element(s):
['Mg']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2446']
model name:
Sim_LAMMPS_ADP_SmirnovaStarikovVlasova_2018_MgH__SM_899925688973_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Mg']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[4.2446, 0, 0], [0, 4.2446, 0], [0, 0, 4.2446]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 17:04:20       -5.742812        1.0701
BFGS:    1 17:04:20       -5.789819        0.9800
BFGS:    2 17:04:20       -5.915297        0.6978
BFGS:    3 17:04:20       -6.000996        0.4510
BFGS:    4 17:04:20       -6.052624        0.2455
BFGS:    5 17:04:20       -6.077440        0.0968
BFGS:    6 17:04:20       -6.083397        0.0275
BFGS:    7 17:04:20       -6.083983        0.0031
BFGS:    8 17:04:20       -6.083991        0.0001
BFGS:    9 17:04:20       -6.083991        0.0000
BFGS:   10 17:04:20       -6.083991        0.0000
Minimization converged after 10 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.622382580753472e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Mg', 'Mg', 'Mg', 'Mg']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[4.523048420361764, 1.0008970329972403e-33, 6.937109942727548e-34], [-2.165016274707845e-33, 4.523048420361764, -3.139334783506177e-17], [2.498796418396855e-33, -3.139334783506177e-17, 4.523048420361764]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.62238258e-11 -7.62238258e-11 -7.62238258e-11 -2.50842431e-27
  6.27605517e-36  1.21142731e-52]
energy per atom =  -1.5209978084894316
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0