element(s): ['Ni', 'Ti'] AFLOW prototype label: AB2_cF96_227_e_cf Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5044', '0.20727689', '0.8081015'] model name: MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Ti', 'Ti'] representative atom coordinates = [[0.33227689 0.33227689 0.33227689] [0.125 0.125 0.125 ] [0.3168985 0. 0. ]] spacegroup = 227 cell = [[11.5044, 0, 0], [0, 11.5044, 0], [0, 0, 11.5044]] ========================================= Step Time Energy fmax BFGS: 0 01:11:42 -478.064108 0.715914 BFGS: 1 01:11:43 -478.437086 0.652815 BFGS: 2 01:11:44 -479.831906 0.602703 BFGS: 3 01:11:45 -480.500602 0.561833 BFGS: 4 01:11:46 -480.660514 0.534277 BFGS: 5 01:11:47 -480.693707 0.519311 BFGS: 6 01:11:48 -480.783579 0.494478 BFGS: 7 01:11:49 -480.876488 0.476154 BFGS: 8 01:11:50 -480.969244 0.460808 BFGS: 9 01:11:51 -481.055401 0.446859 BFGS: 10 01:11:52 -481.129939 0.433398 BFGS: 11 01:11:53 -481.190594 0.419884 BFGS: 12 01:11:54 -481.237827 0.406026 BFGS: 13 01:11:55 -481.274246 0.391701 BFGS: 14 01:11:56 -481.303925 0.376895 BFGS: 15 01:11:57 -481.331369 0.361659 BFGS: 16 01:11:58 -481.360073 0.346084 BFGS: 17 01:11:59 -481.391813 0.330261 BFGS: 18 01:12:00 -481.427084 0.314258 BFGS: 19 01:12:01 -481.465738 0.298116 BFGS: 20 01:12:02 -481.507367 0.281856 BFGS: 21 01:12:03 -481.551457 0.265486 BFGS: 22 01:12:04 -481.597443 0.249002 BFGS: 23 01:12:05 -481.644722 0.232395 BFGS: 24 01:12:05 -481.692652 0.215651 BFGS: 25 01:12:06 -481.740563 0.198753 BFGS: 26 01:12:07 -481.787759 0.181681 BFGS: 27 01:12:08 -481.833537 0.164415 BFGS: 28 01:12:09 -481.877195 0.146930 BFGS: 29 01:12:10 -481.918042 0.129204 BFGS: 30 01:12:11 -481.955415 0.111283 BFGS: 31 01:12:12 -481.988677 0.095787 BFGS: 32 01:12:13 -482.017217 0.079149 BFGS: 33 01:12:14 -482.040453 0.061359 BFGS: 34 01:12:15 -482.057807 0.042370 BFGS: 35 01:12:16 -482.068676 0.022039 BFGS: 36 01:12:17 -482.072296 0.004288 BFGS: 37 01:12:18 -482.072353 0.003088 BFGS: 38 01:12:19 -482.072422 0.000672 BFGS: 39 01:12:19 -482.072426 0.000334 BFGS: 40 01:12:20 -482.072427 0.000023 BFGS: 41 01:12:21 -482.072427 0.000002 BFGS: 42 01:12:22 -482.072427 0.000000 Minimization converged after 42 steps. Maximum force component: 4.67994404767543e-09 eV/Angstrom Maximum stress component: 4.938159327580752e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[3.37152168e-01 3.37152168e-01 3.37152168e-01] [6.62847832e-01 1.62847832e-01 8.37152168e-01] [1.62847832e-01 8.37152168e-01 6.62847832e-01] [8.37152168e-01 6.62847832e-01 1.62847832e-01] [8.71521680e-02 5.87152168e-01 4.12847832e-01] [9.12847832e-01 9.12847832e-01 9.12847832e-01] [5.87152168e-01 4.12847832e-01 8.71521680e-02] [4.12847832e-01 8.71521680e-02 5.87152168e-01] [5.87152168e-01 8.71521680e-02 4.12847832e-01] [8.71521680e-02 4.12847832e-01 5.87152168e-01] [4.12847832e-01 5.87152168e-01 8.71521680e-02] [1.62847832e-01 6.62847832e-01 8.37152168e-01] [6.62847832e-01 8.37152168e-01 1.62847832e-01] [8.37152168e-01 1.62847832e-01 6.62847832e-01] [3.37152168e-01 8.37152168e-01 8.37152168e-01] [6.62847832e-01 6.62847832e-01 3.37152168e-01] [1.62847832e-01 3.37152168e-01 1.62847832e-01] [8.71521680e-02 8.71521680e-02 9.12847832e-01] [9.12847832e-01 4.12847832e-01 4.12847832e-01] [5.87152168e-01 9.12847832e-01 5.87152168e-01] [5.87152168e-01 5.87152168e-01 9.12847832e-01] [8.71521680e-02 9.12847832e-01 8.71521680e-02] [1.62847832e-01 