element(s):
['C']
AFLOW prototype label:
A_hP2_191_c
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['2.4677', '1.6162824']
Parameter values for parameter set 1:
['2.4647', '1.3417049']
model name:
MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 3.9885]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:34:21      -14.626243         2.205377
BFGS:    1 15:34:21      -14.693353         2.002175
BFGS:    2 15:34:21      -14.786495         1.711520
BFGS:    3 15:34:21      -14.865577         1.456822
BFGS:    4 15:34:21      -14.932656         1.234947
BFGS:    5 15:34:21      -14.989433         1.042768
BFGS:    6 15:34:21      -15.037350         0.877214
BFGS:    7 15:34:21      -15.077651         0.735334
BFGS:    8 15:34:21      -15.112364         0.722313
BFGS:    9 15:34:21      -15.142776         0.499038
BFGS:   10 15:34:21      -15.177150         2.191076
BFGS:   11 15:34:21      -15.270317         0.058755
BFGS:   12 15:34:21      -15.270398         0.041274
BFGS:   13 15:34:21      -15.270477         0.000015
BFGS:   14 15:34:21      -15.270477         0.000000
Minimization converged after 14 steps.
Maximum force component: 4.220139562051786e-31 eV/Angstrom
Maximum stress component: 2.8506712255949097e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.470903243948451, 4.244624281594317e-19, 5.632113949709407e-37], [-1.2354516219742255, 2.1398649795527374, 8.491556536791354e-36], [5.020067757264933e-36, 1.0922058753320608e-35, 5.048779986748946]])
forces =  [[-8.12166237e-32  4.22013956e-31  1.75705742e-53]
 [ 8.12166237e-32 -4.22013956e-31 -1.75705742e-53]]
stress =  [ 2.85067123e-10  2.85067123e-10  7.88125515e-74 -6.16687570e-46
 -2.83445956e-46 -1.16415834e-26]
energy per atom =  -7.635238611225673
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['C']
representative atom coordinates =  [[0.33333333 0.66666667 0.        ]]
spacegroup =  191
cell =  [[2.4647, 0, 0], [-1.23235, 2.1344928127075, 0], [0, 0, 3.3069]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:34:22      -13.387515         4.378730
BFGS:    1 15:34:22      -13.603864         3.993410
BFGS:    2 15:34:22      -13.797163         3.629438
BFGS:    3 15:34:22      -13.970901         3.285409
BFGS:    4 15:34:22      -14.127220         2.961343
BFGS:    5 15:34:22      -14.267633         2.657750
BFGS:    6 15:34:22      -14.393378         2.375152
BFGS:    7 15:34:22      -14.505569         2.113851
BFGS:    8 15:34:22      -14.605267         1.873842
BFGS:    9 15:34:22      -14.693509         1.654797
BFGS:   10 15:34:22      -14.771308         1.456098
BFGS:   11 15:34:22      -14.839645         1.276884
BFGS:   12 15:34:22      -14.899462         1.116110
BFGS:   13 15:34:22      -14.951652         0.972596
BFGS:   14 15:34:22      -14.997049         0.845087
BFGS:   15 15:34:22      -15.036427         0.732290
BFGS:   16 15:34:22      -15.070495         0.632910
BFGS:   17 15:34:22      -15.099924         0.552641
BFGS:   18 15:34:22      -15.128783         0.457880
BFGS:   19 15:34:22      -15.150003         0.393011
BFGS:   20 15:34:22      -15.193539         2.832771
BFGS:   21 15:34:22      -15.270477         0.001064
BFGS:   22 15:34:22      -15.270477         0.000766
BFGS:   23 15:34:22      -15.270477         0.000000
Minimization converged after 23 steps.
Maximum force component: 1.949198969329355e-30 eV/Angstrom
Maximum stress component: 3.888193380408403e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['C', 'C']
basis =  [[0.33333333 0.66666667 0.        ]
 [0.66666666 0.33333334 0.        ]]
cellpar =  Cell([[2.470903243434603, -1.3712138125271486e-19, -3.966397833751329e-36], [-1.2354516217173015, 2.1398649791077293, -6.91461887539665e-36], [4.0138612161907305e-38, -9.227356561342541e-36, 5.043022111312419]])
forces =  [[ 1.94919897e-30 -1.12537055e-30  1.55049088e-66]
 [-1.94919897e-30  1.12537055e-30 -1.55049088e-66]]
stress =  [-3.88819338e-10 -3.88819338e-10  5.32627912e-71 -7.11433460e-46
  3.09470557e-48  3.21909269e-26]
energy per atom =  -7.63523861122567
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0