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_001
==== 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 11:05:07      -20.183471         1.277747
BFGS:    1 11:05:07      -20.238775         1.128314
BFGS:    2 11:05:07      -20.349932         0.679763
BFGS:    3 11:05:07      -20.397828         0.171411
BFGS:    4 11:05:07      -20.400213         0.210462
BFGS:    5 11:05:07      -20.401437         0.226858
BFGS:    6 11:05:07      -20.414079         0.302710
BFGS:    7 11:05:07      -20.421464         0.255765
BFGS:    8 11:05:07      -20.431701         0.184430
BFGS:    9 11:05:07      -20.437894         0.171963
BFGS:   10 11:05:07      -20.444668         0.165554
BFGS:   11 11:05:07      -20.454959         0.194628
BFGS:   12 11:05:07      -20.466133         0.189341
BFGS:   13 11:05:07      -20.474938         0.163879
BFGS:   14 11:05:07      -20.480468         0.108928
BFGS:   15 11:05:07      -20.482071         0.102952
BFGS:   16 11:05:07      -20.482778         0.113001
BFGS:   17 11:05:07      -20.485375         0.112901
BFGS:   18 11:05:07      -20.487102         0.099262
BFGS:   19 11:05:07      -20.488862         0.110314
BFGS:   20 11:05:07      -20.489754         0.090508
BFGS:   21 11:05:07      -20.490593         0.107312
BFGS:   22 11:05:07      -20.491564         0.108905
BFGS:   23 11:05:07      -20.492458         0.074996
BFGS:   24 11:05:07      -20.493061         0.072355
BFGS:   25 11:05:07      -20.493522         0.081472
BFGS:   26 11:05:07      -20.493965         0.069341
BFGS:   27 11:05:07      -20.494287         0.035549
BFGS:   28 11:05:07      -20.494389         0.009664
BFGS:   29 11:05:07      -20.494400         0.001345
BFGS:   30 11:05:07      -20.494400         0.000168
BFGS:   31 11:05:07      -20.494400         0.000014
BFGS:   32 11:05:07      -20.494400         0.000001
BFGS:   33 11:05:07      -20.494400         0.000000
BFGS:   34 11:05:07      -20.494400         0.000000
BFGS:   35 11:05:07      -20.494400         0.000000
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.