element(s):
['Ca', 'O']
AFLOW prototype label:
AB_hP4_194_c_d
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:
['4.0118', '1.2002592']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'O']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]
 [0.33333333 0.66666667 0.75      ]]
spacegroup =  194
cell =  [[4.0118, 0, 0], [-2.0059, 3.4743207149024, 0], [0, 0, 4.8152]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 12:49:04      -11.041617         1.788972
BFGS:    1 12:49:04      -11.118843         1.230030
BFGS:    2 12:49:05      -11.194974         0.314280
BFGS:    3 12:49:05      -11.201402         0.055721
BFGS:    4 12:49:05      -11.201597         0.035154
BFGS:    5 12:49:05      -11.201615         0.023246
BFGS:    6 12:49:06      -11.201630         0.003447
BFGS:    7 12:49:06      -11.201631         0.000831
BFGS:    8 12:49:06      -11.201631         0.000071
BFGS:    9 12:49:06      -11.201631         0.000005
BFGS:   10 12:49:06      -11.201631         0.000000
BFGS:   11 12:49:07      -11.201631         0.000000
Minimization converged after 11 steps.
Maximum force component: 3.153598052376461e-31 eV/Angstrom
Maximum stress component: 3.208131379237187e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Ca', 'O', 'O']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]
 [0.33333333 0.66666667 0.75      ]
 [0.66666666 0.33333334 0.25      ]]
cellpar =  Cell([[4.108161307402005, -2.2451634880956037e-17, 5.998226411494517e-39], [-2.0540806537010026, 3.5577720550544285, -7.557514923397377e-38], [-2.414363634269769e-37, 2.8195815692641566e-36, 4.797192556768315]])
forces =  [[ 4.93379798e-50  5.84705684e-32 -3.15359805e-31]
 [ 6.75159968e-32 -5.84705684e-32  3.15359805e-31]
 [ 6.75159968e-32 -5.84705684e-32  1.29133675e-69]
 [-1.35031994e-31 -5.84705684e-32  9.95601351e-70]]
stress =  [-3.20813138e-11 -3.20813138e-11  1.23449741e-13 -1.50457538e-35
 -2.60600100e-35  4.18760830e-27]
energy per atom =  -2.8004076842351386
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0