-09 2.92250376e-09] [ 1.29272888e-09 -1.29272888e-09 2.92250376e-09] [-1.29272888e-09 1.29272888e-09 2.92250376e-09] [ 1.29272888e-09 -1.29272888e-09 -2.92250376e-09] [-1.29272888e-09 1.29272888e-09 -2.92250376e-09] [-1.29272888e-09 -1.29272888e-09 -2.92250376e-09] [ 1.29272888e-09 1.29272888e-09 -2.92250376e-09]] stress = [ 1.34756137e-11 1.34756137e-11 1.10296817e-11 -2.82904461e-27 -1.96209939e-44 4.61850553e-60] energy per atom = -7.921222938540269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0