element(s):
['Fe', '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:
['11.353', '0.21223421', '0.4357044']
model name:
Sim_LAMMPS_MEAM_KimJungLee_2009_FeTiC__SM_531038274471_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Fe', 'Ti', 'Ti']
representative atom coordinates = [[0.33723421 0.33723421 0.33723421]
[0.125 0.125 0.125 ]
[0.6892956 0. 0. ]]
spacegroup = 227
cell = [[11.353, 0, 0], [0, 11.353, 0], [0, 0, 11.353]]
=========================================
Step Time Energy fmax
BFGS: 0 17:21:25 -459.319743 0.3189
BFGS: 1 17:21:25 -459.377777 0.3169
BFGS: 2 17:21:26 -459.472706 0.3058
BFGS: 3 17:21:26 -459.477697 0.3038
BFGS: 4 17:21:26 -459.519831 0.2857
BFGS: 5 17:21:26 -459.554869 0.2673
BFGS: 6 17:21:27 -459.584728 0.2483
BFGS: 7 17:21:27 -459.610939 0.2288
BFGS: 8 17:21:27 -459.634797 0.2087
BFGS: 9 17:21:27 -459.657238 0.1880
BFGS: 10 17:21:28 -459.678827 0.1669
BFGS: 11 17:21:28 -459.699823 0.1453
BFGS: 12 17:21:28 -459.720249 0.1241
BFGS: 13 17:21:28 -459.739937 0.1158
BFGS: 14 17:21:29 -459.758551 0.1038
BFGS: 15 17:21:29 -459.775569 0.0879
BFGS: 16 17:21:29 -459.790224 0.0674
BFGS: 17 17:21:30 -459.801308 0.0442
BFGS: 18 17:21:30 -459.805992 0.0178
BFGS: 19 17:21:31 -459.806731 0.0108
BFGS: 20 17:21:31 -459.807309 0.0016
BFGS: 21 17:21:32 -459.807319 0.0002
BFGS: 22 17:21:32 -459.807319 0.0000
BFGS: 23 17:21:33 -459.807319 0.0000
BFGS: 24 17:21:33 -459.807319 0.0000
BFGS: 25 17:21:34 -459.807319 0.0000
BFGS: 26 17:21:34 -459.807319 0.0000
Minimization converged after 26 steps.
Maximum force component: 3.81309500804615e-09 eV/Angstrom
Maximum stress component: 1.1647028527640606e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', '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 = [[3.36646257e-01 3.36646257e-01 3.36646257e-01]
[6.63353743e-01 1.63353743e-01 8.36646257e-01]
[1.63353743e-01 8.36646257e-01 6.63353743e-01]
[8.36646257e-01 6.63353743e-01 1.63353743e-01]
[8.66462570e-02 5.86646257e-01 4.13353743e-01]
[9.13353743e-01 9.13353743e-01 9.13353743e-01]
[5.86646257e-01 4.13353743e-01 8.66462570e-02]
[4.13353743e-01 8.66462570e-02 5.86646257e-01]
[5.86646257e-01 8.66462570e-02 4.13353743e-01]
[8.66462570e-02 4.13353743e-01 5.86646257e-01]
[4.13353743e-01 5.86646257e-01 8.66462570e-02]
[1.63353743e-01 6.63353743e-01 8.36646257e-01]
[6.63353743e-01 8.36646257e-01 1.63353743e-01]
[8.36646257e-01 1.63353743e-01 6.63353743e-01]
[3.36646257e-01 8.36646257e-01 8.36646257e-01]
[6.63353743e-01 6.63353743e-01 3.36646257e-01]
[1.63353743e-01 3.36646257e-01 1.63353743e-01]
[8.66462570e-02 8.66462570e-02 9.13353743e-01]
[9.13353743e-01 4.13353743e-01 4.13353743e-01]
[5.86646257e-01 9.13353743e-01 5.86646257e-01]
[5.86646257e-01 5.86646257e-01 9.13353743e-01]
[8.66462570e-02 9.13353743e-01 8.66462570e-02]
[1.63353743e-01 1.63353743e-01 3.36646257e-01]
[6.63353743e-01 3.36646257e-01 6.63353743e-01]
[8.36646257e-01 3.36646257e-01 8.36646257e-01]
[3.36646257e-01 6.63353743e-01 6.63353743e-01]
[4.13353743e-01 9.13353743e-01 4.13353743e-01]
[9.13353743e-01 8.66462570e-02 8.66462570e-02]
[9.13353743e-01 5.86646257e-01 5.86646257e-01]
