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_002 ==== 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 17:46:58 -157.915052 6.108910 BFGS: 1 17:46:58 -163.494888 8.456753 BFGS: 2 17:46:59 -165.992581 6.737298 BFGS: 3 17:46:59 -168.231532 2.236166 BFGS: 4 17:46:59 -168.784225 2.149727 BFGS: 5 17:46:59 -169.827572 2.064959 BFGS: 6 17:46:59 -170.415826 1.474506 BFGS: 7 17:46:59 -170.530763 1.461421 BFGS: 8 17:46:59 -170.741336 1.404366 BFGS: 9 17:46:59 -170.935912 1.350105 BFGS: 10 17:46:59 -171.110050 1.288165 BFGS: 11 17:46:59 -171.264939 1.221803 BFGS: 12 17:46:59 -171.400119 1.150096 BFGS: 13 17:47:00 -171.515896 1.073589 BFGS: 14 17:47:00 -171.613176 0.992743 BFGS: 15 17:47:00 -171.694196 0.908808 BFGS: 16 17:47:00 -171.762644 0.823648 BFGS: 17 17:47:00 -171.822770 0.738997 BFGS: 18 17:47:01 -171.877963 0.655840 BFGS: 19 17:47:01 -171.930557 0.574284 BFGS: 20 17:47:01 -171.982216 0.588596 BFGS: 21 17:47:01 -172.034070 0.593298 BFGS: 22 17:47:02 -172.086772 0.636557 BFGS: 23 17:47:02 -172.140540 0.685641 BFGS: 24 17:47:02 -172.195198 0.721721 BFGS: 25 17:47:03 -172.250195 0.742973 BFGS: 26 17:47:03 -172.304595 0.745276 BFGS: 27 17:47:03 -172.357019 0.716994 BFGS: 28 17:47:03 -172.400290 0.624658 BFGS: 29 17:47:03 -172.423281 0.556493 BFGS: 30 17:47:04 -172.448611 0.479763 BFGS: 31 17:47:04 -172.457652 0.435177 BFGS: 32 17:47:04 -172.469014 0.376664 BFGS: 33 17:47:04 -172.483825 0.309964 BFGS: 34 17:47:04 -172.501575 0.300854 BFGS: 35 17:47:04 -172.511805 0.305288 BFGS: 36 17:47:04 -172.514921 0.344191 BFGS: 37 17:47:04 -172.516657 0.364656 BFGS: 38 17:47:04 -172.519313 0.389667 BFGS: 39 17:47:05 -172.523736 0.414708 BFGS: 40 17:47:05 -172.530780 0.433739 BFGS: 41 17:47:05 -172.535925 0.422059 BFGS: 42 17:47:05 -172.537742 0.399229 BFGS: 43 17:47:05 -172.538226 0.386591 BFGS: 44 17:47:05 -172.538449 0.375690 BFGS: 45 17:47:05 -172.538514 0.372440 BFGS: 46 17:47:06 -172.538693 0.363390 BFGS: 47 17:47:06 -172.538901 0.357471 BFGS: 48 17:47:06 -172.539831 0.338343 BFGS: 49 17:47:06 -172.541766 0.313168 BFGS: 50 17:47:06 -172.547538 0.264284 BFGS: 51 17:47:06 -172.559836 0.291780 BFGS: 52 17:47:06 -172.584403 0.290726 BFGS: 53 17:47:06 -172.614459 0.214239 BFGS: 54 17:47:06 -172.633145 0.069013 BFGS: 55 17:47:06 -172.636101 0.028483 BFGS: 56 17:47:06 -172.636263 0.027021 BFGS: 57 17:47:07 -172.636319 0.027030 BFGS: 58 17:47:07 -172.636352 0.033588 BFGS: 59 17:47:07 -172.636361 0.032903 BFGS: 60 17:47:08 -172.636508 0.026039 BFGS: 61 17:47:08 -172.636646 0.018892 BFGS: 62 17:47:08 -172.636806 0.009637 BFGS: 63 17:47:08 -172.636856 0.002176 BFGS: 64 17:47:08 -172.636863 0.000593 BFGS: 65 17:47:09 -172.636863 0.000065 BFGS: 66 17:47:09 -172.636863 0.000003 BFGS: 67 17:47:09 -172.636863 0.000000 BFGS: 68 17:47:09 -172.636863 0.000000 Minimization converged after 68 steps. Maximum force component: 2.5858926007427123e-09 eV/Angstrom Maximum stress component: 1.1308821079720251e-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 1.64748712e-32] [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 1.55423313e-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 4.97354603e-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 1.05687853e-32] [4.61458676e-01 1.36466582e-01 0.00000000e+00]] cellpar = Cell([[10.020498719878814, 1.1692520457919956e-35, 2.3172758765722397e-32], [4.422185977323547e-36, 10.020498719878816, -1.8108906305161807e-17], [-5.077049712253778e-32, -7.729394711885422e-18, 4.95660503809692]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.40441948e-09 2.40441948e-09 -4.34486697e-27] [-2.40441948e-09 -2.40441948e-09 4.34523354e-27] [-2.40441948e-09 2.40441948e-09 -4.34506553e-27] [ 2.40441948e-09 -2.40441948e-09 4.34498916e-27] [ 1.63428166e-09 2.58589260e-09 -4.67318161e-27] [-1.63428166e-09 -2.58589260e-09 4.67312815e-27] [-2.58589260e-09 1.63428166e-09 -2.95339006e-27] [ 2.58589260e-09 -1.63428166e-09 2.95340533e-27] [-1.63428166e-09 2.58589260e-09 -4.67312815e-27] [ 1.63428166e-09 -2.58589260e-09 4.67318924e-27] [ 2.58589260e-09 1.63428166e-09 -2.95339006e-27] [-2.58589260e-09 -1.63428166e-09 2.95337478e-27] [ 2.12144141e-09 -1.34622580e-09 2.43291114e-27] [-2.12144141e-09 1.34622580e-09 -2.43275841e-27] [ 1.34622580e-09 2.12144141e-09 -3.83382899e-27] [-1.34622580e-09 -2.12144141e-09 3.83371731e-27] [-2.12144141e-09 -1.34622580e-09 2.43281473e-27] [ 2.12144141e-09 1.34622580e-09 -2.43288060e-27] [-1.34622580e-09 2.12144141e-09 -3.83371731e-27] [ 1.34622580e-09 -2.12144141e-09 3.83383949e-27]] stress = [ 2.94003252e-11 2.94003252e-11 -1.13088211e-10 1.90197215e-26 5.84570024e-43 -6.42054102e-59] energy per atom = -7.847130122344485 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0