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_001
==== 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 09:48:26       -3.562411         0.778807
BFGS:    1 09:48:26       -3.570955         0.721191
BFGS:    2 09:48:26       -3.601764         0.449764
BFGS:    3 09:48:26       -3.619452         0.183443
BFGS:    4 09:48:26       -3.625084         0.112574
BFGS:    5 09:48:26       -3.625734         0.102692
BFGS:    6 09:48:26       -3.626449         0.080266
BFGS:    7 09:48:26       -3.627115         0.049173
BFGS:    8 09:48:26       -3.627465         0.028953
BFGS:    9 09:48:26       -3.627567         0.011738
BFGS:   10 09:48:26       -3.627598         0.002227
BFGS:   11 09:48:26       -3.627599         0.000387
BFGS:   12 09:48:26       -3.627599         0.000015
BFGS:   13 09:48:26       -3.627599         0.000000
BFGS:   14 09:48:26       -3.627599         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.8799689643135536e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.412999851872028, -3.1942619996843606e-36, -1.6683849336255418e-32], [6.383178587919738e-36, 4.412999851872027, 2.0482182832655664e-18], [-2.7877073241105426e-33, 1.9824978022332785e-18, 4.412999851607642]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 4.87996896e-12  4.87996896e-12 -1.58523942e-12  1.20088501e-27
  4.08409457e-45 -1.19681975e-60]
energy per atom =  -1.8137995811473673
===============================================
==== 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 09:48:27       -3.669394         0.245614
BFGS:    1 09:48:27       -3.671690         0.216646
BFGS:    2 09:48:27       -3.679927         0.021110
BFGS:    3 09:48:27       -3.679976         0.006623
BFGS:    4 09:48:27       -3.679977         0.005313
BFGS:    5 09:48:27       -3.679979         0.004068
BFGS:    6 09:48:27       -3.679983         0.005511
BFGS:    7 09:48:28       -3.679990         0.005964
BFGS:    8 09:48:28       -3.679997         0.004158
BFGS:    9 09:48:28       -3.680000         0.001639
BFGS:   10 09:48:28       -3.680000         0.000317
BFGS:   11 09:48:28       -3.680000         0.000014
BFGS:   12 09:48:28       -3.680000         0.000002
BFGS:   13 09:48:28       -3.680000         0.000000
BFGS:   14 09:48:28       -3.680000         0.000000
Minimization converged after 14 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.5193601876016198e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.945999989221035, -2.7314654486559498e-36, 8.862051940454718e-33], [-2.2759615321494463e-38, 3.945999989221035, 6.591175545721529e-18], [3.114908250815629e-33, 4.593547896253644e-16, 5.580486700944944]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.05136139e-12 -7.05136139e-12 -1.51936019e-11 -2.36150481e-27
 -1.30255678e-44 -2.89226954e-60]
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.