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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_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 17:18:34       -1.559678         1.095064
BFGS:    1 17:18:34       -1.608844         1.103625
BFGS:    2 17:18:34       -1.766268         1.092316
BFGS:    3 17:18:34       -1.916384         0.997379
BFGS:    4 17:18:34       -2.041741         0.742256
BFGS:    5 17:18:34       -2.113795         0.236801
BFGS:    6 17:18:34       -2.117523         0.120592
BFGS:    7 17:18:34       -2.118689         0.022277
BFGS:    8 17:18:34       -2.118699         0.013307
BFGS:    9 17:18:34       -2.118705         0.010205
BFGS:   10 17:18:34       -2.118727         0.014363
BFGS:   11 17:18:34       -2.118753         0.015145
BFGS:   12 17:18:34       -2.118775         0.009003
BFGS:   13 17:18:34       -2.118782         0.003026
BFGS:   14 17:18:34       -2.118782         0.000245
BFGS:   15 17:18:34       -2.118782         0.000008
BFGS:   16 17:18:34       -2.118782         0.000001
BFGS:   17 17:18:34       -2.118782         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 3.011083403648447e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[4.027984032795152, -3.5491394091102695e-35, 6.788022728719583e-34], [-1.4641610777488795e-35, 4.027984032795154, 3.352680088138377e-19], [-1.223878942742105e-32, 3.0331074647427883e-19, 3.582706063330143]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [2.50649697e-10 2.50649697e-10 3.01108340e-10 6.13749336e-26
 4.24768018e-44 1.28339000e-59]
energy per atom =  -1.0593910787965641
===============================================
==== 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 17:18:36       -1.574462         1.111909
BFGS:    1 17:18:36       -1.627659         1.125107
BFGS:    2 17:18:36       -1.797288         1.134195
BFGS:    3 17:18:36       -1.962155         1.054083
BFGS:    4 17:18:36       -2.104874         0.828396
BFGS:    5 17:18:36       -2.196181         0.359296
BFGS:    6 17:18:36       -2.203557         0.283770
BFGS:    7 17:18:36       -2.208929         0.041643
BFGS:    8 17:18:36       -2.209035         0.011784
BFGS:    9 17:18:36       -2.209040         0.014676
BFGS:   10 17:18:36       -2.209054         0.016892
BFGS:   11 17:18:36       -2.209070         0.013890
BFGS:   12 17:18:36       -2.209080         0.006070
BFGS:   13 17:18:36       -2.209082         0.001447
BFGS:   14 17:18:36       -2.209082         0.000129
BFGS:   15 17:18:36       -2.209082         0.000011
BFGS:   16 17:18:36       -2.209082         0.000001
BFGS:   17 17:18:36       -2.209082         0.000000
Minimization converged after 17 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 2.723504038037748e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[3.4230445673447196, 5.708088201830092e-36, 1.3012290632494534e-32], [1.4848761053338515e-36, 3.4230445673447165, 1.863089528057291e-17], [1.6464870682834273e-32, 4.1655974381846046e-16, 4.840916050161802]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [2.72350404e-10 2.72350404e-10 2.09827461e-10 1.22032047e-25
 1.85960354e-34 1.30351226e-49]
energy per atom =  -1.1045410824804773
===============================================
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.