element(s):
['H', 'Mg']
AFLOW prototype label:
A2B_tP6_136_f_a
Parameter names:
['a', 'c/a', 'x2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.4855', '0.66913388', '0.30486376']
model name:
Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H', 'Mg']
representative atom coordinates =  [[0.30486376 0.30486376 0.        ]
 [0.         0.         0.        ]]
spacegroup =  136
cell =  [[4.4855, 0, 0], [0, 4.4855, 0], [0, 0, 3.0014]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:28:23      -17.639809         0.105431
BFGS:    1 16:28:23      -17.640364         0.100960
BFGS:    2 16:28:23      -17.644977         0.030909
BFGS:    3 16:28:23      -17.645047         0.028354
BFGS:    4 16:28:23      -17.645513         0.001908
BFGS:    5 16:28:23      -17.645513         0.001733
BFGS:    6 16:28:23      -17.645513         0.001615
BFGS:    7 16:28:23      -17.645513         0.001262
BFGS:    8 16:28:23      -17.645514         0.001403
BFGS:    9 16:28:23      -17.645515         0.001590
BFGS:   10 16:28:23      -17.645516         0.001034
BFGS:   11 16:28:23      -17.645517         0.000292
BFGS:   12 16:28:23      -17.645517         0.000037
BFGS:   13 16:28:23      -17.645517         0.000002
BFGS:   14 16:28:23      -17.645517         0.000000
BFGS:   15 16:28:23      -17.645517         0.000000
Minimization converged after 15 steps.
Maximum force component: 4.655679609845075e-09 eV/Angstrom
Maximum stress component: 3.284170870540462e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H', 'Mg', 'Mg']
basis =  [[3.03575419e-01 3.03575419e-01 6.50406778e-33]
 [6.96424581e-01 6.96424581e-01 0.00000000e+00]
 [1.96424581e-01 8.03575419e-01 5.00000000e-01]
 [8.03575419e-01 1.96424581e-01 5.00000000e-01]
 [0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]]
cellpar =  Cell([[4.4584488007820156, -4.128015013685929e-38, -4.949054759042304e-32], [2.0254545723197842e-37, 4.458448800782016, -2.265521279696943e-20], [2.937404216000574e-33, -1.518625144610485e-20, 2.9886451703003987]])
forces =  [[-4.65567961e-09 -4.65567961e-09  2.36666332e-29]
 [ 4.65567961e-09  4.65567961e-09 -2.36574237e-29]
 [ 4.65567961e-09 -4.65567961e-09  2.36528190e-29]
 [-4.65567961e-09  4.65567961e-09 -2.36574237e-29]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [ 4.08463318e-11  4.08463318e-11 -3.28417087e-10  3.22533954e-26
  5.20337165e-34 -5.84044243e-50]
energy per atom =  -2.9409194305522117
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0