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 15:12:53      -16.694960         8.077735
BFGS:    1 15:12:53      -17.848902         7.932915
BFGS:    2 15:12:53      -18.921288         7.400836
BFGS:    3 15:12:53      -19.877341         6.342279
BFGS:    4 15:12:53      -20.683106         4.762861
BFGS:    5 15:12:53      -21.210578         3.907253
BFGS:    6 15:12:53      -21.508652         2.833838
BFGS:    7 15:12:53      -21.663243         1.615811
BFGS:    8 15:12:53      -21.725756         1.120012
BFGS:    9 15:12:53      -21.755590         0.920792
BFGS:   10 15:12:53      -21.818579         1.246588
BFGS:   11 15:12:53      -21.883749         1.890054
BFGS:   12 15:12:53      -21.939871         2.592506
BFGS:   13 15:12:53      -22.098776         1.496055
BFGS:   14 15:12:53      -22.318798         2.006840
BFGS:   15 15:12:53      -22.486619         1.986009
BFGS:   16 15:12:53      -22.721083         2.445630
BFGS:   17 15:12:54      -22.975653         3.329321
BFGS:   18 15:12:54      -23.152482         2.699592
BFGS:   19 15:12:54      -23.347867         2.367868
BFGS:   20 15:12:54      -23.544119         2.163589
BFGS:   21 15:12:54      -23.725024         1.848692
BFGS:   22 15:12:54      -23.881559         1.511761
BFGS:   23 15:12:54      -24.006538         1.111897
BFGS:   24 15:12:54      -24.098444         0.891900
BFGS:   25 15:12:54      -24.158118         0.820918
BFGS:   26 15:12:54      -24.185695         0.539950
BFGS:   27 15:12:54      -24.191438         0.205368
BFGS:   28 15:12:54      -24.195264         0.082022
BFGS:   29 15:12:54      -24.195925         0.045088
BFGS:   30 15:12:54      -24.195992         0.009713
BFGS:   31 15:12:54      -24.195994         0.000805
BFGS:   32 15:12:54      -24.195994         0.000093
BFGS:   33 15:12:54      -24.195994         0.000015
BFGS:   34 15:12:54      -24.195994         0.000000
BFGS:   35 15:12:54      -24.195994         0.000000
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.