element(s):
['Zr']
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:
1
Parameter values for parameter set 0:
['3.232', '1.6019183']
model name:
Sim_LAMMPS_ADP_StarikovSmirnova_2021_ZrNb__SM_993852507257_000
==== Building ASE atoms object with: ====
representative atom symbols =  ['Zr']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[3.232, 0, 0], [-1.616, 2.7989941050313, 0], [0, 0, 5.1774]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:56:39      -12.901452         0.295014
BFGS:    1 12:56:40      -12.904446         0.226898
BFGS:    2 12:56:40      -12.908001         0.065118
BFGS:    3 12:56:40      -12.908171         0.011423
BFGS:    4 12:56:40      -12.908176         0.012750
BFGS:    5 12:56:40      -12.908185         0.014160
BFGS:    6 12:56:41      -12.908194         0.010371
BFGS:    7 12:56:41      -12.908198         0.003715
BFGS:    8 12:56:41      -12.908199         0.000761
BFGS:    9 12:56:41      -12.908199         0.000053
BFGS:   10 12:56:42      -12.908199         0.000005
BFGS:   11 12:56:42      -12.908199         0.000000
BFGS:   12 12:56:42      -12.908199         0.000000
Minimization converged after 12 steps.
Maximum force component: 1.4251313648765589e-33 eV/Angstrom
Maximum stress component: 9.95796607717208e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Zr', 'Zr']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.2041663023879345, -5.5166579446737325e-18, 6.018596371343357e-37], [-1.6020831511939673, 2.774889415818003, -1.5364949391538438e-36], [-8.704315792577646e-38, 1.55885907411863e-36, 5.150029122271766]])
forces =  [[ 8.22799977e-34 -1.42513136e-33  7.89115097e-70]
 [ 8.22799977e-34  1.42513136e-33 -4.80011231e-70]]
stress =  [ 9.95796608e-11  9.95796608e-11  6.43865431e-11  1.15001586e-33
 -5.70993764e-47  9.33031652e-27]
energy per atom =  -6.454099567393475
===============================================