element(s): ['H', 'V'] AFLOW prototype label: AB2_tI24_141_c_h Parameter names: ['a', 'c/a', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.9333', '1.1441356', '0.50236441', '0.26726221'] model name: MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'V'] representative atom coordinates = [[0. 0.25 0.125 ] [0. 0.25236441 0.39226221]] spacegroup = 141 cell = [[5.9333, 0, 0], [0, 5.9333, 0], [0, 0, 6.7885]] ========================================= Step Time Energy fmax BFGS: 0 13:43:58 -105.561471 2.4683 BFGS: 1 13:43:59 -106.869958 2.0852 BFGS: 2 13:43:59 -108.342988 1.5012 BFGS: 3 13:43:59 -109.328510 0.8630 BFGS: 4 13:43:59 -109.783355 0.5873 BFGS: 5 13:43:59 -109.836174 0.5290 BFGS: 6 13:43:59 -109.890251 0.4874 BFGS: 7 13:43:59 -110.012050 0.4731 BFGS: 8 13:43:59 -110.136089 0.5357 BFGS: 9 13:43:59 -110.262601 0.5724 BFGS: 10 13:43:59 -110.390283 0.5882 BFGS: 11 13:43:59 -110.517676 0.5861 BFGS: 12 13:43:59 -110.642921 0.5687 BFGS: 13 13:43:59 -110.763630 0.5382 BFGS: 14 13:43:59 -110.876910 0.4937 BFGS: 15 13:43:59 -110.978358 0.4281 BFGS: 16 13:43:59 -111.061036 0.3260 BFGS: 17 13:43:59 -111.111348 0.2632 BFGS: 18 13:43:59 -111.122410 0.2524 BFGS: 19 13:43:59 -111.130651 0.2091 BFGS: 20 13:43:59 -111.133316 0.1985 BFGS: 21 13:43:59 -111.149489 0.1476 BFGS: 22 13:43:59 -111.165642 0.1395 BFGS: 23 13:43:59 -111.182209 0.1413 BFGS: 24 13:43:59 -111.197913 0.1469 BFGS: 25 13:43:59 -111.210849 0.1639 BFGS: 26 13:43:59 -111.218767 0.1753 BFGS: 27 13:43:59 -111.220233 0.1743 BFGS: 28 13:44:00 -111.220951 0.1693 BFGS: 29 13:44:00 -111.222844 0.1533 BFGS: 30 13:44:00 -111.225630 0.1341 BFGS: 31 13:44:00 -111.230621 0.1097 BFGS: 32 13:44:00 -111.235908 0.0976 BFGS: 33 13:44:00 -111.241500 0.1020 BFGS: 34 13:44:00 -111.247258 0.1021 BFGS: 35 13:44:00 -111.253025 0.0990 BFGS: 36 13:44:00 -111.258649 0.0934 BFGS: 37 13:44:00 -111.263982 0.0859 BFGS: 38 13:44:00 -111.268891 0.0766 BFGS: 39 13:44:00 -111.273251 0.0659 BFGS: 40 13:44:00 -111.276951 0.0538 BFGS: 41 13:44:00 -111.279884 0.0405 BFGS: 42 13:44:00 -111.281943 0.0257 BFGS: 43 13:44:00 -111.283002 0.0092 BFGS: 44 13:44:00 -111.283110 0.0028 BFGS: 45 13:44:00 -111.283115 0.0016 BFGS: 46 13:44:00 -111.283118 0.0000 BFGS: 47 13:44:00 -111.283118 0.0000 BFGS: 48 13:44:00 -111.283118 0.0000 BFGS: 49 13:44:00 -111.283118 0.0000 BFGS: 50 13:44:00 -111.283118 0.0000 BFGS: 51 13:44:00 -111.283118 0.0000 Minimization converged after 51 steps. Maximum force component: 9.316462318812887e-10 eV/Angstrom Maximum stress component: 5.677538417785015e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.00000000e+00 2.50000000e-01 1.25000000e-01] [5.00000000e-01 2.50000000e-01 6.25000000e-01] [7.50000000e-01 5.00000000e-01 3.75000000e-01] [7.