element(s):
['Ca', 'Si']
AFLOW prototype label:
AB2_hP3_164_a_d
Parameter names:
['a', 'c/a', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.8998', '1.2589876', '0.58530267']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ca', 'Si']
representative atom coordinates =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.58530267]]
spacegroup =  164
cell =  [[3.8998, 0, 0], [-1.9499, 3.3773258696786, 0], [0, 0, 4.9098]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 13:23:10      -16.694960        8.0777
BFGS:    1 13:23:10      -17.848902        7.9329
BFGS:    2 13:23:10      -18.921288        7.4008
BFGS:    3 13:23:10      -19.877341        6.3423
BFGS:    4 13:23:10      -20.683106        4.7629
BFGS:    5 13:23:10      -21.210578        3.9073
BFGS:    6 13:23:10      -21.508652        2.8338
BFGS:    7 13:23:10      -21.663243        1.6158
BFGS:    8 13:23:10      -21.725756        1.1200
BFGS:    9 13:23:10      -21.755590        0.9208
BFGS:   10 13:23:10      -21.818579        1.2466
BFGS:   11 13:23:10      -21.883749        1.8901
BFGS:   12 13:23:10      -21.939871        2.5925
BFGS:   13 13:23:11      -22.098776        1.4961
BFGS:   14 13:23:11      -22.318798        2.0068
BFGS:   15 13:23:11      -22.486619        1.9860
BFGS:   16 13:23:11      -22.721083        2.4456
BFGS:   17 13:23:11      -22.975653        3.3293
BFGS:   18 13:23:11      -23.152482        2.6996
BFGS:   19 13:23:11      -23.347867        2.3679
BFGS:   20 13:23:11      -23.544119        2.1636
BFGS:   21 13:23:11      -23.725024        1.8487
BFGS:   22 13:23:11      -23.881559        1.5118
BFGS:   23 13:23:11      -24.006538        1.1119
BFGS:   24 13:23:11      -24.098444        0.8919
BFGS:   25 13:23:11      -24.158118        0.8209
BFGS:   26 13:23:11      -24.185695        0.5400
BFGS:   27 13:23:11      -24.191438        0.2054
BFGS:   28 13:23:11      -24.195264        0.0820
BFGS:   29 13:23:11      -24.195925        0.0451
BFGS:   30 13:23:11      -24.195992        0.0097
BFGS:   31 13:23:11      -24.195994        0.0008
BFGS:   32 13:23:11      -24.195994        0.0001
BFGS:   33 13:23:11      -24.195994        0.0000
BFGS:   34 13:23:11      -24.195994        0.0000
BFGS:   35 13:23:11      -24.195994        0.0000
Minimization converged after 35 steps.
Maximum force component: 4.1986388668317407e-10 eV/Angstrom
Maximum stress component: 1.634261255677366e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ca', 'Si', 'Si']
basis =  [[0.         0.         0.        ]
 [0.33333333 0.66666667 0.5       ]
 [0.66666667 0.33333333 0.5       ]]
cellpar =  Cell([[3.923559495987614, 1.8395541565014343e-18, -1.5364219877297526e-36], [-1.961779747993807, 3.3979021967849423, -1.6827948178071046e-35], [-1.295334323901214e-35, 3.1587087247338176e-35, 2.962031910473525]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 5.15857116e-31 -8.93490734e-31 -4.19863887e-10]
 [-2.03924766e-30  4.47646941e-45  4.19863887e-10]]
stress =  [-1.63426126e-11 -1.63426126e-11 -1.04423089e-11  1.53084023e-33
  2.82825925e-33  1.60928893e-27]
energy per atom =  -8.065331391112828
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_hP3_164_a_d, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.