element(s):
['O', 'Zn']
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:
['3.1979', '1.6039901', '0.38191588', '0.00048411652']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['O', 'Zn']
representative atom coordinates = [[0.33333333 0.66666667 0.88191588]
[0.33333333 0.66666667 0.50048412]]
spacegroup = 186
cell = [[3.1979, 0, 0], [-1.59895, 2.7694626387623, 0], [0, 0, 5.1294]]
=========================================
Step Time Energy fmax
BFGS: 0 12:02:43 -10.155687 2.657632
BFGS: 1 12:02:43 -10.425205 2.502084
BFGS: 2 12:02:43 -10.749384 2.219475
BFGS: 3 12:02:43 -11.025326 1.827982
BFGS: 4 12:02:43 -11.234630 1.331154
BFGS: 5 12:02:43 -11.356226 0.726157
BFGS: 6 12:02:43 -11.380368 0.306413
BFGS: 7 12:02:43 -11.383714 0.281583
BFGS: 8 12:02:43 -11.391559 0.448087
BFGS: 9 12:02:43 -11.425439 0.994181
BFGS: 10 12:02:43 -11.460182 1.453134
BFGS: 11 12:02:43 -11.493881 1.856999
BFGS: 12 12:02:44 -11.527141 2.218958
BFGS: 13 12:02:44 -11.560894 2.549577
BFGS: 14 12:02:44 -11.596952 2.855670
BFGS: 15 12:02:44 -11.633840 3.147591
BFGS: 16 12:02:44 -11.672467 3.427643
BFGS: 17 12:02:44 -11.714926 3.687906
BFGS: 18 12:02:44 -11.763077 3.921309
BFGS: 19 12:02:44 -11.817405 4.115185
BFGS: 20 12:02:44 -11.873893 4.211120
BFGS: 21 12:02:44 -11.925125 4.149263
BFGS: 22 12:02:44 -11.964609 3.800537
BFGS: 23 12:02:44 -12.013573 3.312829
BFGS: 24 12:02:44 -12.189069 3.202552
BFGS: 25 12:02:44 -12.558682 3.206482
BFGS: 26 12:02:44 -12.862256 3.139931
BFGS: 27 12:02:44 -13.155663 3.005281
BFGS: 28 12:02:44 -13.438244 2.790652
BFGS: 29 12:02:44 -13.701598 2.474038
BFGS: 30 12:02:44 -13.933819 2.034155
BFGS: 31 12:02:44 -14.120082 1.445723
BFGS: 32 12:02:44 -14.243749 1.069541
BFGS: 33 12:02:44 -14.279510 0.516228
BFGS: 34 12:02:44 -14.283848 0.338491
BFGS: 35 12:02:44 -14.284993 0.051631
BFGS: 36 12:02:44 -14.285082 0.017713
BFGS: 37 12:02:44 -14.285097 0.002118
BFGS: 38 12:02:44 -14.285097 0.000055
BFGS: 39 12:02:44 -14.285097 0.000002
BFGS: 40 12:02:44 -14.285097 0.000000
BFGS: 41 12:02:44 -14.285097 0.000000
Minimization converged after 41 steps.
Maximum force component: 3.480287581833931e-11 eV/Angstrom
Maximum stress component: 6.806903845617755e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['O', 'O', 'Zn', 'Zn']
basis = [[0.33333333 0.66666667 0.9412 ]
[0.66666666 0.33333334 0.4412 ]
[0.33333333 0.66666667 0.4412 ]
[0.66666666 0.33333334 0.9412 ]]
cellpar = Cell([[3.1575081050450446, 8.576387549477184e-18, -5.467049387498938e-36], [-1.5787540525225223, 2.7344822316242734, -7.422821533940945e-36], [-8.947296412060883e-35, 1.9060569577712392e-35, 3.66765423324695]])
forces = [[-2.07569558e-31 3.59521021e-31 -3.48028758e-11]
[-2.07569558e-31 3.59521021e-31 -3.48028758e-11]
[ 2.49083470e-30 -1.43808409e-30 3.48020672e-11]
[-4.56653029e-30 2.15712613e-30 3.48020672e-11]]
stress = [ 1.60439320e-12 1.60439320e-12 -6.80690385e-12 -7.68133994e-35
-1.33044710e-34 9.72345874e-29]
energy per atom = -3.5712742219888094
===============================================
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.