element(s):
['Ni', 'Ti']
AFLOW prototype label:
A3B_hP16_194_gh_ac
Parameter names:
['a', 'c/a', 'x4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.084', '1.6342054', '0.82746992']
model name:
MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Ni', 'Ni', 'Ti', 'Ti']
representative atom coordinates = [[0.5 0. 0. ]
[0.82746992 0.65493984 0.25 ]
[0. 0. 0. ]
[0.33333333 0.66666667 0.25 ]]
spacegroup = 194
cell = [[5.084, 0, 0], [-2.542, 4.4028731528401, 0], [0, 0, 8.3083]]
=========================================
Step Time Energy fmax
BFGS: 0 10:34:05 -78.328670 0.425937
BFGS: 1 10:34:06 -78.337523 0.415030
BFGS: 2 10:34:06 -78.387732 0.326769
BFGS: 3 10:34:06 -78.410461 0.238920
BFGS: 4 10:34:06 -78.420826 0.259022
BFGS: 5 10:34:06 -78.434602 0.210663
BFGS: 6 10:34:07 -78.442858 0.102651
BFGS: 7 10:34:07 -78.445355 0.066806
BFGS: 8 10:34:07 -78.445581 0.055044
BFGS: 9 10:34:07 -78.445657 0.049386
BFGS: 10 10:34:07 -78.445841 0.038966
BFGS: 11 10:34:08 -78.446220 0.031084
BFGS: 12 10:34:08 -78.446857 0.031513
BFGS: 13 10:34:08 -78.447478 0.020633
BFGS: 14 10:34:09 -78.447746 0.008670
BFGS: 15 10:34:09 -78.447784 0.001947
BFGS: 16 10:34:09 -78.447785 0.000139
BFGS: 17 10:34:09 -78.447785 0.000009
BFGS: 18 10:34:09 -78.447785 0.000000
BFGS: 19 10:34:09 -78.447785 0.000000
Minimization converged after 19 steps.
Maximum force component: 3.1112355877486473e-09 eV/Angstrom
Maximum stress component: 4.770295598446777e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ti', 'Ti', 'Ti', 'Ti']
basis = [[5.00000000e-01 6.89874758e-34 5.00153048e-54]
[0.00000000e+00 5.00000000e-01 0.00000000e+00]
[5.00000000e-01 5.00000000e-01 3.75114786e-54]
[5.00000000e-01 6.90245593e-34 5.00000000e-01]
[0.00000000e+00 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]
[8.25311872e-01 6.50623744e-01 2.50000000e-01]
[3.49376256e-01 1.74688128e-01 2.50000000e-01]
[8.25311872e-01 1.74688128e-01 2.50000000e-01]
[1.74688128e-01 3.49376256e-01 7.50000000e-01]
[6.50623744e-01 8.25311872e-01 7.50000000e-01]
[1.74688128e-01 8.25311872e-01 7.50000000e-01]
[8.73503560e-17 3.82957420e-50 2.77640715e-69]
[8.73503560e-17 1.33511522e-49 5.00000000e-01]
[3.33333333e-01 6.66666667e-01 2.50000000e-01]
[6.66666667e-01 3.33333333e-01 7.50000000e-01]]
cellpar = Cell([[5.15774161803194, -1.5648139938210187e-17, -4.107601915347713e-37], [-2.57887080901597, 4.466735267371913, 5.642854840491003e-37], [-6.136618676311096e-37, -3.312848439780443e-36, 8.349833868409233]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 7.87159476e-26 -3.11123559e-09 1.02919648e-31]
[ 2.69440906e-09 1.55561779e-09 -6.43247803e-32]
[-2.69440906e-09 1.55561779e-09 8.79105331e-32]
[-2.85511101e-25 3.11123559e-09 2.49990015e-46]
[-2.69440906e-09 -1.55561779e-09 8.95865016e-47]
[ 2.69440906e-09 -1.55561779e-09 -3.39576517e-46]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 5.93358022e-31 -2.93636069e-31 1.71532747e-32]
[-5.40379627e-31 3.48692832e-31 7.10533068e-68]]
stress = [2.26763323e-10 2.26763323e-10 4.77029560e-10 1.92783209e-34
4.77014733e-35 1.00498277e-25]
energy per atom = -4.902986574140316
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0