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_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== 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 17:33:56 -157.915052 6.1089 BFGS: 1 17:33:56 -163.494888 8.4568 BFGS: 2 17:33:56 -165.992581 6.7373 BFGS: 3 17:33:56 -168.231532 2.2362 BFGS: 4 17:33:56 -168.784225 2.1497 BFGS: 5 17:33:56 -169.827572 2.0650 BFGS: 6 17:33:56 -170.415826 1.4745 BFGS: 7 17:33:56 -170.530763 1.4614 BFGS: 8 17:33:56 -170.741336 1.4044 BFGS: 9 17:33:56 -170.935912 1.3501 BFGS: 10 17:33:56 -171.110050 1.2882 BFGS: 11 17:33:56 -171.264939 1.2218 BFGS: 12 17:33:56 -171.400118 1.1501 BFGS: 13 17:33:56 -171.515895 1.0736 BFGS: 14 17:33:56 -171.613175 0.9927 BFGS: 15 17:33:56 -171.694194 0.9088 BFGS: 16 17:33:56 -171.762643 0.8236 BFGS: 17 17:33:56 -171.822768 0.7390 BFGS: 18 17:33:56 -171.877961 0.6558 BFGS: 19 17:33:57 -171.930555 0.5743 BFGS: 20 17:33:57 -171.982213 0.5886 BFGS: 21 17:33:57 -172.034068 0.5933 BFGS: 22 17:33:57 -172.086770 0.6366 BFGS: 23 17:33:57 -172.140538 0.6856 BFGS: 24 17:33:57 -172.195196 0.7217 BFGS: 25 17:33:57 -172.250193 0.7430 BFGS: 26 17:33:57 -172.304593 0.7453 BFGS: 27 17:33:57 -172.357018 0.7170 BFGS: 28 17:33:57 -172.400289 0.6247 BFGS: 29 17:33:57 -172.423280 0.5565 BFGS: 30 17:33:57 -172.448610 0.4798 BFGS: 31 17:33:57 -172.457651 0.4352 BFGS: 32 17:33:57 -172.469014 0.3767 BFGS: 33 17:33:57 -172.483825 0.3100 BFGS: 34 17:33:57 -172.501574 0.3009 BFGS: 35 17:33:57 -172.511804 0.3053 BFGS: 36 17:33:57 -172.514920 0.3442 BFGS: 37 17:33:57 -172.516656 0.3647 BFGS: 38 17:33:57 -172.519313 0.3897 BFGS: 39 17:33:57 -172.523735 0.4147 BFGS: 40 17:33:57 -172.530780 0.4337 BFGS: 41 17:33:57 -172.535925 0.4221 BFGS: 42 17:33:57 -172.537742 0.3992 BFGS: 43 17:33:57 -172.538226 0.3866 BFGS: 44 17:33:57 -172.538448 0.3757 BFGS: 45 17:33:57 -172.538513 0.3724 BFGS: 46 17:33:57 -172.538692 0.3634 BFGS: 47 17:33:57 -172.538901 0.3575 BFGS: 48 17:33:57 -172.539831 0.3383 BFGS: 49 17:33:57 -172.541765 0.3132 BFGS: 50 17:33:57 -172.547537 0.2643 BFGS: 51 17:33:57 -172.559835 0.2918 BFGS: 52 17:33:57 -172.584402 0.2907 BFGS: 53 17:33:57 -172.614458 0.2142 BFGS: 54 17:33:57 -172.633145 0.0690 BFGS: 55 17:33:57 -172.636101 0.0285 BFGS: 56 17:33:57 -172.636263 0.0270 BFGS: 57 17:33:57 -172.636319 0.0270 BFGS: 58 17:33:57 -172.636352 0.0336 BFGS: 59 17:33:57 -172.636361 0.0329 BFGS: 60 17:33:57 -172.636508 0.0260 BFGS: 61 17:33:57 -172.636646 0.0189 BFGS: 62 17:33:57 -172.636807 0.0096 BFGS: 63 17:33:57 -172.636856 0.0022 BFGS: 64 17:33:57 -172.636863 0.0006 BFGS: 65 17:33:57 -172.636863 0.0001 BFGS: 66 17:33:57 -172.636863 0.0000 BFGS: 67 17:33:57 -172.636863 0.0000 BFGS: 68 17:33:57 -172.636863 0.0000 Minimization converged after 68 steps. Maximum force component: 2.5873818571704792e-09 eV/Angstrom Maximum stress component: 1.130410461780887e-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] [5.99220142e-01 5.99220142e-01 3.10846627e-34] [4.00779858e-01 4.00779858e-01 1.08796319e-33] [9.00779858e-01 9.92201419e-02 5.00000000e-01] [9.92201419e-02 9.00779858e-01 5.00000000e-01] [9.32265613e-01 2.67972641e-01 7.77116567e-34] [6.77343866e-02 7.32027359e-01 0.00000000e+00] [2.32027359e-01 4.32265613e-01 5.00000000e-01] [7.67972641e-01 5.67734387e-01 5.00000000e-01] [5.67734387e-01 7.67972641e-01 5.00000000e-01] [4.32265613e-01 2.32027359e-01 5.00000000e-01] [2.67972641e-01 9.32265613e-01 3.73015952e-33] [7.32027359e-01 6.77343866e-02 0.00000000e+00] [8.63533418e-01 5.38541324e-01 0.00000000e+00] [1.36466582e-01 4.61458676e-01 7.46031904e-33] [9.61458676e-01 3.63533418e-01 5.00000000e-01] [3.85413236e-02 6.36466582e-01 5.00000000e-01] [6.36466582e-01 3.85413236e-02 5.00000000e-01] [3.63533418e-01 9.61458676e-01 5.00000000e-01] [5.38541324e-01 8.63533418e-01 2.17592639e-33] [4.61458676e-01 1.36466582e-01 0.00000000e+00]] cellpar = Cell([[10.020498719878523, 5.702822457583439e-35, 8.16336564975615e-33], [5.790886033272735e-35, 10.020498719878525, 1.543513042540673e-17], [1.275483656570123e-31, 7.098363987956185e-18, 4.95660503809718]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.40484834e-09 2.40484834e-09 3.70627644e-27] [-2.40484834e-09 -2.40484834e-09 -3.70529892e-27] [-2.40484834e-09 2.40484834e-09 3.70627644e-27] [ 2.40484834e-09 -2.40484834e-09 -3.70627644e-27] [ 1.63562604e-09 2.58738186e-09 3.98548790e-27] [-1.63562604e-09 -2.58738186e-09 -3.98548790e-27] [-2.58738186e-09 1.63562604e-09 2.51944559e-27] [ 2.58738186e-09 -1.63562604e-09 -2.51944559e-27] [-1.63562604e-09 2.58738186e-09 3.98548790e-27] [ 1.63562604e-09 -2.58738186e-09 -3.98548790e-27] [ 2.58738186e-09 1.63562604e-09 2.51944559e-27] [-2.58738186e-09 -1.63562604e-09 -2.51944559e-27] [ 2.11946021e-09 -1.34654674e-09 -2.07416069e-27] [-2.11946021e-09 1.34654674e-09 2.07416069e-27] [ 1.34654674e-09 2.11946021e-09 3.26496660e-27] [-1.34654674e-09 -2.11946021e-09 -3.26472222e-27] [-2.11946021e-09 -1.34654674e-09 -2.07416069e-27] [ 2.11946021e-09 1.34654674e-09 2.07440507e-27] [-1.34654674e-09 2.11946021e-09 3.26472222e-27] [ 1.34654674e-09 -2.11946021e-09 -3.26496660e-27]] stress = [ 2.93863583e-11 2.93863583e-11 -1.13041046e-10 -2.86782488e-27 -7.94139480e-33 -4.45555962e-49] energy per atom = -7.8471301223444865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0