[3.36646257e-01 1.63353743e-01 1.63353743e-01]
[8.36646257e-01 8.36646257e-01 3.36646257e-01]
[4.13353743e-01 4.13353743e-01 9.13353743e-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]
[6.87824637e-01 3.12931708e-16 3.12931708e-16]
[3.12175363e-01 5.00000000e-01 5.00000000e-01]
[8.12175363e-01 5.00000000e-01 3.12931708e-16]
[1.87824637e-01 3.12931708e-16 5.00000000e-01]
[1.56465854e-16 6.87824637e-01 3.12931708e-16]
[5.00000000e-01 3.12175363e-01 5.00000000e-01]
[1.56465854e-16 8.12175363e-01 5.00000000e-01]
[5.00000000e-01 1.87824637e-01 3.12931708e-16]
[1.95582317e-16 3.12931708e-16 6.87824637e-01]
[5.00000000e-01 5.00000000e-01 3.12175363e-01]
[5.00000000e-01 3.12931708e-16 8.12175363e-01]
[1.95582317e-16 5.00000000e-01 1.87824637e-01]
[7.50000000e-01 9.37824637e-01 7.50000000e-01]
[2.50000000e-01 5.62175363e-01 2.50000000e-01]
[2.50000000e-01 6.21753628e-02 7.50000000e-01]
[7.50000000e-01 4.37824637e-01 2.50000000e-01]
[4.37824637e-01 2.50000000e-01 7.50000000e-01]
[6.21753628e-02 7.50000000e-01 2.50000000e-01]
[5.62175363e-01 2.50000000e-01 2.50000000e-01]
[9.37824637e-01 7.50000000e-01 7.50000000e-01]
[7.50000000e-01 2.50000000e-01 6.21753628e-02]
[2.50000000e-01 7.50000000e-01 4.37824637e-01]
[7.50000000e-01 7.50000000e-01 9.37824637e-01]
[2.50000000e-01 2.50000000e-01 5.62175363e-01]
[4.37824637e-01 7.50000000e-01 2.50000000e-01]
[6.21753628e-02 2.50000000e-01 7.50000000e-01]
[2.50000000e-01 4.37824637e-01 7.50000000e-01]
[7.50000000e-01 6.21753628e-02 2.50000000e-01]
[7.50000000e-01 2.50000000e-01 4.37824637e-01]
[2.50000000e-01 7.50000000e-01 6.21753628e-02]
[1.56465854e-16 1.87824637e-01 5.00000000e-01]
[5.00000000e-01 8.12175363e-01 3.12931708e-16]
[8.12175363e-01 3.12931708e-16 5.00000000e-01]
[1.87824637e-01 5.00000000e-01 3.12931708e-16]
[5.00000000e-01 3.12931708e-16 1.87824637e-01]
[1.56465854e-16 5.00000000e-01 8.12175363e-01]
[6.87824637e-01 5.00000000e-01 5.00000000e-01]
[3.12175363e-01 3.12931708e-16 3.12931708e-16]
[1.56465854e-16 3.12175363e-01 3.12931708e-16]
[5.00000000e-01 6.87824637e-01 5.00000000e-01]
[5.62175363e-01 7.50000000e-01 7.50000000e-01]
[9.37824637e-01 2.50000000e-01 2.50000000e-01]
[7.50000000e-01 7.50000000e-01 5.62175363e-01]
[2.50000000e-01 2.50000000e-01 9.37824637e-01]
[2.50000000e-01 9.37824637e-01 2.50000000e-01]
[7.50000000e-01 5.62175363e-01 7.50000000e-01]
[5.00000000e-01 5.00000000e-01 6.87824637e-01]
[1.56465854e-16 3.12931708e-16 3.12175363e-01]]
cellpar = Cell([[11.266191754136393, 2.7831366985489887e-33, 1.6282762015459023e-33], [-6.984708466797342e-33, 11.266191754136393, 7.015578481031e-19], [-9.00150544165903e-33, 7.015578481031135e-19, 11.266191754136393]])
forces = [[-9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[-9.51144545e-10 9.51144545e-10 9.51144545e-10]
[-9.51144545e-10 -9.51144545e-10 -9.51144545e-10]
[ 9.51144545e-10 9.51144545e-10 9.51144545e-10]
[-4.62888449e-32 -1.62010957e-31 4.62888449e-32]
[ 3.47166337e-31 6.65402146e-32 1.04149901e-31]
[ 1.50438746e-31 1.04149901e-31 -1.15722112e-32]
[-2.31444225e-32 2.08299802e-31 -3.38487179e-31]
[-1.21508218e-31 1.62010957e-31 6.94332674e-32]
