element(s):
['H']
AFLOW prototype label:
A_hP4_194_f
Parameter names:
['a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.7459', '2.7159561', '0.10828712']
Parameter values for parameter set 1:
['3.2905', '1.3015955', '0.1624874']
model name:
Sim_LAMMPS_BOP_ZhouWardFoster_2018_AlCuH__SM_834012669168_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0.33333333 0.66666667 0.60828712]]
spacegroup =  194
cell =  [[3.7459, 0, 0], [-1.87295, 3.2440445600361, 0], [0, 0, 10.1737]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:28:14        0.000000        0.0000
Minimization converged after 0 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 0.0 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H']
basis =  [[0.33333333 0.66666667 0.60828712]
 [0.66666666 0.33333334 0.10828712]
 [0.66666666 0.33333334 0.39171288]
 [0.33333333 0.66666667 0.89171288]]
cellpar =  Cell([[3.745899999999987, 0.0, 0.0], [-1.8729499999999935, 3.2440445600361167, 0.0], [0.0, 0.0, 10.173699999999998]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [0. 0. 0. 0. 0. 0.]
energy per atom =  0.0
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['H']
representative atom coordinates =  [[0.33333333 0.66666667 0.6624874 ]]
spacegroup =  194
cell =  [[3.2905, 0, 0], [-1.64525, 2.8496565911527, 0], [0, 0, 4.2829]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 15:28:15       -8.987117        0.0694
BFGS:    1 15:28:15       -8.987253        0.0030
BFGS:    2 15:28:15       -8.987253        0.0000
BFGS:    3 15:28:15       -8.987253        0.0000
Minimization converged after 3 steps.
Maximum force component: 6.4182696431908096e-09 eV/Angstrom
Maximum stress component: 2.4021162128389336e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H']
basis =  [[0.33333333 0.66666667 0.66226548]
 [0.66666666 0.33333334 0.16226548]
 [0.66666666 0.33333334 0.33773452]
 [0.33333333 0.66666667 0.83773452]]
cellpar =  Cell([[3.2905000000000024, 2.370234508573073e-48, 7.318313174046702e-39], [-1.6452500000000012, 2.8496565911526974, -3.6591565190949933e-39], [-4.763184102601768e-39, 5.500051602912513e-39, 4.283281398134609]])
forces =  [[-9.16719959e-41 -5.93024638e-41 -6.41826964e-09]
 [-9.16719959e-41 -5.93024638e-41 -6.41826964e-09]
 [ 9.16719959e-41  5.93024638e-41  6.41826964e-09]
 [ 9.16719959e-41  5.93024638e-41  6.41826964e-09]]
stress =  [-2.41751138e-41 -2.41751138e-41 -2.40211621e-10  1.25397909e-42
  6.37025365e-49  1.46330271e-56]
energy per atom =  -2.246813196660761
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0
Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1