element(s):
['H']
AFLOW prototype label:
A_hP2_194_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
4
Parameter values for parameter set 0:
['4.651', '0.79916147']
Parameter values for parameter set 1:
['3.302', '1.6282556']
Parameter values for parameter set 2:
['3.446', '1.6268717']
Parameter values for parameter set 3:
['3.5577', '1.6337803']
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 0.25      ]]
spacegroup =  194
cell =  [[4.651, 0, 0], [-2.3255, 4.0278841530014, 0], [0, 0, 3.7169]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:00:01        0.000000         0.000000
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']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[4.650999999999989, 0.0, 0.0], [-2.3254999999999946, 4.0278841530014144, 0.0], [0.0, 0.0, 3.7169]])
forces =  [[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 0.25      ]]
spacegroup =  194
cell =  [[3.302, 0, 0], [-1.651, 2.8596158832962, 0], [0, 0, 5.3765]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:00:02        0.000000         0.000000
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']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.301999999999993, 0.0, 0.0], [-1.6509999999999965, 2.8596158832962106, 0.0], [0.0, 0.0, 5.376500000000001]])
forces =  [[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 0.25      ]]
spacegroup =  194
cell =  [[3.446, 0, 0], [-1.723, 2.9843235414412, 0], [0, 0, 5.6062]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:00:03        0.000000         0.000000
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']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.4460000000000104, 0.0, 0.0], [-1.7230000000000052, 2.9843235414411846, 0.0], [0.0, 0.0, 5.606200000000002]])
forces =  [[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 0.25      ]]
spacegroup =  194
cell =  [[3.5577, 0, 0], [-1.77885, 3.0810585790439, 0], [0, 0, 5.8125]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:00:05        0.000000         0.000000
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']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.557700000000001, 0.0, 0.0], [-1.7788500000000005, 3.081058579043898, 0.0], [0.0, 0.0, 5.8125]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [0. 0. 0. 0. 0. 0.]
energy per atom =  0.0
===============================================
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
Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 2
Parameter sets [3] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 3