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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_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 09:52:28 -157.915052 6.108910 BFGS: 1 09:52:28 -163.494888 8.456753 BFGS: 2 09:52:28 -165.992581 6.737298 BFGS: 3 09:52:28 -168.231532 2.236166 BFGS: 4 09:52:28 -168.784225 2.149727 BFGS: 5 09:52:28 -169.827572 2.064959 BFGS: 6 09:52:28 -170.415826 1.474506 BFGS: 7 09:52:28 -170.530763 1.461421 BFGS: 8 09:52:28 -170.741336 1.404366 BFGS: 9 09:52:28 -170.935912 1.350105 BFGS: 10 09:52:28 -171.110050 1.288165 BFGS: 11 09:52:28 -171.264939 1.221803 BFGS: 12 09:52:28 -171.400119 1.150096 BFGS: 13 09:52:28 -171.515896 1.073589 BFGS: 14 09:52:28 -171.613176 0.992743 BFGS: 15 09:52:28 -171.694196 0.908808 BFGS: 16 09:52:28 -171.762644 0.823648 BFGS: 17 09:52:28 -171.822770 0.738997 BFGS: 18 09:52:28 -171.877963 0.655840 BFGS: 19 09:52:28 -171.930557 0.574284 BFGS: 20 09:52:28 -171.982216 0.588596 BFGS: 21 09:52:28 -172.034070 0.593298 BFGS: 22 09:52:28 -172.086772 0.636557 BFGS: 23 09:52:28 -172.140540 0.685641 BFGS: 24 09:52:28 -172.195198 0.721721 BFGS: 25 09:52:28 -172.250195 0.742973 BFGS: 26 09:52:28 -172.304595 0.745276 BFGS: 27 09:52:28 -172.357019 0.716994 BFGS: 28 09:52:28 -172.400290 0.624658 BFGS: 29 09:52:28 -172.423281 0.556493 BFGS: 30 09:52:28 -172.448611 0.479763 BFGS: 31 09:52:28 -172.457652 0.435177 BFGS: 32 09:52:28 -172.469014 0.376664 BFGS: 33 09:52:28 -172.483825 0.309964 BFGS: 34 09:52:28 -172.501575 0.300854 BFGS: 35 09:52:28 -172.511805 0.305288 BFGS: 36 09:52:28 -172.514921 0.344191 BFGS: 37 09:52:28 -172.516657 0.364656 BFGS: 38 09:52:29 -172.519313 0.389667 BFGS: 39 09:52:29 -172.523736 0.414708 BFGS: 40 09:52:29 -172.530780 0.433739 BFGS: 41 09:52:29 -172.535925 0.422059 BFGS: 42 09:52:29 -172.537742 0.399229 BFGS: 43 09:52:29 -172.538226 0.386591 BFGS: 44 09:52:29 -172.538449 0.375690 BFGS: 45 09:52:29 -172.538514 0.372440 BFGS: 46 09:52:29 -172.538693 0.363390 BFGS: 47 09:52:29 -172.538901 0.357471 BFGS: 48 09:52:29 -172.539831 0.338343 BFGS: 49 09:52:29 -172.541766 0.313168 BFGS: 50 09:52:29 -172.547538 0.264284 BFGS: 51 09:52:29 -172.559836 0.291780 BFGS: 52 09:52:29 -172.584403 0.290726 BFGS: 53 09:52:29 -172.614459 0.214239 BFGS: 54 09:52:29 -172.633145 0.069013 BFGS: 55 09:52:29 -172.636101 0.028483 BFGS: 56 09:52:29 -172.636263 0.027021 BFGS: 57 09:52:29 -172.636319 0.027030 BFGS: 58 09:52:29 -172.636352 0.033588 BFGS: 59 09:52:29 -172.636361 0.032903 BFGS: 60 09:52:29 -172.636508 0.026039 BFGS: 61 09:52:29 -172.636646 0.018892 BFGS: 62 09:52:29 -172.636806 0.009637 BFGS: 63 09:52:29 -172.636856 0.002176 BFGS: 64 09:52:29 -172.636863 0.000593 BFGS: 65 09:52:29 -172.636863 0.000065 BFGS: 66 09:52:29 -172.636863 0.000003 BFGS: 67 09:52:29 -172.636863 0.000000 BFGS: 68 09:52:29 -172.636863 0.000000 Minimization converged after 68 steps. Maximum force component: 2.5858282000010284e-09 eV/Angstrom Maximum stress component: 1.1308730244345674e-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 5.59523928e-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 8.39285892e-33] [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 1.49206381e-32] [7.32027359e-01 6.77343866e-02 0.00000000e+00] [8.63533418e-01 5.38541324e-01 0.00000000e+00] [1.36466582e-01 4.61458676e-01 0.00000000e+00] [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 6.21693253e-33] [4.61458676e-01 1.36466582e-01 0.00000000e+00]] cellpar = Cell([[10.020498719878812, -4.3359400538869026e-35, -1.3281327116998784e-31], [3.7147964267490396e-36, 10.020498719878812, -3.806842839735603e-17], [3.8476561421913334e-32, -1.6960372503600728e-17, 4.95660503809692]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.40442357e-09 2.40442357e-09 -9.13551554e-27] [-2.40442357e-09 -2.40442357e-09 9.13453802e-27] [-2.40442357e-09 2.40442357e-09 -9.13551554e-27] [ 2.40442357e-09 -2.40442357e-09 9.13453802e-27] [ 1.63426399e-09 2.58582820e-09 -9.82370423e-27] [-1.63426399e-09 -2.58582820e-09 9.82370423e-27] [-2.58582820e-09 1.63426399e-09 -6.20914799e-27] [ 2.58582820e-09 -1.63426399e-09 6.20865923e-27] [-1.63426399e-09 2.58582820e-09 -9.82370423e-27] [ 1.63426399e-09 -2.58582820e-09 9.82370423e-27] [ 2.58582820e-09 1.63426399e-09 -6.20865923e-27] [-2.58582820e-09 -1.63426399e-09 6.20914799e-27] [ 2.12148846e-09 -1.34623445e-09 5.11466345e-27] [-2.12148846e-09 1.34623445e-09 -5.11441907e-27] [ 1.34623445e-09 2.12148846e-09 -8.05989627e-27] [-1.34623445e-09 -2.12148846e-09 8.06014065e-27] [-2.12148846e-09 -1.34623445e-09 5.11441907e-27] [ 2.12148846e-09 1.34623445e-09 -5.11441907e-27] [-1.34623445e-09 2.12148846e-09 -8.06014065e-27] [ 1.34623445e-09 -2.12148846e-09 8.05965189e-27]] stress = [ 2.93996091e-11 2.93996091e-11 -1.13087302e-10 -4.58942944e-28 -1.58827896e-32 8.72231947e-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