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:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 15:27:24        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 15:27:25       -4.807392       15.6014
BFGS:    1 15:27:25       -8.503296       14.3139
BFGS:    2 15:27:25        2.823118      240.5733
BFGS:    3 15:27:25       -8.660727       12.2274
BFGS:    4 15:27:25       -8.768216       10.1605
BFGS:    5 15:27:25       -8.901318        6.5907
BFGS:    6 15:27:25       -8.944044        1.5280
BFGS:    7 15:27:25       -8.947000        0.1723
BFGS:    8 15:27:25       -8.947036        0.0054
BFGS:    9 15:27:25       -8.947036        0.0000
BFGS:   10 15:27:25       -8.947036        0.0000
Minimization converged after 10 steps.
Maximum force component: 1.914482319067411e-09 eV/Angstrom
Maximum stress component: 6.003000031061425e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['H', 'H', 'H', 'H']
basis =  [[0.33333333 0.66666667 0.67649593]
 [0.66666666 0.33333334 0.17649593]
 [0.66666666 0.33333334 0.32350407]
 [0.33333333 0.66666667 0.82350407]]
cellpar =  Cell([[3.2905000000000024, -5.767222002513826e-33, -7.453141109721434e-36], [-1.6452500000000012, 2.8496565911526974, -3.770025983447518e-35], [4.412058846348368e-35, -1.6365497065453809e-35, 4.217451685266965]])
forces =  [[ 6.31554281e-42  1.08967221e-41  1.91448232e-09]
 [ 6.31554281e-42  1.08967221e-41  1.91448232e-09]
 [-6.31554281e-42 -1.08967221e-41 -1.91448232e-09]
 [-6.31554281e-42 -1.08967221e-41 -1.91448232e-09]]
stress =  [ 6.96670295e-42  6.96670295e-42  6.00300003e-11  1.26853465e-42
 -1.90439734e-45 -2.15386050e-57]
energy per atom =  -2.236759075948995
===============================================
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