element(s):
['S', '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:
['3.7956', '1.6385552', '0.37424139', '0.99975861']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['S', 'Zn']
representative atom coordinates = [[0.33333333 0.66666667 0.37424139]
[0.33333333 0.66666667 0.99975861]]
spacegroup = 186
cell = [[3.7956, 0, 0], [-1.8978, 3.2870860226042, 0], [0, 0, 6.2193]]
=========================================
Step Time Energy fmax
BFGS: 0 11:27:24 -11.626148 3.301281
BFGS: 1 11:27:24 -12.064724 3.150143
BFGS: 2 11:27:24 -12.499908 2.899622
BFGS: 3 11:27:24 -12.889231 2.519497
BFGS: 4 11:27:24 -13.210318 1.984561
BFGS: 5 11:27:24 -13.438517 1.263338
BFGS: 6 11:27:24 -13.543433 0.315287
BFGS: 7 11:27:24 -13.546944 0.097175
BFGS: 8 11:27:24 -13.547323 0.099056
BFGS: 9 11:27:24 -13.549394 0.256143
BFGS: 10 11:27:24 -13.562810 1.011007
BFGS: 11 11:27:24 -13.572460 1.669079
BFGS: 12 11:27:24 -13.576776 2.132703
BFGS: 13 11:27:24 -13.578328 2.341027
BFGS: 14 11:27:24 -13.579635 2.646484
BFGS: 15 11:27:24 -13.580333 2.716681
BFGS: 16 11:27:24 -13.585523 3.468769
BFGS: 17 11:27:25 -13.594026 3.587027
BFGS: 18 11:27:25 -13.672042 4.732800
BFGS: 19 11:27:25 -13.746333 5.533399
BFGS: 20 11:27:25 -13.910532 6.280307
BFGS: 21 11:27:25 -14.144762 6.932544
BFGS: 22 11:27:25 -14.446617 7.491236
BFGS: 23 11:27:25 -14.807170 7.905002
BFGS: 24 11:27:25 -15.200238 8.033982
BFGS: 25 11:27:25 -15.645822 7.543981
BFGS: 26 11:27:25 -15.936444 6.563692
BFGS: 27 11:27:25 -16.058730 4.920656
BFGS: 28 11:27:25 -16.090426 5.940771
BFGS: 29 11:27:25 -16.432317 5.839570
BFGS: 30 11:27:25 -16.762915 5.051911
BFGS: 31 11:27:25 -17.241645 5.181934
BFGS: 32 11:27:25 -17.658822 4.562934
BFGS: 33 11:27:25 -17.997020 3.155408
BFGS: 34 11:27:25 -18.168138 0.475733
BFGS: 35 11:27:25 -18.171975 0.251635
BFGS: 36 11:27:25 -18.172583 0.016401
BFGS: 37 11:27:25 -18.172586 0.004701
BFGS: 38 11:27:25 -18.172587 0.001108
BFGS: 39 11:27:25 -18.172587 0.000167
BFGS: 40 11:27:25 -18.172587 0.000002
BFGS: 41 11:27:25 -18.172587 0.000000
BFGS: 42 11:27:25 -18.172587 0.000000
Minimization converged after 42 steps.
Maximum force component: 8.143680027183012e-09 eV/Angstrom
Maximum stress component: 4.599358237252395e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['S', 'S', 'Zn', 'Zn']
basis = [[0.33333333 0.66666667 0.437 ]
[0.66666666 0.33333334 0.937 ]
[0.33333333 0.66666667 0.937 ]
[0.66666666 0.33333334 0.437 ]]
cellpar = Cell([[3.706788962931289, 3.610252517051539e-17, -4.806397958715595e-36], [-1.8533944814656444, 3.210173408366267, 1.3881865965680087e-36], [-1.506683066531056e-35, 9.483089869936129e-36, 4.299205357480879]])
forces = [[ 2.35301963e-30 -6.99042479e-31 -8.14368002e-09]
[-2.33398225e-30 6.66068777e-31 -8.14368002e-09]
[-2.01034687e-30 1.05515846e-31 8.14368003e-09]
[ 3.50287712e-31 -6.06716114e-31 8.14368003e-09]]
stress = [ 3.24771214e-10 3.24771214e-10 4.59935824e-10 8.48284492e-45
4.87088107e-45 -6.15824368e-26]
energy per atom = -4.543146714912506
===============================================
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.