element(s):
['Ca']
AFLOW prototype label:
A_tI8_140_h
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.4277', '0.87422755', '0.169563']
model name:
Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca']
representative atom coordinates =  [[0.169563 0.669563 0.      ]]
spacegroup =  140
cell =  [[7.4277, 0, 0], [0, 7.4277, 0], [0, 0, 6.4935]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 09:48:37      -13.044841         0.393986
BFGS:    1 09:48:37      -13.057881         0.390378
BFGS:    2 09:48:37      -13.140350         0.364065
BFGS:    3 09:48:37      -13.178343         0.340719
BFGS:    4 09:48:37      -13.187729         0.321222
BFGS:    5 09:48:37      -13.190603         0.305886
BFGS:    6 09:48:37      -13.198104         0.254692
BFGS:    7 09:48:37      -13.206306         0.193689
BFGS:    8 09:48:37      -13.215380         0.133917
BFGS:    9 09:48:37      -13.223955         0.091745
BFGS:   10 09:48:37      -13.230446         0.059365
BFGS:   11 09:48:37      -13.231257         0.046305
BFGS:   12 09:48:37      -13.231440         0.041764
BFGS:   13 09:48:37      -13.231559         0.039156
BFGS:   14 09:48:37      -13.231805         0.033648
BFGS:   15 09:48:37      -13.232234         0.022808
BFGS:   16 09:48:37      -13.232738         0.015834
BFGS:   17 09:48:37      -13.233006         0.009749
BFGS:   18 09:48:37      -13.233056         0.002216
BFGS:   19 09:48:37      -13.233059         0.000199
BFGS:   20 09:48:37      -13.233059         0.000008
BFGS:   21 09:48:37      -13.233059         0.000000
BFGS:   22 09:48:37      -13.233059         0.000000
BFGS:   23 09:48:37      -13.233059         0.000000
Minimization converged after 23 steps.
Maximum force component: 8.580577912986711e-10 eV/Angstrom
Maximum stress component: 9.358195756700815e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca']
basis =  [[1.79803488e-01 6.79803488e-01 0.00000000e+00]
 [8.20196512e-01 3.20196512e-01 4.52304473e-34]
 [3.20196512e-01 1.79803488e-01 2.26152236e-33]
 [6.79803488e-01 8.20196512e-01 0.00000000e+00]
 [8.20196512e-01 6.79803488e-01 5.00000000e-01]
 [1.79803488e-01 3.20196512e-01 5.00000000e-01]
 [6.79803488e-01 1.79803488e-01 5.00000000e-01]
 [3.20196512e-01 8.20196512e-01 5.00000000e-01]]
cellpar =  Cell([[7.37881923979346, 9.877121202422591e-37, 1.3512030054439246e-31], [3.8915800909172496e-36, 7.378819239793457, -6.109902085960329e-17], [-6.597146131940435e-33, -5.190237206375395e-17, 6.812861901536914]])
forces =  [[-8.58057791e-10 -8.58057791e-10  7.10499830e-27]
 [ 8.58057791e-10  8.58057791e-10 -7.10499732e-27]
 [ 8.58057791e-10 -8.58057791e-10  7.10499863e-27]
 [-8.58057791e-10  8.58057791e-10 -7.10499732e-27]
 [ 8.58057791e-10 -8.58057791e-10  7.10499732e-27]
 [-8.58057791e-10  8.58057791e-10 -7.10499994e-27]
 [-8.58057791e-10 -8.58057791e-10  7.10499732e-27]
 [ 8.58057791e-10  8.58057791e-10 -7.10499994e-27]]
stress =  [ 4.64945840e-11  4.64945840e-11 -9.35819576e-11  2.10259843e-26
  3.06488382e-35 -7.58837414e-51]
energy per atom =  -1.6541324120134941
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0