element(s):
['Ca', 'H']
AFLOW prototype label:
AB2_hP6_194_c_ad
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.799', '1.4002895']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'H', 'H']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.         0.         0.        ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[3.799, 0, 0], [-1.8995, 3.2900305089771, 0], [0, 0, 5.3197]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:20:31      -12.612976         2.931368
BFGS:    1 15:20:31      -12.942008         2.917260
BFGS:    2 15:20:31      -13.335068         2.878851
BFGS:    3 15:20:31      -13.725878         2.813530
BFGS:    4 15:20:31      -14.111524         2.716040
BFGS:    5 15:20:31      -14.488513         2.580161
BFGS:    6 15:20:31      -14.852709         2.497544
BFGS:    7 15:20:31      -15.199142         2.457465
BFGS:    8 15:20:31      -15.521707         2.389451
BFGS:    9 15:20:31      -15.800017         2.300577
BFGS:   10 15:20:31      -16.027965         2.179118
BFGS:   11 15:20:31      -16.205669         2.021095
BFGS:   12 15:20:31      -16.334358         1.823926
BFGS:   13 15:20:31      -16.420836         1.596128
BFGS:   14 15:20:31      -16.477555         1.345018
BFGS:   15 15:20:31      -16.519721         1.078442
BFGS:   16 15:20:31      -16.559451         1.041793
BFGS:   17 15:20:31      -16.601780         1.083283
BFGS:   18 15:20:32      -16.647280         1.004332
BFGS:   19 15:20:32      -16.693875         0.790226
BFGS:   20 15:20:32      -16.734304         0.383759
BFGS:   21 15:20:32      -16.744543         0.103003
BFGS:   22 15:20:32      -16.745556         0.023722
BFGS:   23 15:20:32      -16.745591         0.002629
BFGS:   24 15:20:32      -16.745592         0.000307
BFGS:   25 15:20:32      -16.745592         0.000016
BFGS:   26 15:20:32      -16.745592         0.000001
BFGS:   27 15:20:32      -16.745592         0.000000
Minimization converged after 27 steps.
Maximum force component: 2.481440577159544e-30 eV/Angstrom
Maximum stress component: 5.741855730299416e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'H', 'H', 'H', 'H']
basis =  [[3.33333330e-01 6.66666670e-01 2.50000000e-01]
 [6.66666663e-01 3.33333337e-01 7.50000000e-01]
 [9.99999997e-01 3.33333361e-09 0.00000000e+00]
 [9.99999997e-01 3.33333361e-09 5.00000000e-01]
 [3.33333330e-01 6.66666670e-01 7.50000000e-01]
 [6.66666663e-01 3.33333337e-01 2.50000000e-01]]
cellpar =  Cell([[3.4710064960739087, 4.66313145601859e-17, 3.790712497316544e-36], [-1.7355032480369543, 3.0059798023008146, -4.027061306511695e-37], [3.9896280731099695e-36, 9.248306306018771e-36, 4.4787219199952135]])
forces =  [[-2.48144058e-30  1.92668121e-30 -1.75328673e-66]
 [ 2.48144058e-30 -1.92668121e-30  1.75328673e-66]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.98968415e-31  1.48206247e-31  9.20075164e-33]
 [-1.42611527e-31 -1.48206247e-31 -9.20075164e-33]]
stress =  [-1.83732032e-10 -1.83732032e-10  5.74185573e-10  7.32437025e-33
 -4.22872714e-33  1.42592108e-27]
energy per atom =  -2.790931960336461
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0