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_ShimLeeFleury_2011_VH__MO_072444764353_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 16:18:06 -105.561488 2.468298 BFGS: 1 16:18:06 -106.869953 2.085219 BFGS: 2 16:18:06 -108.342981 1.501238 BFGS: 3 16:18:06 -109.328504 0.863028 BFGS: 4 16:18:06 -109.783349 0.587265 BFGS: 5 16:18:06 -109.836167 0.528999 BFGS: 6 16:18:06 -109.890244 0.487432 BFGS: 7 16:18:06 -110.012043 0.473110 BFGS: 8 16:18:06 -110.136084 0.535702 BFGS: 9 16:18:06 -110.262595 0.572381 BFGS: 10 16:18:06 -110.390278 0.588240 BFGS: 11 16:18:06 -110.517670 0.586129 BFGS: 12 16:18:06 -110.642912 0.568692 BFGS: 13 16:18:06 -110.763620 0.538154 BFGS: 14 16:18:06 -110.876901 0.493706 BFGS: 15 16:18:06 -110.978348 0.428104 BFGS: 16 16:18:06 -111.061028 0.325976 BFGS: 17 16:18:06 -111.111344 0.263217 BFGS: 18 16:18:06 -111.122407 0.252402 BFGS: 19 16:18:06 -111.130648 0.209116 BFGS: 20 16:18:07 -111.133313 0.198497 BFGS: 21 16:18:07 -111.149485 0.147619 BFGS: 22 16:18:07 -111.165637 0.139471 BFGS: 23 16:18:07 -111.182204 0.141262 BFGS: 24 16:18:07 -111.197909 0.146896 BFGS: 25 16:18:07 -111.210847 0.163855 BFGS: 26 16:18:07 -111.218766 0.175252 BFGS: 27 16:18:07 -111.220232 0.174340 BFGS: 28 16:18:07 -111.220950 0.169261 BFGS: 29 16:18:07 -111.222843 0.153345 BFGS: 30 16:18:07 -111.225629 0.134060 BFGS: 31 16:18:07 -111.230620 0.109729 BFGS: 32 16:18:07 -111.235907 0.097607 BFGS: 33 16:18:07 -111.241499 0.101948 BFGS: 34 16:18:07 -111.247257 0.102047 BFGS: 35 16:18:07 -111.253025 0.098986 BFGS: 36 16:18:07 -111.258648 0.093439 BFGS: 37 16:18:07 -111.263982 0.085868 BFGS: 38 16:18:07 -111.268890 0.076601 BFGS: 39 16:18:07 -111.273250 0.065867 BFGS: 40 16:18:07 -111.276950 0.053803 BFGS: 41 16:18:07 -111.279884 0.040458 BFGS: 42 16:18:07 -111.281943 0.025744 BFGS: 43 16:18:07 -111.283002 0.009242 BFGS: 44 16:18:07 -111.283110 0.002790 BFGS: 45 16:18:07 -111.283115 0.001634 BFGS: 46 16:18:07 -111.283118 0.000027 BFGS: 47 16:18:07 -111.283118 0.000006 BFGS: 48 16:18:07 -111.283118 0.000001 BFGS: 49 16:18:07 -111.283118 0.000000 BFGS: 50 16:18:07 -111.283118 0.000000 BFGS: 51 16:18:07 -111.283118 0.000000 Minimization converged after 51 steps. Maximum force component: 9.511805520401818e-10 eV/Angstrom Maximum stress component: 5.875459367955088e-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 = [[4.84228071e-33 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] [2.95326307e-33 7.50000000e-01 1.25000000e-01] [0.00000000e+00 2.86583616e-01 4.52927550e-01] [5.00000000e-01 2.13416384e-01 9.52927550e-01] [7.13416384e-01 5.00000000e-01 7.02927550e-01] [7.86583616e-01 0.00000000e+00 2.02927550e-01] [5.00000000e-01 2.86583616e-01 2.97072450e-01] [9.69332886e-33 2.13416384e-01 7.97072450e-01] [7.86583616e-01 5.00000000e-01 4.70724501e-02] [7.13416384e-01 0.00000000e+00 5.47072450e-01] [2.86583616e-01 0.00000000e+00 5.47072450e-01] [2.13416384e-01 5.00000000e-01 4.70724501e-02] [2.13416384e-01 7.81756090e-34 2.02927550e-01] [2.86583616e-01 5.00000000e-01 7.02927550e-01] [5.00000000e-01 7.86583616e-01 9.52927550e-01] [0.00000000e+00 7.13416384e-01 4.52927550e-01] [4.66080089e-33 7.86583616e-01 7.97072450e-01] [5.00000000e-01 7.13416384e-01 2.97072450e-01]] cellpar = Cell([[5.9126266185754535, -6.2255161699823225e-37, 5.964727319254774e-39], [1.702293403716167e-36, 5.912626618575455, 6.243530225269956e-19], [-1.2320010584305156e-37, 5.910441139375459e-19, 6.571046755970265]]) forces = [[ 2.73295312e-32 -2.27746093e-32 -2.02486011e-32] [-3.18844530e-32 1.82196874e-32 -8.09944046e-32] [ 1.09318125e-31 -5.46590623e-32 -5.77180887e-51] [-7.28787498e-32 1.36647656e-31 4.04972023e-32] [-9.10984372e-32 2.73295312e-32 2.88590444e-51] [ 7.28787498e-32 -3.64393749e-32 6.07458034e-32] [ 2.10665136e-32 -2.73295312e-32 -2.88590444e-51] [ 4.55492186e-33 2.27746093e-32 -2.27796763e-32] [ 8.76822458e-32 1.93614396e-10 9.51180552e-10] [ 9.10984372e-33 -1.93614396e-10 9.51180552e-10] [-1.93614396e-10 8.54462543e-29 9.51180552e-10] [ 1.93614396e-10 8.56102315e-29 9.51180552e-10] [ 7.35767820e-47 1.93614396e-10 -9.51180552e-10] [ 2.73295312e-32 -1.93614396e-10 -9.51180552e-10] [ 1.93614396e-10 -8.56535032e-29 -9.51180552e-10] [-1.93614396e-10 -8.55373527e-29 -9.51180552e-10] [ 1.93614396e-10 -8.56284512e-29 -9.51180552e-10] [-1.93614396e-10 -8.55464626e-29 -9.51180552e-10] [-1.93614396e-10 8.55737921e-29 9.51180552e-10] [ 1.93614396e-10 8.55555724e-29 9.51180552e-10] [ 6.83238279e-32 1.93614396e-10 9.51180552e-10] [ 2.64043127e-32 -1.93614396e-10 9.51180552e-10] [ 1.59422265e-32 1.93614396e-10 -9.51180552e-10] [ 5.46590623e-32 -1.93614396e-10 -9.51180552e-10]] stress = [ 5.87545937e-11 5.87545937e-11 -1.91246850e-11 1.01232637e-27 7.93131971e-35 2.57154582e-51] energy per atom = -4.636796585819323 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0