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:
EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003
==== 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 09:46:08       -2.592656         0.327754
BFGS:    1 09:46:08       -2.594169         0.312378
BFGS:    2 09:46:08       -2.608022         0.278745
BFGS:    3 09:46:08       -2.624750         0.409768
BFGS:    4 09:46:08       -2.645528         0.388170
BFGS:    5 09:46:08       -2.658599         0.113863
BFGS:    6 09:46:08       -2.660107         0.073093
BFGS:    7 09:46:08       -2.661554         0.063908
BFGS:    8 09:46:08       -2.666338         0.137820
BFGS:    9 09:46:08       -2.674356         0.185954
BFGS:   10 09:46:08       -2.677435         0.276049
BFGS:   11 09:46:08       -2.679146         0.222514
BFGS:   12 09:46:08       -2.679576         0.201680
BFGS:   13 09:46:08       -2.680290         0.177824
BFGS:   14 09:46:08       -2.682045         0.214286
BFGS:   15 09:46:08       -2.684370         0.242142
BFGS:   16 09:46:08       -2.690161         0.197279
BFGS:   17 09:46:08       -2.692851         0.051994
BFGS:   18 09:46:08       -2.693672         0.019864
BFGS:   19 09:46:08       -2.693708         0.005164
BFGS:   20 09:46:08       -2.693711         0.000135
BFGS:   21 09:46:08       -2.693711         0.000001
BFGS:   22 09:46:09       -2.693711         0.000000
BFGS:   23 09:46:09       -2.693711         0.000000
Minimization converged after 23 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.5209815628812407e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.4371813064575365, -1.6579936836141825e-34, 2.0990734487778036e-32], [-2.655499258590783e-34, 4.437181306457536, 1.2237695700829512e-16], [-2.3313002713956968e-32, 9.737641109689e-17, 4.9512360445072945]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [ 1.90153737e-12  1.90153737e-12  2.52098156e-12 -1.77579848e-27
 -4.38318382e-35  2.03851667e-50]
energy per atom =  -0.9627691607488156
===============================================
==== 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 09:46:21       -2.699703         1.724961
BFGS:    1 09:46:21       -2.805094         1.281766
BFGS:    2 09:46:21       -2.877823         0.298479
BFGS:    3 09:46:21       -2.881157         0.095529
BFGS:    4 09:46:21       -2.881269         0.044573
BFGS:    5 09:46:21       -2.881322         0.013169
BFGS:    6 09:46:22       -2.881328         0.002454
BFGS:    7 09:46:22       -2.881328         0.000258
BFGS:    8 09:46:22       -2.881328         0.000011
BFGS:    9 09:46:22       -2.881328         0.000000
BFGS:   10 09:46:22       -2.881328         0.000000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 4.5624727723517635e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.0099363834163695, -3.006539479917682e-35, -2.8266203042588126e-32], [-8.313172360169192e-36, 4.0099363834163695, 1.4667984777478716e-17], [9.222000043821803e-33, 4.779985089890521e-16, 5.670906417794297]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-4.56247277e-11 -4.56247277e-11 -2.23410878e-11  6.62296727e-27
  1.53277374e-45  2.40885221e-61]
energy per atom =  -1.0565774697731358
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
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.