element(s):
['Al', 'Pt']
AFLOW prototype label:
A3B2_hP10_164_abcd_2d
Parameter names:
['a', 'c/a', 'z3', 'z4', 'z5', 'z6']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.1124', '2.6878951', '0.22831489', '0.33657854', '0.10567094', '0.59254441']
model name:
MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002
==== Building ASE atoms object with: ====
representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Pt', 'Pt']
representative atom coordinates = [[0. 0. 0. ]
[0. 0. 0.5 ]
[0. 0. 0.22831489]
[0.33333333 0.66666667 0.66342146]
[0.33333333 0.66666667 0.89432906]
[0.33333333 0.66666667 0.40745559]]
spacegroup = 164
cell = [[4.1124, 0, 0], [-2.0562, 3.5614428705231, 0], [0, 0, 11.0537]]
=========================================
Step Time Energy fmax
BFGS: 0 16:35:47 -48.253459 0.905157
BFGS: 1 16:35:47 -48.290811 0.767089
BFGS: 2 16:35:47 -48.367151 0.287115
BFGS: 3 16:35:47 -48.376397 0.255399
BFGS: 4 16:35:47 -48.380841 0.277226
BFGS: 5 16:35:47 -48.387074 0.282009
BFGS: 6 16:35:47 -48.392593 0.252869
BFGS: 7 16:35:47 -48.396033 0.206588
BFGS: 8 16:35:47 -48.399130 0.200152
BFGS: 9 16:35:47 -48.404071 0.197849
BFGS: 10 16:35:47 -48.410788 0.230703
BFGS: 11 16:35:47 -48.416677 0.198265
BFGS: 12 16:35:47 -48.419696 0.127434
BFGS: 13 16:35:47 -48.421519 0.120923
BFGS: 14 16:35:47 -48.423675 0.125827
BFGS: 15 16:35:47 -48.426587 0.107972
BFGS: 16 16:35:47 -48.428886 0.068288
BFGS: 17 16:35:47 -48.429646 0.030880
BFGS: 18 16:35:47 -48.429788 0.020529
BFGS: 19 16:35:47 -48.429832 0.017583
BFGS: 20 16:35:47 -48.429890 0.017828
BFGS: 21 16:35:47 -48.429974 0.016673
BFGS: 22 16:35:47 -48.430034 0.008751
BFGS: 23 16:35:47 -48.430051 0.002292
BFGS: 24 16:35:47 -48.430053 0.001347
BFGS: 25 16:35:47 -48.430053 0.001437
BFGS: 26 16:35:47 -48.430053 0.001369
BFGS: 27 16:35:47 -48.430054 0.000975
BFGS: 28 16:35:47 -48.430054 0.000379
BFGS: 29 16:35:47 -48.430054 0.000128
BFGS: 30 16:35:47 -48.430054 0.000021
BFGS: 31 16:35:47 -48.430054 0.000002
BFGS: 32 16:35:47 -48.430054 0.000000
BFGS: 33 16:35:47 -48.430054 0.000000
Minimization converged after 33 steps.
Maximum force component: 4.578070893755066e-09 eV/Angstrom
Maximum stress component: 7.194609033411802e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Pt', 'Pt', 'Pt', 'Pt']
basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
[1.24734096e-51 1.85283949e-51 5.00000000e-01]
[1.84548335e-34 0.00000000e+00 2.40024031e-01]
[0.00000000e+00 1.69734298e-34 7.59975969e-01]
[3.33333333e-01 6.66666667e-01 6.64837141e-01]
[6.66666667e-01 3.33333333e-01 3.35162859e-01]
[3.33333333e-01 6.66666667e-01 9.05198402e-01]
[6.66666667e-01 3.33333333e-01 9.48015979e-02]
[3.33333333e-01 6.66666667e-01 4.04258730e-01]
[6.66666667e-01 3.33333333e-01 5.95741270e-01]]
cellpar = Cell([[4.164206964957995, -7.675737577224302e-18, -1.7215588810242036e-36], [-2.0821034824789977, 3.6063090182697195, -4.103558556775149e-36], [-7.665915618969317e-36, -1.889190489740177e-35, 10.716890456933669]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 2.56639068e-32 4.44511906e-32 -4.99215451e-10]
[-1.71092712e-32 -2.96341270e-32 4.99215451e-10]
[-3.42185425e-32 5.92682541e-32 -4.57807089e-09]
[ 6.84370849e-32 -5.92682541e-32 4.57807089e-09]
[-6.84370849e-32 5.92682541e-32 1.71762676e-09]
[ 6.84370849e-32 -5.92682541e-32 -1.71762676e-09]
[-1.02655627e-31 -5.92682541e-32 -5.53375851e-10]
[ 1.02655627e-31 5.92682541e-32 5.53375851e-10]]
stress = [-7.19460903e-11 -7.19460903e-11 -5.53780754e-11 -4.87848841e-45
-1.69397425e-45 -1.73322319e-27]
energy per atom = -4.843005395428794
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0