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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 09:48:45       -5.667531         0.948264
BFGS:    1 09:48:45       -5.703685         0.948207
BFGS:    2 09:48:45       -5.837111         0.945758
BFGS:    3 09:48:45       -5.970151         0.939284
BFGS:    4 09:48:45       -6.102280         0.928331
BFGS:    5 09:48:45       -6.233071         0.912615
BFGS:    6 09:48:45       -6.361794         0.891052
BFGS:    7 09:48:45       -6.487694         0.862571
BFGS:    8 09:48:45       -6.609756         0.826209
BFGS:    9 09:48:45       -6.727007         0.782007
BFGS:   10 09:48:45       -6.838345         0.738657
BFGS:   11 09:48:45       -6.942415         0.686613
BFGS:   12 09:48:45       -7.037696         0.624530
BFGS:   13 09:48:45       -7.122522         0.551107
BFGS:   14 09:48:45       -7.194929         0.464486
BFGS:   15 09:48:45       -7.252202         0.363347
BFGS:   16 09:48:45       -7.291326         0.247579
BFGS:   17 09:48:45       -7.310309         0.129267
BFGS:   18 09:48:45       -7.313046         0.203781
BFGS:   19 09:48:45       -7.315156         0.230387
BFGS:   20 09:48:45       -7.324944         0.299591
BFGS:   21 09:48:45       -7.332804         0.284112
BFGS:   22 09:48:45       -7.339224         0.197494
BFGS:   23 09:48:45       -7.341796         0.123516
BFGS:   24 09:48:45       -7.343909         0.082571
BFGS:   25 09:48:45       -7.346168         0.059489
BFGS:   26 09:48:45       -7.347244         0.021889
BFGS:   27 09:48:45       -7.347441         0.009392
BFGS:   28 09:48:45       -7.347458         0.001157
BFGS:   29 09:48:45       -7.347458         0.000049
BFGS:   30 09:48:45       -7.347458         0.000002
BFGS:   31 09:48:45       -7.347458         0.000000
BFGS:   32 09:48:45       -7.347458         0.000000
Minimization converged after 32 steps.
Maximum force component: 1.2224635102655073e-09 eV/Angstrom
Maximum stress component: 2.148678755884835e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca']
basis =  [[1.74695152e-01 6.74695152e-01 2.58614422e-34]
 [8.25304848e-01 3.25304848e-01 0.00000000e+00]
 [3.25304848e-01 1.74695152e-01 2.42451021e-34]
 [6.74695152e-01 8.25304848e-01 7.11189661e-34]
 [8.25304848e-01 6.74695152e-01 5.00000000e-01]
 [1.74695152e-01 3.25304848e-01 5.00000000e-01]
 [6.74695152e-01 1.74695152e-01 5.00000000e-01]
 [3.25304848e-01 8.25304848e-01 5.00000000e-01]]
cellpar =  Cell([[6.59432331552365, -5.5638869374989645e-37, 2.2871607068980884e-33], [-1.172342729643896e-37, 6.594323315523653, 2.98360608829946e-18], [3.935313494730734e-33, 3.321291884398266e-18, 5.957687678384886]])
forces =  [[-1.22246351e-09 -1.22246351e-09 -5.53104450e-28]
 [ 1.22246351e-09  1.22246351e-09  5.53104450e-28]
 [ 1.22246351e-09 -1.22246351e-09 -5.53104450e-28]
 [-1.22246351e-09  1.22246351e-09  5.53104450e-28]
 [ 1.22246351e-09 -1.22246351e-09 -5.53104450e-28]
 [-1.22246351e-09  1.22246351e-09  5.53104450e-28]
 [-1.22246351e-09 -1.22246351e-09 -5.53104450e-28]
 [ 1.22246351e-09  1.22246351e-09  5.53104450e-28]]
stress =  [-7.15216459e-12 -7.15216459e-12  2.14867876e-11 -2.64365012e-27
 -3.92177346e-35  5.34526788e-51]
energy per atom =  -0.9184322418469504
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0