element(s):
['N']
AFLOW prototype label:
A_tP4_136_f
Parameter names:
['a', 'c/a', 'x1']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['4.2482', '1.3389436', '0.092623864']
model name:
MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002
==== Building ASE atoms object with: ====
representative atom symbols = ['N']
representative atom coordinates = [[0.09262386 0.09262386 0. ]]
spacegroup = 136
cell = [[4.2482, 0, 0], [0, 4.2482, 0], [0, 0, 5.6881]]
=========================================
Step Time Energy fmax
BFGS: 0 22:19:54 -18.578516 3.983602
BFGS: 1 22:19:55 -15.693851 39.790592
BFGS: 2 22:19:55 -18.652180 1.663518
BFGS: 3 22:19:55 -18.682659 0.778470
BFGS: 4 22:19:55 -18.765092 1.423474
BFGS: 5 22:19:55 -18.826312 2.771955
BFGS: 6 22:19:55 -18.883540 3.520768
BFGS: 7 22:19:55 -18.940518 3.855742
BFGS: 8 22:19:56 -18.997100 3.896035
BFGS: 9 22:19:56 -19.051951 3.732906
BFGS: 10 22:19:56 -19.103523 3.446707
BFGS: 11 22:19:56 -19.150649 3.106053
BFGS: 12 22:19:56 -19.192815 2.761418
BFGS: 13 22:19:56 -19.230089 2.443020
BFGS: 14 22:19:56 -19.262884 2.163937
BFGS: 15 22:19:56 -19.291732 1.925908
BFGS: 16 22:19:56 -19.317161 1.724744
BFGS: 17 22:19:56 -19.339633 1.554152
BFGS: 18 22:19:57 -19.359540 1.407973
BFGS: 19 22:19:57 -19.377209 1.281027
BFGS: 20 22:19:57 -19.392943 1.170341
BFGS: 21 22:19:57 -19.407021 1.078160
BFGS: 22 22:19:57 -19.419709 1.004733
BFGS: 23 22:19:57 -19.431241 0.946937
BFGS: 24 22:19:57 -19.441807 0.900226
BFGS: 25 22:19:57 -19.451542 0.859931
BFGS: 26 22:19:57 -19.460535 0.821786
BFGS: 27 22:19:58 -19.468836 0.782171
BFGS: 28 22:19:58 -19.476462 0.738330
BFGS: 29 22:19:58 -19.484853 0.634691
BFGS: 30 22:19:58 -19.511904 0.268932
BFGS: 31 22:19:58 -19.514015 0.635260
BFGS: 32 22:19:58 -19.514466 0.421645
BFGS: 33 22:19:58 -19.514804 0.011695
BFGS: 34 22:19:58 -19.514816 0.007308
BFGS: 35 22:19:58 -19.515186 0.276601
BFGS: 36 22:19:59 -19.515464 0.423100
BFGS: 37 22:19:59 -19.515856 0.442678
BFGS: 38 22:19:59 -19.516366 0.349570
BFGS: 39 22:19:59 -19.516810 0.251035
BFGS: 40 22:19:59 -19.517135 0.229896
BFGS: 41 22:19:59 -19.517457 0.160468
BFGS: 42 22:19:59 -19.517735 0.204810
BFGS: 43 22:19:59 -19.518736 0.019189
BFGS: 44 22:19:59 -19.519656 0.467262
BFGS: 45 22:20:00 -19.519841 0.316693
BFGS: 46 22:20:00 -19.520000 0.002491
BFGS: 47 22:20:00 -19.520000 0.000013
BFGS: 48 22:20:00 -19.520000 0.000000
Minimization converged after 48 steps.
Maximum force component: 4.303044587317117e-10 eV/Angstrom
Maximum stress component: 2.730577441595718e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N']
basis = [[6.16736939e-02 6.16736939e-02 0.00000000e+00]
[9.38326306e-01 9.38326306e-01 2.99901158e-33]
[4.38326306e-01 5.61673694e-01 5.00000000e-01]
[5.61673694e-01 4.38326306e-01 5.00000000e-01]]
cellpar = Cell([[6.30590936448051, 2.044630410036507e-35, 2.2381276736369315e-31], [-4.906918828750796e-35, 6.30590936448051, 3.6580788296014685e-17], [-7.94556501712062e-32, 5.2693736675583776e-17, 6.165007027208836]])
forces = [[-4.30304459e-10 -4.30304459e-10 -2.49621036e-27]
[ 4.30304459e-10 4.30304459e-10 2.49621036e-27]
[ 4.30304459e-10 -4.30304459e-10 -2.49621036e-27]
[-4.30304459e-10 4.30304459e-10 2.49621036e-27]]
stress = [ 2.73057744e-12 2.73057744e-12 7.27787824e-45 -1.38573231e-28
3.51921425e-44 2.07521501e-60]
energy per atom = -4.88000000000002
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0