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 0.00000000e+00 8.75000000e-01] [2.50000000e-01 5.00000000e-01 3.75000000e-01] [5.00000000e-01 7.50000000e-01 6.25000000e-01] [0.00000000e+00 7.50000000e-01 1.25000000e-01] [0.00000000e+00 2.86583615e-01 4.52927549e-01] [5.00000000e-01 2.13416385e-01 9.52927549e-01] [7.13416385e-01 5.00000000e-01 7.02927549e-01] [7.86583615e-01 0.00000000e+00 2.02927549e-01] [5.00000000e-01 2.86583615e-01 2.97072451e-01] [1.16047656e-32 2.13416385e-01 7.97072451e-01] [7.86583615e-01 5.00000000e-01 4.70724513e-02] [7.13416385e-01 0.00000000e+00 5.47072451e-01] [2.86583615e-01 0.00000000e+00 5.47072451e-01] [2.13416385e-01 5.00000000e-01 4.70724513e-02] [2.13416385e-01 0.00000000e+00 2.02927549e-01] [2.86583615e-01 5.00000000e-01 7.02927549e-01] [5.00000000e-01 7.86583615e-01 9.52927549e-01] [0.00000000e+00 7.13416385e-01 4.52927549e-01] [4.47281469e-33 7.86583615e-01 7.97072451e-01] [5.00000000e-01 7.13416385e-01 2.97072451e-01]] cellpar = Cell([[5.912626645474394, 3.7132500138803696e-36, -4.703728228504146e-39], [1.7465496974483396e-36, 5.912626645474394, 7.768799575082439e-19], [1.2535574080316724e-37, 9.289226971718135e-19, 6.571046684509267]]) forces = [[-7.28787501e-32 1.09318125e-31 1.43636772e-50] [ 2.15278871e-68 7.28787501e-32 9.57578479e-51] [-5.46590626e-32 2.82405157e-31 -4.04972018e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.09318125e-31 -3.64393751e-31 -4.78789239e-50] [ 1.70809571e-33 -9.10984377e-32 -2.02486009e-32] [-7.28787501e-32 7.28787501e-32 9.57578479e-51] [ 7.28787501e-32 4.57693401e-68 -5.79779267e-71] [ 7.18514385e-47 1.83072732e-10 9.31646232e-10] [-2.27746094e-32 -1.83072732e-10 9.31646232e-10] [-1.83072732e-10 1.31703117e-28 9.31646232e-10] [ 1.83072732e-10 1.31648458e-28 9.31646232e-10] [ 6.83238282e-32 1.83072732e-10 -9.31646232e-10] [-3.64393751e-32 -1.83072732e-10 -9.31646232e-10] [ 1.83072732e-10 -1.31703117e-28 -9.31646232e-10] [-1.83072732e-10 -1.31593799e-28 -9.31646232e-10] [ 1.83072732e-10 -1.31703117e-28 -9.31646232e-10] [-1.83072732e-10 -1.31739556e-28 -9.31646232e-10] [-1.83072732e-10 1.31666678e-28 9.31646232e-10] [ 1.83072732e-10 1.31775996e-28 9.31646232e-10] [-1.82196875e-32 1.83072732e-10 9.31646232e-10] [-3.63054413e-47 -1.83072732e-10 9.31646232e-10] [ 3.64393751e-32 1.83072732e-10 -9.31646232e-10] [ 6.83238282e-33 -1.83072732e-10 -9.31646232e-10]] stress = [ 5.67753842e-11 5.67753842e-11 -1.88924199e-11 -4.38196184e-28 -1.52825205e-48 6.28878474e-64] energy per atom = -4.636796585907914 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0