1.62847832e-01 3.37152168e-01] [6.62847832e-01 3.37152168e-01 6.62847832e-01] [8.37152168e-01 3.37152168e-01 8.37152168e-01] [3.37152168e-01 6.62847832e-01 6.62847832e-01] [4.12847832e-01 9.12847832e-01 4.12847832e-01] [9.12847832e-01 8.71521680e-02 8.71521680e-02] [9.12847832e-01 5.87152168e-01 5.87152168e-01] [3.37152168e-01 1.62847832e-01 1.62847832e-01] [8.37152168e-01 8.37152168e-01 3.37152168e-01] [4.12847832e-01 4.12847832e-01 9.12847832e-01] [1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [3.07068749e-01 2.31610102e-16 2.31610102e-16] [6.92931251e-01 5.00000000e-01 5.00000000e-01] [1.92931251e-01 5.00000000e-01 2.31610102e-16] [8.07068749e-01 2.31610102e-16 5.00000000e-01] [7.72033674e-17 3.07068749e-01 2.31610102e-16] [5.00000000e-01 6.92931251e-01 5.00000000e-01] [7.72033674e-17 1.92931251e-01 5.00000000e-01] [5.00000000e-01 8.07068749e-01 2.31610102e-16] [7.72033674e-17 2.31610102e-16 3.07068749e-01] [5.00000000e-01 5.00000000e-01 6.92931251e-01] [5.00000000e-01 2.31610102e-16 1.92931251e-01] [7.72033674e-17 5.00000000e-01 8.07068749e-01] [7.50000000e-01 5.57068749e-01 7.50000000e-01] [2.50000000e-01 9.42931251e-01 2.50000000e-01] [2.50000000e-01 4.42931251e-01 7.50000000e-01] [7.50000000e-01 5.70687490e-02 2.50000000e-01] [5.70687490e-02 2.50000000e-01 7.50000000e-01] [4.42931251e-01 7.50000000e-01 2.50000000e-01] [9.42931251e-01 2.50000000e-01 2.50000000e-01] [5.57068749e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 4.42931251e-01] [2.50000000e-01 7.50000000e-01 5.70687490e-02] [7.50000000e-01 7.50000000e-01 5.57068749e-01] [2.50000000e-01 2.50000000e-01 9.42931251e-01] [5.70687490e-02 7.50000000e-01 2.50000000e-01] [4.42931251e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 5.70687490e-02 7.50000000e-01] [7.50000000e-01 4.42931251e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 5.70687490e-02] [2.50000000e-01 7.50000000e-01 4.42931251e-01] [7.72033674e-17 8.07068749e-01 5.00000000e-01] [5.00000000e-01 1.92931251e-01 2.31610102e-16] [1.92931251e-01 2.31610102e-16 5.00000000e-01] [8.07068749e-01 5.00000000e-01 2.31610102e-16] [5.00000000e-01 2.31610102e-16 8.07068749e-01] [7.72033674e-17 5.00000000e-01 1.92931251e-01] [3.07068749e-01 5.00000000e-01 5.00000000e-01] [6.92931251e-01 2.31610102e-16 2.31610102e-16] [7.72033674e-17 6.92931251e-01 2.31610102e-16] [5.00000000e-01 3.07068749e-01 5.00000000e-01] [9.42931251e-01 7.50000000e-01 7.50000000e-01] [5.57068749e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 9.42931251e-01] [2.50000000e-01 2.50000000e-01 5.57068749e-01] [2.50000000e-01 5.57068749e-01 2.50000000e-01] [7.50000000e-01 9.42931251e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 3.07068749e-01] [7.72033674e-17 2.31610102e-16 6.92931251e-01]] cellpar = Cell([[11.300607669438069, -1.9571892198688607e-32, -3.506893172561909e-32], [-3.5280552263934994e-32, 11.300607669438069, -9.133093119771409e-18], [-6.769594792700306e-32, -9.13309311977132e-18, 11.300607669438069]]) forces = [[ 4.67994405e-09 4.67994405e-09 4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 -4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 -4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [-4.67994405e-09 4.67994405e-09 4.67994405e-09] [-4.67994405e-09 4.67994405e-09 4.67994405e-09] [ 4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [ 4.67994405e-09 4.67994405e-09 