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 17:46:23 -157.915052 6.108910 BFGS: 1 17:46:24 -163.494888 8.456753 BFGS: 2 17:46:24 -165.992581 6.737298 BFGS: 3 17:46:24 -168.231532 2.236166 BFGS: 4 17:46:24 -168.784225 2.149727 BFGS: 5 17:46:24 -169.827572 2.064959 BFGS: 6 17:46:24 -170.415826 1.474506 BFGS: 7 17:46:24 -170.530763 1.461421 BFGS: 8 17:46:24 -170.741336 1.404366 BFGS: 9 17:46:24 -170.935912 1.350105 BFGS: 10 17:46:24 -171.110050 1.288165 BFGS: 11 17:46:24 -171.264939 1.221803 BFGS: 12 17:46:25 -171.400118 1.150095 BFGS: 13 17:46:25 -171.515895 1.073588 BFGS: 14 17:46:25 -171.613175 0.992742 BFGS: 15 17:46:25 -171.694194 0.908807 BFGS: 16 17:46:25 -171.762643 0.823646 BFGS: 17 17:46:25 -171.822768 0.738996 BFGS: 18 17:46:25 -171.877961 0.655839 BFGS: 19 17:46:25 -171.930555 0.574282 BFGS: 20 17:46:25 -171.982213 0.588601 BFGS: 21 17:46:26 -172.034068 0.593304 BFGS: 22 17:46:26 -172.086770 0.636554 BFGS: 23 17:46:26 -172.140538 0.685637 BFGS: 24 17:46:26 -172.195196 0.721716 BFGS: 25 17:46:26 -172.250193 0.742968 BFGS: 26 17:46:26 -172.304593 0.745271 BFGS: 27 17:46:26 -172.357018 0.716988 BFGS: 28 17:46:26 -172.400289 0.624654 BFGS: 29 17:46:26 -172.423280 0.556494 BFGS: 30 17:46:26 -172.448610 0.479764 BFGS: 31 17:46:26 -172.457651 0.435177 BFGS: 32 17:46:26 -172.469014 0.376664 BFGS: 33 17:46:27 -172.483825 0.309965 BFGS: 34 17:46:27 -172.501574 0.300852 BFGS: 35 17:46:27 -172.511804 0.305289 BFGS: 36 17:46:27 -172.514920 0.344192 BFGS: 37 17:46:27 -172.516656 0.364656 BFGS: 38 17:46:27 -172.519313 0.389667 BFGS: 39 17:46:27 -172.523735 0.414708 BFGS: 40 17:46:27 -172.530780 0.433740 BFGS: 41 17:46:28 -172.535925 0.422059 BFGS: 42 17:46:28 -172.537742 0.399230 BFGS: 43 17:46:28 -172.538226 0.386592 BFGS: 44 17:46:28 -172.538448 0.375691 BFGS: 45 17:46:28 -172.538513 0.372441 BFGS: 46 17:46:28 -172.538692 0.363390 BFGS: 47 17:46:28 -172.538901 0.357472 BFGS: 48 17:46:28 -172.539831 0.338344 BFGS: 49 17:46:28 -172.541765 0.313170 BFGS: 50 17:46:28 -172.547537 0.264282 BFGS: 51 17:46:28 -172.559835 0.291777 BFGS: 52 17:46:28 -172.584402 0.290724 BFGS: 53 17:46:29 -172.614458 0.214241 BFGS: 54 17:46:29 -172.633145 0.069015 BFGS: 55 17:46:29 -172.636101 0.028484 BFGS: 56 17:46:29 -172.636263 0.027021 BFGS: 57 17:46:29 -172.636319 0.027030 BFGS: 58 17:46:29 -172.636352 0.033590 BFGS: 59 17:46:29 -172.636361 0.032904 BFGS: 60 17:46:30 -172.636508 0.026021 BFGS: 61 17:46:30 -172.636646 0.018892 BFGS: 62 17:46:30 -172.636807 0.009635 BFGS: 63 17:46:30 -172.636856 0.002175 BFGS: 64 17:46:30 -172.636863 0.000593 BFGS: 65 17:46:31 -172.636863 0.000065 BFGS: 66 17:46:31 -172.636863 0.000003 BFGS: 67 17:46:31 -172.636863 0.000000 BFGS: 68 17:46:31 -172.636863 0.000000 Minimization converged after 68 steps. Maximum force component: 2.5874255069551247e-09 eV/Angstrom Maximum stress component: 1.1304293728032325e-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 6.76091413e-33] [4.00779858e-01 4.00779858e-01 0.00000000e+00] [9.00779858e-01 9.92201419e-02 5.00000000e-01] [9.92201419e-02 9.00779858e-01 5.00000000e-01] [9.32265613e-01 2.67972641e-01 0.00000000e+00] [6.77343866e-02 7.32027359e-01 1.32886933e-32] [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 7.30489573e-33] [7.32027359e-01 6.77343866e-02 0.00000000e+00] [8.63533418e-01 5.38541324e-01 3.96329449e-33] [1.36466582e-01 4.61458676e-01 1.86507976e-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 6.37235585e-33] [4.61458676e-01 1.36466582e-01 2.91418712e-34]] cellpar = Cell([[10.020498719878525, -5.6346500486550296e-36, -1.4082764454231989e-31], [-1.0333540070285266e-35, 10.020498719878521, 4.572736803133645e-18], [-5.578452882389192e-32, 3.208278815855873e-18, 4.956605038097178]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.40483995e-09 2.40483995e-09 1.09742044e-27] [-2.40483995e-09 -2.40483995e-09 -1.09742044e-27] [-2.40483995e-09 2.40483995e-09 1.09742044e-27] [ 2.40483995e-09 -2.40483995e-09 -1.09742044e-27] [ 1.63563690e-09 2.58742551e-09 1.18074122e-27] [-1.63563690e-09 -2.58742551e-09 -1.18074122e-27] [-2.58742551e-09 1.63563690e-09 7.46403672e-28] [ 2.58742551e-09 -1.63563690e-09 -7.46403672e-28] [-1.63563690e-09 2.58742551e-09 1.18074122e-27] [ 1.63563690e-09 -2.58742551e-09 -1.18074122e-27] [ 2.58742551e-09 1.63563690e-09 7.46403672e-28] [-2.58742551e-09 -1.63563690e-09 -7.46403672e-28] [ 2.11941713e-09 -1.34653597e-09 -6.14475862e-28] [-2.11941713e-09 1.34653597e-09 6.14475862e-28] [ 1.34653597e-09 2.11941713e-09 9.67171096e-28] [-1.34653597e-09 -2.11941713e-09 -9.67171096e-28] [-2.11941713e-09 -1.34653597e-09 -6.14475862e-28] [ 2.11941713e-09 1.34653597e-09 6.14475862e-28] [-1.34653597e-09 2.11941713e-09 9.67171096e-28] [ 1.34653597e-09 -2.11941713e-09 -9.67171096e-28]] stress = [ 2.93860324e-11 2.93860324e-11 -1.13042937e-10 -1.52976069e-26 -8.68590055e-34 -1.42068055e-49] energy per atom = -7.847130122344481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0