element(s):
['Be', 'O']
AFLOW prototype label:
AB_hP4_186_b_b
Parameter names:
['a', 'c/a', 'z1', 'z2']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['2.7102', '1.6238654', '9.9344193e-05', '0.37800066']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['Be', 'O']
representative atom coordinates = [[0.33333333 0.66666667 0.50009934]
[0.33333333 0.66666667 0.87800066]]
spacegroup = 186
cell = [[2.7102, 0, 0], [-1.3551, 2.3471020493366, 0], [0, 0, 4.401]]
=========================================
Step Time Energy fmax
BFGS: 0 12:57:34 -18.828871 4.544515
BFGS: 1 12:57:34 -19.416370 3.989902
BFGS: 2 12:57:34 -19.928659 3.368784
BFGS: 3 12:57:34 -20.314478 2.467840
BFGS: 4 12:57:34 -20.548009 1.405116
BFGS: 5 12:57:34 -20.607644 0.352527
BFGS: 6 12:57:34 -20.611351 0.650588
BFGS: 7 12:57:34 -20.619464 0.701571
BFGS: 8 12:57:35 -20.656372 0.904898
BFGS: 9 12:57:35 -20.636209 2.164658
BFGS: 10 12:57:35 -20.800101 2.560346
BFGS: 11 12:57:35 -20.958363 2.895533
BFGS: 12 12:57:35 -21.107365 3.096792
BFGS: 13 12:57:35 -21.247109 3.275522
BFGS: 14 12:57:35 -21.374693 3.270328
BFGS: 15 12:57:35 -21.491778 3.460417
BFGS: 16 12:57:35 -21.597750 4.200807
BFGS: 17 12:57:35 -21.695853 4.889375
BFGS: 18 12:57:35 -21.785895 5.488137
BFGS: 19 12:57:35 -21.869054 6.051964
BFGS: 20 12:57:35 -21.946992 6.531910
BFGS: 21 12:57:35 -22.018141 6.890271
BFGS: 22 12:57:35 -22.078551 7.129594
BFGS: 23 12:57:35 -22.130890 7.117447
BFGS: 24 12:57:35 -22.212508 6.911368
BFGS: 25 12:57:35 -22.599026 6.022902
BFGS: 26 12:57:36 -23.405446 5.915662
BFGS: 27 12:57:36 -24.030517 5.712992
BFGS: 28 12:57:36 -24.602053 5.401306
BFGS: 29 12:57:36 -25.125848 4.878953
BFGS: 30 12:57:36 -25.594382 4.144525
BFGS: 31 12:57:36 -25.982132 3.188421
BFGS: 32 12:57:36 -26.261760 1.864096
BFGS: 33 12:57:36 -26.390610 0.497680
BFGS: 34 12:57:36 -26.394698 0.077081
BFGS: 35 12:57:36 -26.394778 0.011337
BFGS: 36 12:57:37 -26.394779 0.000545
BFGS: 37 12:57:37 -26.394779 0.000023
BFGS: 38 12:57:37 -26.394779 0.000002
BFGS: 39 12:57:37 -26.394779 0.000000
BFGS: 40 12:57:37 -26.394779 0.000000
Minimization converged after 40 steps.
Maximum force component: 5.5976002167322e-12 eV/Angstrom
Maximum stress component: 2.5919571137781058e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Be', 'Be', 'O', 'O']
basis = [[0.33333333 0.66666667 0.43905 ]
[0.66666666 0.33333334 0.93905 ]
[0.33333333 0.66666667 0.93905 ]
[0.66666666 0.33333334 0.43905 ]]
cellpar = Cell([[2.702532651805222, 1.1825218559687822e-16, 4.2522331321687445e-34], [-1.351266325902611, 2.3404619310202466, 1.0766107326007958e-33], [2.3789733149575646e-33, 9.633959001888169e-34, 3.136599757543008]])
forces = [[ 4.24553420e-45 1.71928378e-45 5.59760022e-12]
[ 4.24553420e-45 1.71928378e-45 5.59760022e-12]
[-4.24445243e-45 -1.71884571e-45 -5.59617394e-12]
[-4.24445243e-45 -1.71884571e-45 -5.59617394e-12]]
stress = [-1.14781558e-11 -1.14781558e-11 2.59195711e-11 -3.63347516e-44
1.93878273e-33 -3.81094477e-27]
energy per atom = -6.598694743772733
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB_hP4_186_b_b, while relaxed is AB_hP4_194_c_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.