element(s):
['Pd', '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:
['4.7336', '0.62506338', '1.0172173', '0.69364212', '0.2051957']
model name:
MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Pd', 'Ti']
representative atom coordinates =  [[0.25       0.         0.69364212]
 [0.25       0.5        0.2051957 ]]
spacegroup =  51
cell =  [[4.7336, 0, 0], [0, 2.9588, 0], [0, 0, 4.8151]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 16:27:44      -20.183471        1.2777
BFGS:    1 16:27:44      -20.238775        1.1283
BFGS:    2 16:27:44      -20.349932        0.6798
BFGS:    3 16:27:44      -20.397828        0.1714
BFGS:    4 16:27:44      -20.400213        0.2105
BFGS:    5 16:27:44      -20.401437        0.2269
BFGS:    6 16:27:44      -20.414079        0.3027
BFGS:    7 16:27:44      -20.421464        0.2558
BFGS:    8 16:27:44      -20.431701        0.1844
BFGS:    9 16:27:44      -20.437894        0.1720
BFGS:   10 16:27:44      -20.444668        0.1656
BFGS:   11 16:27:44      -20.454959        0.1946
BFGS:   12 16:27:44      -20.466133        0.1893
BFGS:   13 16:27:44      -20.474938        0.1639
BFGS:   14 16:27:44      -20.480468        0.1089
BFGS:   15 16:27:44      -20.482071        0.1030
BFGS:   16 16:27:44      -20.482778        0.1130
BFGS:   17 16:27:44      -20.485375        0.1129
BFGS:   18 16:27:44      -20.487102        0.0993
BFGS:   19 16:27:44      -20.488862        0.1103
BFGS:   20 16:27:44      -20.489754        0.0905
BFGS:   21 16:27:44      -20.490593        0.1073
BFGS:   22 16:27:44      -20.491564        0.1089
BFGS:   23 16:27:45      -20.492458        0.0750
BFGS:   24 16:27:45      -20.493061        0.0724
BFGS:   25 16:27:45      -20.493522        0.0815
BFGS:   26 16:27:45      -20.493965        0.0693
BFGS:   27 16:27:45      -20.494287        0.0355
BFGS:   28 16:27:45      -20.494389        0.0097
BFGS:   29 16:27:45      -20.494400        0.0013
BFGS:   30 16:27:45      -20.494400        0.0002
BFGS:   31 16:27:45      -20.494400        0.0000
BFGS:   32 16:27:45      -20.494400        0.0000
BFGS:   33 16:27:45      -20.494400        0.0000
BFGS:   34 16:27:45      -20.494400        0.0000
BFGS:   35 16:27:45      -20.494400        0.0000
Minimization converged after 35 steps.
Maximum force component: 2.524527942584498e-10 eV/Angstrom
Maximum stress component: 8.850622732665216e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Pd', 'Pd', 'Ti', 'Ti']
basis =  [[2.50000000e-01 0.00000000e+00 7.50000000e-01]
 [7.50000000e-01 6.20367603e-35 2.50000000e-01]
 [2.50000000e-01 5.00000000e-01 2.50000000e-01]
 [7.50000000e-01 5.00000000e-01 7.50000000e-01]]
cellpar =  Cell([[4.452519146111645, 2.758597435552627e-36, 0.0], [5.099779789595637e-36, 3.148406481151832, 0.0], [0.0, 0.0, 4.452519145979774]])
forces =  [[-2.74407678e-32 -1.70011693e-68  1.13827499e-10]
 [-6.86019196e-33 -4.25029232e-69 -1.13827499e-10]
 [-4.11611518e-32 -2.55017539e-68  2.52452794e-10]
 [ 2.74407678e-32  1.70011693e-68 -2.52452794e-10]]
stress =  [-5.19688475e-11 -8.85062273e-11 -8.42339040e-11  0.00000000e+00
  0.00000000e+00  1.09909158e-34]
energy per atom =  -5.123600000062032
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_oP4_51_e_f, while relaxed is AB_cP2_221_a_b. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.