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_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 09:48:12       -2.203490         1.201391
BFGS:    1 09:48:12       -2.260003         1.209382
BFGS:    2 09:48:12       -2.424500         1.218165
BFGS:    3 09:48:12       -2.586175         1.199595
BFGS:    4 09:48:12       -2.740452         1.144832
BFGS:    5 09:48:12       -2.881533         1.043037
BFGS:    6 09:48:12       -3.002206         0.881092
BFGS:    7 09:48:12       -3.093714         0.643474
BFGS:    8 09:48:12       -3.145896         0.312934
BFGS:    9 09:48:12       -3.154305         0.308090
BFGS:   10 09:48:12       -3.155772         0.249715
BFGS:   11 09:48:12       -3.158823         0.147857
BFGS:   12 09:48:12       -3.162711         0.108222
BFGS:   13 09:48:12       -3.164490         0.049339
BFGS:   14 09:48:12       -3.164776         0.011873
BFGS:   15 09:48:12       -3.164791         0.002755
BFGS:   16 09:48:12       -3.164792         0.000130
BFGS:   17 09:48:12       -3.164792         0.000011
BFGS:   18 09:48:12       -3.164792         0.000000
BFGS:   19 09:48:12       -3.164792         0.000000
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 09:48:14       -2.215192         1.136800
BFGS:    1 09:48:14       -2.270509         1.138601
BFGS:    2 09:48:14       -2.440359         1.126426
BFGS:    3 09:48:14       -2.605973         1.080731
BFGS:    4 09:48:14       -2.761578         0.991030
BFGS:    5 09:48:14       -2.899648         0.844326
BFGS:    6 09:48:14       -3.010493         0.624586
BFGS:    7 09:48:14       -3.081763         0.312103
BFGS:    8 09:48:14       -3.097913         0.117529
BFGS:    9 09:48:14       -3.099967         0.013862
BFGS:   10 09:48:14       -3.099994         0.001292
BFGS:   11 09:48:14       -3.099994         0.001664
BFGS:   12 09:48:14       -3.099995         0.002009
BFGS:   13 09:48:14       -3.099995         0.002705
BFGS:   14 09:48:14       -3.099996         0.003376
BFGS:   15 09:48:14       -3.099997         0.003597
BFGS:   16 09:48:14       -3.099999         0.002558
BFGS:   17 09:48:14       -3.100000         0.000990
BFGS:   18 09:48:14       -3.100000         0.000127
BFGS:   19 09:48:14       -3.100000         0.000006
BFGS:   20 09:48:14       -3.100000         0.000001
BFGS:   21 09:48:14       -3.100000         0.000000
BFGS:   22 09:48:14       -3.100000         0.000000
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.