element(s):
['Pt', 'Ti']
AFLOW prototype label:
AB_oP4_51_e_f
Parameter names:
['a', 'b/a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.7219', '0.59810669', '1.0338635', '0.19329047', '0.70399944']
model name:
MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pt', 'Ti']
representative atom coordinates =  [[0.25       0.         0.19329047]
 [0.25       0.5        0.70399944]]
spacegroup =  51
cell =  [[4.7219, 0, 0], [0, 2.8242, 0], [0, 0, 4.8818]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:47:29      -24.843972         0.691071
BFGS:    1 15:47:29      -24.857962         0.588376
BFGS:    2 15:47:29      -24.906730         0.382674
BFGS:    3 15:47:29      -24.921903         0.531309
BFGS:    4 15:47:29      -24.932161         0.502763
BFGS:    5 15:47:29      -24.960972         0.505189
BFGS:    6 15:47:29      -24.973432         0.330091
BFGS:    7 15:47:29      -24.976488         0.162803
BFGS:    8 15:47:29      -24.977740         0.150333
BFGS:    9 15:47:29      -24.980381         0.174074
BFGS:   10 15:47:29      -24.983018         0.153575
BFGS:   11 15:47:29      -24.984621         0.098530
BFGS:   12 15:47:29      -24.985308         0.089300
BFGS:   13 15:47:29      -24.985858         0.114755
BFGS:   14 15:47:29      -24.986510         0.112341
BFGS:   15 15:47:29      -24.987208         0.075546
BFGS:   16 15:47:29      -24.987626         0.044280
BFGS:   17 15:47:29      -24.987778         0.024738
BFGS:   18 15:47:29      -24.987822         0.011677
BFGS:   19 15:47:29      -24.987834         0.005319
BFGS:   20 15:47:29      -24.987836         0.000983
BFGS:   21 15:47:29      -24.987836         0.000127
BFGS:   22 15:47:29      -24.987836         0.000011
BFGS:   23 15:47:29      -24.987836         0.000001
BFGS:   24 15:47:29      -24.987836         0.000000
BFGS:   25 15:47:29      -24.987836         0.000000
Minimization converged after 25 steps.
Maximum force component: 2.4124101971698814e-09 eV/Angstrom
Maximum stress component: 1.441244833156234e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pt', 'Pt', 'Ti', 'Ti']
basis =  [[0.25       0.         0.16685074]
 [0.75       0.         0.83314926]
 [0.25       0.5        0.6783963 ]
 [0.75       0.5        0.3216037 ]]
cellpar =  Cell([[4.560059191360074, 4.0531097164817706e-36, 0.0], [1.4698146731864755e-35, 2.863832381462395, 0.0], [0.0, 0.0, 4.841056859108129]])
forces =  [[ 0.00000000e+00  0.00000000e+00 -2.41241020e-09]
 [ 0.00000000e+00  0.00000000e+00  2.41241020e-09]
 [ 0.00000000e+00  0.00000000e+00  1.63996901e-09]
 [ 0.00000000e+00  0.00000000e+00 -1.63996901e-09]]
stress =  [2.41552146e-11 5.81047152e-11 1.44124483e-10 0.00000000e+00
 0.00000000e+00 1.88769741e-33]
energy per atom =  -6.246958900638044
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0