element(s):
['H', 'Ni']
AFLOW prototype label:
AB2_mC6_8_a_2a
Parameter names:
['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.5055', '0.576451', '0.93945178', '91.6647', '0.99732524', '0.028552073', '0.66672245', '0.68680766', '0.33551475', '0.20064027']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['H', 'Ni', 'Ni']
representative atom coordinates = [[0.00267476 0. 0.97144793]
[0.33327755 0. 0.31319234]
[0.66448525 0. 0.79935973]]
spacegroup = 8
cell = [[4.5055, 0, 0], [0, 2.5972, 0], [-0.12296166379751, 0, 4.2309135797409]]
=========================================
Step Time Energy fmax
BFGS: 0 14:21:22 -83.733820 16.163039
BFGS: 1 14:21:22 -86.719562 15.832596
BFGS: 2 14:21:22 -89.191029 15.250785
BFGS: 3 14:21:22 -91.457910 14.554464
BFGS: 4 14:21:23 -93.587395 13.713199
BFGS: 5 14:21:23 -95.606602 12.750565
BFGS: 6 14:21:23 -97.502329 11.623656
BFGS: 7 14:21:23 -99.244890 10.307361
BFGS: 8 14:21:24 -100.787786 8.662217
BFGS: 9 14:21:25 -102.088080 6.588935
BFGS: 10 14:21:26 -103.068190 3.967144
BFGS: 11 14:21:26 -103.597231 1.104274
BFGS: 12 14:21:27 -103.651702 0.826358
BFGS: 13 14:21:27 -103.658557 0.600107
BFGS: 14 14:21:28 -103.662085 0.547565
BFGS: 15 14:21:29 -103.664227 0.264210
BFGS: 16 14:21:29 -103.664919 0.060005
BFGS: 17 14:21:30 -103.664963 0.016295
BFGS: 18 14:21:30 -103.664974 0.005549
BFGS: 19 14:21:31 -103.664975 0.003078
BFGS: 20 14:21:31 -103.664975 0.001106
BFGS: 21 14:21:32 -103.664975 0.000558
BFGS: 22 14:21:32 -103.664975 0.000210
BFGS: 23 14:21:33 -103.664975 0.000090
BFGS: 24 14:21:34 -103.664975 0.000024
BFGS: 25 14:21:34 -103.664975 0.000004
BFGS: 26 14:21:34 -103.664975 0.000001
BFGS: 27 14:21:35 -103.664975 0.000000
BFGS: 28 14:21:35 -103.664975 0.000000
BFGS: 29 14:21:36 -103.664975 0.000000
BFGS: 30 14:21:37 -103.664975 0.000000
Minimization converged after 30 steps.
Maximum force component: 9.313116909603902e-09 eV/Angstrom
Maximum stress component: 4.0342125123196333e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['H', 'H', 'Ni', 'Ni', 'Ni', 'Ni']
basis = [[1.45853374e-04 0.00000000e+00 2.80000000e-02]
[5.00145853e-01 5.00000000e-01 2.80000000e-02]
[3.33479187e-01 0.00000000e+00 2.73359991e-01]
[8.33479187e-01 5.00000000e-01 2.73359991e-01]
[6.66812520e-01 0.00000000e+00 7.82640009e-01]
[1.66812520e-01 5.00000000e-01 7.82640009e-01]]
cellpar = Cell([[4.092371746084481, 9.809324945431106e-20, 0.0594076998189263], [8.243514778346627e-20, 2.3629808705081867, 2.8559606729725008e-18], [-0.05617104457919532, 4.631460984749677e-18, 3.869410810199005]])
forces = [[-9.31311691e-09 -5.21361209e-28 -3.84250297e-10]
[-9.31311691e-09 -5.21361209e-28 -3.84250297e-10]
[ 4.32117732e-09 3.94485856e-27 3.27171779e-09]
[ 4.32117732e-09 3.94485856e-27 3.27171779e-09]
[ 4.99193258e-09 -3.42349771e-27 -2.88746776e-09]
[ 4.99193258e-09 -3.42349771e-27 -2.88746776e-09]]
stress = [ 2.07991290e-10 3.79138259e-10 -4.03421251e-10 -2.52131114e-30
7.64283169e-11 -2.86847220e-30]
energy per atom = -17.27749585318494
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is AB2_mC6_8_a_2a, while relaxed is AB2_hP3_164_a_d. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.