element(s):
['N']
AFLOW prototype label:
A_oP2_51_e
Parameter names:
['a', 'b/a', 'c/a', 'z1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['7.3041', '0.4598787', '0.18035076', '0.73032605']
model name:
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002
==== Building ASE atoms object with: ====
representative atom symbols = ['N']
representative atom coordinates = [[0.25 0. 0.73032605]]
spacegroup = 51
cell = [[7.3041, 0, 0], [0, 3.359, 0], [0, 0, 1.3173]]
=========================================
Step Time Energy fmax
BFGS: 0 17:13:01 0.194202 3.357252
BFGS: 1 17:13:01 0.058134 2.987309
BFGS: 2 17:13:01 -0.072559 1.822226
BFGS: 3 17:13:01 -0.155827 1.533523
BFGS: 4 17:13:01 -0.219292 1.286554
BFGS: 5 17:13:01 -0.276533 1.077119
BFGS: 6 17:13:01 -0.327404 0.900524
BFGS: 7 17:13:01 -0.371284 0.752062
BFGS: 8 17:13:01 -0.408295 0.627494
BFGS: 9 17:13:01 -0.439090 0.523127
BFGS: 10 17:13:01 -0.464538 0.435789
BFGS: 11 17:13:01 -0.485509 0.362775
BFGS: 12 17:13:01 -0.502786 0.301794
BFGS: 13 17:13:01 -0.517031 0.250904
BFGS: 14 17:13:02 -0.528792 0.208470
BFGS: 15 17:13:02 -0.538515 0.173112
BFGS: 16 17:13:02 -0.546562 0.143671
BFGS: 17 17:13:02 -0.553230 0.119174
BFGS: 18 17:13:02 -0.558758 0.098803
BFGS: 19 17:13:02 -0.563345 0.081874
BFGS: 20 17:13:02 -0.575340 0.685795
BFGS: 21 17:13:02 -0.584993 0.012503
BFGS: 22 17:13:02 -0.584996 0.012485
BFGS: 23 17:13:02 -0.585095 0.059371
BFGS: 24 17:13:02 -0.585167 0.082855
BFGS: 25 17:13:02 -0.585388 0.111877
BFGS: 26 17:13:02 -0.585658 0.111438
BFGS: 27 17:13:02 -0.585896 0.096972
BFGS: 28 17:13:02 -0.586094 0.079480
BFGS: 29 17:13:02 -0.586249 0.062947
BFGS: 30 17:13:02 -0.586365 0.048759
BFGS: 31 17:13:02 -0.586452 0.037191
BFGS: 32 17:13:02 -0.586515 0.028051
BFGS: 33 17:13:02 -0.586562 0.020977
BFGS: 34 17:13:02 -0.586595 0.015583
BFGS: 35 17:13:02 -0.586619 0.011504
BFGS: 36 17:13:02 -0.586677 0.000149
BFGS: 37 17:13:02 -0.586677 0.000053
BFGS: 38 17:13:02 -0.586677 0.000000
Minimization converged after 38 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8702824782558357e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N']
basis = [[2.50000000e-01 0.00000000e+00 7.51765918e-01]
[7.50000000e-01 1.06969986e-34 2.48234082e-01]]
cellpar = Cell([[9.92812626000404, 1.440151949363673e-34, 0.0], [-8.491129712075134e-35, 5.463681389736162, 0.0], [0.0, 0.0, 1.284352211080319]])
forces = [[0. 0. 0.]
[0. 0. 0.]]
stress = [-2.71753333e-31 -3.78896880e-99 -1.87028248e-11 0.00000000e+00
0.00000000e+00 -4.22332973e-66]
energy per atom = -0.2933383140299904
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Prototype label changed during relaxation: test template prototype is A_oP2_51_e, while relaxed is A_oC2_65_a. Skipping parameter set 0.
No parameter sets in this group successfully added a property instance. Skipping this group.