element(s):
['Ca']
AFLOW prototype label:
A_tI2_139_a
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['4.5185', '0.90056435']
Parameter values for parameter set 1:
['3.8933', '1.4073408']
model name:
MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[4.5185, 0, 0], [0, 4.5185, 0], [0, 0, 4.0692]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:18:47       -3.562411         0.778807
BFGS:    1 17:18:47       -3.570955         0.721191
BFGS:    2 17:18:47       -3.601764         0.449764
BFGS:    3 17:18:47       -3.619452         0.183443
BFGS:    4 17:18:47       -3.625084         0.112574
BFGS:    5 17:18:47       -3.625734         0.102692
BFGS:    6 17:18:47       -3.626449         0.080266
BFGS:    7 17:18:47       -3.627115         0.049173
BFGS:    8 17:18:47       -3.627465         0.028953
BFGS:    9 17:18:47       -3.627567         0.011738
BFGS:   10 17:18:47       -3.627598         0.002227
BFGS:   11 17:18:47       -3.627599         0.000387
BFGS:   12 17:18:47       -3.627599         0.000015
BFGS:   13 17:18:47       -3.627599         0.000000
BFGS:   14 17:18:47       -3.627599         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.87993182393378e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.412999851872026, 2.723962077085544e-35, 2.793417669293229e-33], [4.746058763389954e-36, 4.412999851872026, -2.498128328425755e-18], [5.5848492496316055e-33, -2.4096465007136232e-18, 4.412999851607643]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.87993182e-12  4.87993182e-12 -1.58522537e-12  1.58548892e-27
  7.91156949e-35 -9.56836160e-52]
energy per atom =  -1.8137995811473668
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0 0 0]]
spacegroup =  139
cell =  [[3.8933, 0, 0], [0, 3.8933, 0], [0, 0, 5.4792]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:18:49       -3.669394         0.245614
BFGS:    1 17:18:49       -3.671690         0.216646
BFGS:    2 17:18:49       -3.679927         0.021110
BFGS:    3 17:18:49       -3.679976         0.006623
BFGS:    4 17:18:49       -3.679977         0.005313
BFGS:    5 17:18:49       -3.679979         0.004068
BFGS:    6 17:18:49       -3.679983         0.005511
BFGS:    7 17:18:49       -3.679990         0.005964
BFGS:    8 17:18:49       -3.679997         0.004158
BFGS:    9 17:18:49       -3.680000         0.001639
BFGS:   10 17:18:49       -3.680000         0.000317
BFGS:   11 17:18:49       -3.680000         0.000014
BFGS:   12 17:18:49       -3.680000         0.000002
BFGS:   13 17:18:49       -3.680000         0.000000
BFGS:   14 17:18:49       -3.680000         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.519360833767213e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.945999989221036, -3.00028218658262e-36, 8.043988037859608e-36], [-9.703169613018378e-37, 3.945999989221035, 4.98978235223204e-18], [1.2500733736611355e-32, 4.570951220042024e-16, 5.5804867009449435]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.05135154e-12 -7.05135154e-12 -1.51936083e-11  6.06145029e-27
 -5.22741926e-44  1.34273573e-59]
energy per atom =  -1.840000000015294
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cF4_225_a. Skipping parameter set 1.
No parameter sets in this group successfully added a property instance. Skipping this group.