4.67994405e-09] [-4.67994405e-09 -4.67994405e-09 -4.67994405e-09] [-3.08688601e-31 -1.33486963e-31 -1.16075620e-31] [ 4.06264669e-31 -7.42883966e-31 -9.28604958e-32] [ 6.61631032e-31 -3.48226859e-32 -3.77245764e-31] [-1.39290744e-31 -4.73008150e-31 -1.43933768e-30] [ 4.64302479e-31 4.52694917e-31 1.16075620e-32] [ 1.36969231e-30 9.28604958e-32 -3.48226859e-31] [-9.28604958e-32 5.10732727e-31 4.64302479e-31] [ 5.80378099e-32 -2.20543677e-31 -5.80378099e-32] [ 3.83049545e-31 4.41087355e-31 4.64302479e-32] [ 4.81713822e-31 2.32151239e-31 3.94657107e-31] [ 3.59834421e-31 -7.89314214e-31 2.32151239e-32] [ 1.85720992e-31 2.55366363e-31 1.16075620e-31] [-3.71441983e-31 -1.62505868e-31 -2.90189049e-32] [ 1.10271839e-31 1.04468058e-31 -9.98250330e-31] [-3.08325865e-31 6.96453718e-31 2.43758801e-31] [-4.64302479e-32 -6.96453718e-32 6.96453718e-32] [ 7.43943027e-10 1.50898306e-31 2.32151239e-32] [-7.43943027e-10 1.16075620e-32 -2.20543677e-31] [-7.43943027e-10 -8.12529338e-32 3.48226859e-32] [ 7.43943027e-10 1.74113430e-32 -2.32151239e-32] [-2.37955020e-31 7.43943027e-10 -6.01622378e-28] [-4.64302479e-32 -7.43943027e-10 6.01320582e-28] [-1.10271839e-31 -7.43943027e-10 6.01355404e-28] [ 1.16075620e-31 7.43943027e-10 -6.01250936e-28] [-8.70567148e-32 -6.01111645e-28 7.43943027e-10] [ 1.16075620e-32 6.01250936e-28 -7.43943027e-10] [ 1.74113430e-31 6.01378619e-28 -7.43943027e-10] [-6.96453718e-32 -6.01262544e-28 7.43943027e-10] [-2.20543677e-31 7.43943027e-10 -6.01007177e-28] [-1.82819101e-31 -7.43943027e-10 6.01259642e-28] [-1.45094525e-32 -7.43943027e-10 6.01166781e-28] [ 1.08095421e-31 7.43943027e-10 -6.01174217e-28] [ 7.43943027e-10 -3.30815516e-31 6.00691332e-31] [-7.43943027e-10 2.90189049e-32 -7.25472623e-32] [-7.43943027e-10 9.28604958e-32 3.38070242e-31] [ 7.43943027e-10 -1.01566167e-31 -2.75679597e-31] [-1.10271839e-31 6.01396031e-28 -7.43943027e-10] [ 1.69035121e-31 -6.01036196e-28 7.43943027e-10] [-6.96453718e-32 -6.01111645e-28 7.43943027e-10] [ 1.88622882e-32 6.01111645e-28 -7.43943027e-10] [ 7.43943027e-10 9.57623863e-32 8.56057696e-32] [-7.43943027e-10 -2.08936116e-31 2.49562582e-31] [ 3.62736312e-31 7.43943027e-10 -6.01285033e-28] [ 1.16075620e-32 -7.43943027e-10 6.00937532e-28] [-1.04468058e-31 -6.01002961e-28 7.43943027e-10] [ 1.45094525e-31 6.01593359e-28 -7.43943027e-10] [-3.71441983e-31 7.43943027e-10 -6.01158076e-28] [-1.85720992e-31 -7.43943027e-10 6.01454068e-28] [-7.43943027e-10 2.43758801e-31 -9.28604958e-32] [ 7.43943027e-10 1.16075620e-32 -2.32151239e-32] [ 1.85720992e-31 -6.01146468e-28 7.43943027e-10] [-1.27683182e-31 6.01192898e-28 -7.43943027e-10] [ 7.43943027e-10 6.96453718e-32 2.55366363e-31] [-7.43943027e-10 -8.70567148e-32 1.16075620e-32] [ 2.43758801e-31 -7.43943027e-10 6.01250936e-28] [ 2.32151239e-32 7.43943027e-10 -6.01175487e-28] [-7.43943027e-10 -8.70567148e-32 1.59603977e-31] [ 7.43943027e-10 -2.03132335e-32 1.01566167e-31] [ 2.08936116e-31 6.01372816e-28 -7.43943027e-10] [-1.44731788e-31 -6.00986864e-28 7.43943027e-10] [-8.70567148e-32 7.43943027e-10 -6.01320582e-28] [ 1.65407758e-31 -7.43943027e-10 6.01499048e-28] [-6.96453718e-32 -6.01239329e-28 7.43943027e-10] [-1.27683182e-31 6.01105842e-28 -7.43943027e-10]] stress = [4.93815933e-10 4.93815933e-10 4.93815933e-10 8.69732242e-27 1.60866500e-35 1.04127588e-51] energy per atom = -5.021587778062584 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0