[-3.47166337e-32 3.70310759e-31 -1.95281065e-32]
[ 3.00877492e-31 1.15722112e-31 6.22006354e-32]
[ 3.90562129e-32 -4.05027393e-32 -2.31444225e-32]
[-1.85155380e-31 1.62010957e-31 6.94332674e-32]
[ 2.54588647e-31 1.15722112e-32 -2.57481700e-31]
[ 3.32701073e-31 1.30187376e-31 4.33957921e-32]
[ 1.53331799e-31 5.20749505e-32 -9.25776898e-32]
[-1.15722112e-32 -1.38866535e-31 2.31444225e-32]
[-1.58394641e-31 -2.45008763e-50 -3.93455182e-31]
[ 3.83329497e-32 8.10054786e-32 2.43016436e-31]
[ 4.62888449e-32 -1.33080429e-31 -1.44652640e-32]
[ 3.81309501e-09 9.25776899e-32 1.50438746e-31]
[-3.81309501e-09 -3.47166337e-32 7.01565306e-32]
[-3.81309501e-09 -4.62888449e-32 6.94332674e-32]
[ 3.81309501e-09 1.56224852e-31 -6.65402146e-32]
[ 8.13671102e-32 3.81309501e-09 2.37387656e-28]
[ 5.78610562e-32 -3.81309501e-09 -2.37532309e-28]
[-1.15722112e-32 -3.81309501e-09 -2.37422373e-28]
[ 9.25776898e-32 3.81309501e-09 2.37433945e-28]
[-4.91818977e-32 2.37506271e-28 3.81309501e-09]
[ 2.31444225e-32 -2.37387656e-28 -3.81309501e-09]
[ 6.94332674e-32 -2.37376084e-28 -3.81309501e-09]
[ 9.83637955e-32 2.37329795e-28 3.81309501e-09]
[-1.30187376e-31 3.81309501e-09 2.37491806e-28]
[-5.78610562e-32 -3.81309501e-09 -2.37329795e-28]
[-2.89305281e-33 -3.81309501e-09 -2.37538095e-28]
[-6.36471618e-32 3.81309501e-09 2.37410801e-28]
[ 3.81309501e-09 -1.15722112e-32 -8.10054786e-32]
[-3.81309501e-09 -1.04149901e-31 -1.59117904e-32]
[-3.81309501e-09 -1.15722112e-32 -6.94332674e-32]
[ 3.81309501e-09 1.15722112e-32 -6.94332674e-32]
[-1.04149901e-31 -2.37399228e-28 -3.81309501e-09]
[ 6.36471618e-32 2.37283506e-28 3.81309501e-09]
[-1.51885272e-32 2.37364512e-28 3.81309501e-09]
[ 4.33957921e-32 -2.37543881e-28 -3.81309501e-09]
[ 3.81309501e-09 -9.25776898e-32 -1.62010957e-31]
[-3.81309501e-09 -2.89305281e-32 5.20749505e-32]
[-1.38866535e-31 3.81309501e-09 2.37433945e-28]
[-2.45909489e-32 -3.81309501e-09 -2.37433945e-28]
[-1.44652640e-32 2.37312437e-28 3.81309501e-09]
[-4.62888449e-32 -2.37399228e-28 -3.81309501e-09]
[ 4.05027393e-32 3.81309501e-09 2.37572812e-28]
[ 1.38866535e-31 -3.81309501e-09 -2.37468662e-28]
[-3.81309501e-09 2.02513697e-32 8.67915842e-32]
[ 3.81309501e-09 1.85155380e-31 5.51097666e-43]
[ 3.47166337e-32 2.37486020e-28 3.81309501e-09]
[ 1.44652640e-32 -2.37422373e-28 -3.81309501e-09]
[ 3.81309501e-09 1.73583168e-31 -1.73583168e-32]
[-3.81309501e-09 1.73583168e-32 3.47166337e-32]
[ 1.15722112e-31 -3.81309501e-09 -2.37376084e-28]
[-1.04149901e-31 3.81309501e-09 2.37590170e-28]
[-3.81309501e-09 -9.25776899e-32 1.04149901e-31]
[ 3.81309501e-09 -5.35214769e-32 -1.15722112e-31]
[-4.55655817e-32 -2.37352940e-28 -3.81309501e-09]
[-3.04660139e-42 2.37318223e-28 3.81309501e-09]
[ 2.63991069e-32 3.81309501e-09 2.37399228e-28]
[ 7.81124258e-32 -3.81309501e-09 -2.37399228e-28]
[-4.62888449e-32 2.37399228e-28 3.81309501e-09]
[-5.78610561e-33 -2.37352940e-28 -3.81309501e-09]]
stress = [-1.16470285e-10 -1.16470285e-10 -1.16470285e-10 -2.14181465e-26
-6.47403321e-35 1.00078222e-50]
energy per atom = -4.789659571460073
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0