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:
MEAM_LAMMPS_LeeLee_2014_ZrH__MO_946208788356_002
==== 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 14:00:19        2.967740         2.441986
BFGS:    1 14:00:19        2.750001         2.214608
BFGS:    2 14:00:19        2.457797         1.954788
BFGS:    3 14:00:19        2.192768         1.735126
BFGS:    4 14:00:19        1.954041         1.543351
BFGS:    5 14:00:19        1.739752         1.375570
BFGS:    6 14:00:19        1.547814         1.231195
BFGS:    7 14:00:19        1.376158         1.100647
BFGS:    8 14:00:19        1.222824         0.982949
BFGS:    9 14:00:19        1.085989         0.877065
BFGS:   10 14:00:19        0.963981         0.781975
BFGS:   11 14:00:19        0.855273         0.696696
BFGS:   12 14:00:19        0.758481         0.620310
BFGS:   13 14:00:19        0.672351         0.551960
BFGS:   14 14:00:19        0.595730         0.492602
BFGS:   15 14:00:19        0.527590         0.437836
BFGS:   16 14:00:19        0.467051         0.388768
BFGS:   17 14:00:19        0.413307         0.345045
BFGS:   18 14:00:19        0.365615         0.306105
BFGS:   19 14:00:19        0.323313         0.271444
BFGS:   20 14:00:19        0.285807         0.240608
BFGS:   21 14:00:19        0.249255         0.473318
BFGS:   22 14:00:19        0.000000         0.000000
Minimization converged after 22 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([[7.114190906852539, 8.758120090941641e-17, 9.800840453909931e-36], [-3.5570954534262693, 6.1610700527065525, 6.107345674685818e-36], [5.9199909550840084e-36, 4.2828195135966843e-35, 5.733105470934539]])
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 14:00:20        6.464639         5.213906
BFGS:    1 14:00:20        5.727066         4.637540
BFGS:    2 14:00:20        5.071428         4.122306
BFGS:    3 14:00:20        4.488956         3.662163
BFGS:    4 14:00:20        3.971764         3.251579
BFGS:    5 14:00:20        3.512773         2.885508
BFGS:    6 14:00:20        3.105632         2.559368
BFGS:    7 14:00:20        2.744654         2.269003
BFGS:    8 14:00:20        2.424751         2.010655
BFGS:    9 14:00:20        2.141373         1.780933
BFGS:   10 14:00:20        1.890456         1.576782
BFGS:   11 14:00:20        1.668373         1.395454
BFGS:   12 14:00:20        1.471889         1.234482
BFGS:   13 14:00:20        1.298121         1.091651
BFGS:   14 14:00:20        1.144501         0.964977
BFGS:   15 14:00:20        1.008743         0.852686
BFGS:   16 14:00:20        0.888814         0.753187
BFGS:   17 14:00:20        0.782907         0.665062
BFGS:   18 14:00:20        0.689413         0.587043
BFGS:   19 14:00:20        0.606907         0.518000
BFGS:   20 14:00:20        0.478360         3.201811
BFGS:   21 14:00:20        0.000000         0.000000
Minimization converged after 21 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([[5.032836815684084, -1.8579108030691584e-16, 1.5125102571105135e-35], [-2.516418407842042, 4.358564535484, 1.866491456662224e-35], [1.9937325889077802e-35, 1.175227701880832e-34, 8.168415374470166]])
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 14:00:21        5.238855         4.439149
BFGS:    1 14:00:21        4.613250         3.924236
BFGS:    2 14:00:21        4.060567         3.466945
BFGS:    3 14:00:21        3.572573         3.061184
BFGS:    4 14:00:21        3.141924         2.701437
BFGS:    5 14:00:21        2.762072         2.382725
BFGS:    6 14:00:21        2.427189         2.100563
BFGS:    7 14:00:21        2.132089         1.850925
BFGS:    8 14:00:21        1.872165         1.630198
BFGS:    9 14:00:21        1.643325         1.435149
BFGS:   10 14:00:21        1.441938         1.262886
BFGS:   11 14:00:21        1.264784         1.110830
BFGS:   12 14:00:21        1.109012         0.976679
BFGS:   13 14:00:21        0.972095         0.858384
BFGS:   14 14:00:21        0.851798         0.754120
BFGS:   15 14:00:21        0.746144         0.662266
BFGS:   16 14:00:21        0.653385         0.581382
BFGS:   17 14:00:21        0.571958         0.516994
BFGS:   18 14:00:21        0.062892         6.005372
BFGS:   19 14:00:21        0.000000         0.000000
Minimization converged after 19 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([[5.061899223427184, 7.45174880524437e-17, -6.366023649848611e-36], [-2.530949611713592, 4.383733318884665, 2.3518230813265155e-35], [-1.9197004096526567e-34, -5.951966472778166e-34, 8.269131870689163]])
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 14:00:22        4.408620         3.879233
BFGS:    1 14:00:22        3.862625         3.411217
BFGS:    2 14:00:22        3.382658         2.997825
BFGS:    3 14:00:22        2.960984         2.632998
BFGS:    4 14:00:22        2.590734         2.311288
BFGS:    5 14:00:22        2.265813         2.027810
BFGS:    6 14:00:22        1.980817         1.778193
BFGS:    7 14:00:22        1.730968         1.558537
BFGS:    8 14:00:22        1.512034         1.365367
BFGS:    9 14:00:22        1.320282         1.195588
BFGS:   10 14:00:22        1.152411         1.046452
BFGS:   11 14:00:22        1.005513         0.915521
BFGS:   12 14:00:22        0.877023         0.800632
BFGS:   13 14:00:22        0.764680         0.699871
BFGS:   14 14:00:22        0.666496         0.611543
BFGS:   15 14:00:22        0.580721         0.534151
BFGS:   16 14:00:22        0.137331         7.271775
BFGS:   17 14:00:22        0.000000         0.000000
Minimization converged after 17 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([[5.069116954959703, -8.330052273659771e-17, 6.264979689840906e-37], [-2.5345584774798513, 4.389984057749521, 4.1189478483503304e-36], [9.09578942499929e-35, -1.4698514541850146e-34, 8.282121867066763]])
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, 2, 3] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 1