element(s):
['Pt', 'Ti']
AFLOW prototype label:
A8B_tI18_139_hi_a
Parameter names:
['a', 'c/a', 'x2', 'x3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['8.3895', '0.46865725', '0.66233709', '0.6706825']
model name:
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_001
==== Building ASE atoms object with: ====
representative atom symbols = ['Pt', 'Pt', 'Ti']
representative atom coordinates = [[0.66233709 0.66233709 0. ]
[0.6706825 0. 0. ]
[0. 0. 0. ]]
spacegroup = 139
cell = [[8.3895, 0, 0], [0, 8.3895, 0], [0, 0, 3.9318]]
=========================================
Step Time Energy fmax
BFGS: 0 11:31:13 -107.360915 0.956555
BFGS: 1 11:31:13 -107.518901 0.718389
BFGS: 2 11:31:13 -107.723320 0.281290
BFGS: 3 11:31:13 -107.727244 0.268328
BFGS: 4 11:31:13 -107.743868 0.147917
BFGS: 5 11:31:13 -107.747706 0.085524
BFGS: 6 11:31:13 -107.749472 0.054634
BFGS: 7 11:31:13 -107.750625 0.053462
BFGS: 8 11:31:13 -107.751543 0.033841
BFGS: 9 11:31:13 -107.751780 0.034936
BFGS: 10 11:31:13 -107.751824 0.032207
BFGS: 11 11:31:13 -107.751857 0.029866
BFGS: 12 11:31:13 -107.751958 0.024106
BFGS: 13 11:31:13 -107.752152 0.019989
BFGS: 14 11:31:13 -107.752475 0.023295
BFGS: 15 11:31:13 -107.752766 0.016483
BFGS: 16 11:31:13 -107.752881 0.005310
BFGS: 17 11:31:13 -107.752896 0.000927
BFGS: 18 11:31:13 -107.752896 0.000064
BFGS: 19 11:31:13 -107.752896 0.000005
BFGS: 20 11:31:13 -107.752896 0.000000
BFGS: 21 11:31:13 -107.752896 0.000000
Minimization converged after 21 steps.
Maximum force component: 4.111967539686609e-09 eV/Angstrom
Maximum stress component: 4.5610016223823064e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Pt', 'Ti', 'Ti']
basis = [[6.67116004e-01 6.67116004e-01 1.96127964e-34]
[3.32883996e-01 3.32883996e-01 0.00000000e+00]
[3.32883996e-01 6.67116004e-01 1.47095973e-34]
[6.67116004e-01 3.32883996e-01 0.00000000e+00]
[1.67116004e-01 1.67116004e-01 5.00000000e-01]
[8.32883996e-01 8.32883996e-01 5.00000000e-01]
[8.32883996e-01 1.67116004e-01 5.00000000e-01]
[1.67116004e-01 8.32883996e-01 5.00000000e-01]
[6.65994322e-01 2.11735722e-16 7.52316385e-37]
[3.34005678e-01 2.11735722e-16 0.00000000e+00]
[0.00000000e+00 6.65994322e-01 4.90319910e-35]
[0.00000000e+00 3.34005678e-01 9.80639819e-35]
[1.65994322e-01 5.00000000e-01 5.00000000e-01]
[8.34005678e-01 5.00000000e-01 5.00000000e-01]
[5.00000000e-01 1.65994322e-01 5.00000000e-01]
[5.00000000e-01 8.34005678e-01 5.00000000e-01]
[0.00000000e+00 2.11735722e-16 4.35491562e-50]
[5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar = Cell([[8.335313168970131, 3.301156195033692e-36, 3.465161689655895e-33], [1.3479407795431547e-36, 8.335313168970131, -1.998384537147156e-18], [-3.0291632105314774e-32, -9.324932891602437e-19, 3.9279048371598897]])
forces = [[-1.82169715e-09 -1.82169715e-09 4.36847236e-28]
[ 1.82169715e-09 1.82169715e-09 -4.36701991e-28]
[ 1.82169715e-09 -1.82169715e-09 4.36701991e-28]
[-1.82169715e-09 1.82169715e-09 -4.36847236e-28]
[-1.82169715e-09 -1.82169715e-09 4.36847236e-28]
[ 1.82169715e-09 1.82169715e-09 -4.36750406e-28]
[ 1.82169715e-09 -1.82169715e-09 4.36653576e-28]
[-1.82169715e-09 1.82169715e-09 -4.36798821e-28]
[ 4.11196754e-09 3.21064585e-32 1.70942975e-42]
[-4.11196754e-09 -1.28425834e-32 9.68303302e-32]
[ 6.64964665e-46 4.11196754e-09 -9.85840865e-28]
[-1.28425834e-32 -4.11196754e-09 9.85840865e-28]
[ 4.11196754e-09 9.63193754e-33 -4.84151651e-32]
[-4.11196754e-09 -1.28425834e-32 9.68303302e-32]
[ 6.64964665e-46 4.11196754e-09 -9.85840865e-28]
[-5.13703335e-32 -4.11196754e-09 9.85840865e-28]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [4.56100162e-10 4.56100162e-10 3.16870108e-10 1.74671415e-25
1.11766389e-34 5.84736878e-51]
energy per atom = -5.986272016043309
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0