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 16:17:26       -2.203490         1.201391
BFGS:    1 16:17:26       -2.260003         1.209382
BFGS:    2 16:17:26       -2.424500         1.218165
BFGS:    3 16:17:26       -2.586175         1.199595
BFGS:    4 16:17:26       -2.740452         1.144832
BFGS:    5 16:17:26       -2.881533         1.043037
BFGS:    6 16:17:26       -3.002206         0.881092
BFGS:    7 16:17:26       -3.093714         0.643474
BFGS:    8 16:17:26       -3.145896         0.312934
BFGS:    9 16:17:26       -3.154305         0.308090
BFGS:   10 16:17:26       -3.155772         0.249715
BFGS:   11 16:17:26       -3.158823         0.147857
BFGS:   12 16:17:26       -3.162711         0.108222
BFGS:   13 16:17:26       -3.164490         0.049339
BFGS:   14 16:17:26       -3.164776         0.011873
BFGS:   15 16:17:26       -3.164791         0.002755
BFGS:   16 16:17:26       -3.164792         0.000130
BFGS:   17 16:17:26       -3.164792         0.000011
BFGS:   18 16:17:26       -3.164792         0.000000
BFGS:   19 16:17:27       -3.164792         0.000000
Minimization converged after 19 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.0040846796364889e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.5685959392272983, -5.112417554729196e-34, 1.2477331153661258e-32], [-4.881785943535444e-34, 3.5685959392272992, -2.6485925606329453e-17], [-9.938644203119648e-33, -2.336807776579935e-17, 3.5685959379265104]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.89248755e-11 -1.89248755e-11 -1.00408468e-10 -1.56714843e-26
  2.26934191e-43  4.27941340e-59]
energy per atom =  -1.582396085805586
===============================================
==== 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 16:17:28       -2.215192         1.136800
BFGS:    1 16:17:28       -2.270509         1.138601
BFGS:    2 16:17:28       -2.440359         1.126426
BFGS:    3 16:17:28       -2.605973         1.080731
BFGS:    4 16:17:28       -2.761578         0.991030
BFGS:    5 16:17:28       -2.899648         0.844326
BFGS:    6 16:17:28       -3.010493         0.624586
BFGS:    7 16:17:28       -3.081763         0.312103
BFGS:    8 16:17:28       -3.097913         0.117529
BFGS:    9 16:17:28       -3.099967         0.013862
BFGS:   10 16:17:28       -3.099994         0.001292
BFGS:   11 16:17:28       -3.099994         0.001664
BFGS:   12 16:17:28       -3.099995         0.002009
BFGS:   13 16:17:28       -3.099995         0.002705
BFGS:   14 16:17:28       -3.099996         0.003376
BFGS:   15 16:17:28       -3.099997         0.003597
BFGS:   16 16:17:28       -3.099999         0.002558
BFGS:   17 16:17:28       -3.100000         0.000990
BFGS:   18 16:17:28       -3.100000         0.000127
BFGS:   19 16:17:28       -3.100000         0.000006
BFGS:   20 16:17:28       -3.100000         0.000001
BFGS:   21 16:17:28       -3.100000         0.000000
BFGS:   22 16:17:28       -3.100000         0.000000
Minimization converged after 22 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 5.0497248847396026e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.199999992226954, 1.9741137029279802e-36, -4.363468395009916e-32], [-6.611037187113003e-36, 3.1999999922269535, -2.2522966090356705e-17], [-7.622149119107405e-33, 3.3344619123385963e-16, 4.525483388216678]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 5.04972488e-12  5.04972488e-12  3.00184144e-12 -1.34704901e-27
 -1.60672563e-45  3.69069607e-61]
energy per atom =  -1.5500000001746286
===============================================
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.