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_KimJeonLee_2015_MgCa__MO_611309973581_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 17:07:11       -2.203490        1.2014
BFGS:    1 17:07:11       -2.260003        1.2094
BFGS:    2 17:07:11       -2.424500        1.2182
BFGS:    3 17:07:11       -2.586175        1.1996
BFGS:    4 17:07:11       -2.740452        1.1448
BFGS:    5 17:07:11       -2.881533        1.0430
BFGS:    6 17:07:11       -3.002206        0.8811
BFGS:    7 17:07:11       -3.093714        0.6435
BFGS:    8 17:07:11       -3.145896        0.3129
BFGS:    9 17:07:11       -3.154305        0.3081
BFGS:   10 17:07:11       -3.155772        0.2497
BFGS:   11 17:07:11       -3.158823        0.1479
BFGS:   12 17:07:11       -3.162711        0.1082
BFGS:   13 17:07:11       -3.164490        0.0493
BFGS:   14 17:07:11       -3.164776        0.0119
BFGS:   15 17:07:11       -3.164791        0.0028
BFGS:   16 17:07:11       -3.164792        0.0001
BFGS:   17 17:07:11       -3.164792        0.0000
BFGS:   18 17:07:11       -3.164792        0.0000
BFGS:   19 17:07:11       -3.164792        0.0000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0040846561157472e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.5685959392272975, 5.095842346220794e-34, 9.608442077102597e-34], [4.5721675778093656e-34, 3.568595939227297, 3.288192003632312e-17], [-8.858080528110022e-33, 2.968745809895307e-17, 3.5685959379265118]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.89250183e-11 -1.89250183e-11 -1.00408466e-10 -1.98824712e-26
 -6.04930834e-35 -1.11440136e-50]
energy per atom =  -1.5823960858055868
===============================================
==== 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 17:07:12       -2.215192        1.1368
BFGS:    1 17:07:12       -2.270509        1.1386
BFGS:    2 17:07:12       -2.440359        1.1264
BFGS:    3 17:07:12       -2.605973        1.0807
BFGS:    4 17:07:12       -2.761578        0.9910
BFGS:    5 17:07:12       -2.899648        0.8443
BFGS:    6 17:07:12       -3.010493        0.6246
BFGS:    7 17:07:12       -3.081763        0.3121
BFGS:    8 17:07:12       -3.097913        0.1175
BFGS:    9 17:07:12       -3.099967        0.0139
BFGS:   10 17:07:12       -3.099994        0.0013
BFGS:   11 17:07:12       -3.099994        0.0017
BFGS:   12 17:07:12       -3.099995        0.0020
BFGS:   13 17:07:12       -3.099995        0.0027
BFGS:   14 17:07:12       -3.099996        0.0034
BFGS:   15 17:07:12       -3.099997        0.0036
BFGS:   16 17:07:12       -3.099999        0.0026
BFGS:   17 17:07:12       -3.100000        0.0010
BFGS:   18 17:07:12       -3.100000        0.0001
BFGS:   19 17:07:12       -3.100000        0.0000
BFGS:   20 17:07:12       -3.100000        0.0000
BFGS:   21 17:07:12       -3.100000        0.0000
BFGS:   22 17:07:12       -3.100000        0.0000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.04951300874346e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.199999992226953, -6.666696695895969e-35, 1.0506069621457407e-32], [-7.877409903465191e-35, 3.1999999922269526, -8.818411847478266e-17], [9.497448561206083e-33, 2.413931141978035e-16, 4.525483388216674]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [5.04951301e-12 5.04951301e-12 3.00162354e-12 2.47675237e-27
 2.00156304e-45 1.37956468e-60]
energy per atom =  -1.5500000001746288
===============================================
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.