element(s):
['N', 'U']
AFLOW prototype label:
A2B_cF12_225_c_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['5.328']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['N', 'U']
representative atom coordinates = [[0.25 0.25 0.25]
[0. 0. 0. ]]
spacegroup = 225
cell = [[5.328, 0, 0], [0, 5.328, 0], [0, 0, 5.328]]
=========================================
Step Time Energy fmax
BFGS: 0 11:49:35 13.859881 89.214039
BFGS: 1 11:49:35 0.977906 82.547656
BFGS: 2 11:49:35 -10.925618 76.236825
BFGS: 3 11:49:35 -21.913693 70.337091
BFGS: 4 11:49:35 -32.045974 64.821973
BFGS: 5 11:49:35 -41.378277 59.666744
BFGS: 6 11:49:35 -49.962834 54.848309
BFGS: 7 11:49:35 -57.849002 50.361806
BFGS: 8 11:49:35 -65.084059 46.153185
BFGS: 9 11:49:35 -71.708768 42.220802
BFGS: 10 11:49:35 -77.763229 38.547048
BFGS: 11 11:49:35 -83.284989 35.115460
BFGS: 12 11:49:35 -88.309204 31.910645
BFGS: 13 11:49:35 -92.868799 28.918205
BFGS: 14 11:49:35 -96.994610 26.124674
BFGS: 15 11:49:35 -100.715516 23.517453
BFGS: 16 11:49:35 -104.058570 21.084754
BFGS: 17 11:49:35 -107.049204 18.820906
BFGS: 18 11:49:35 -109.711773 16.704710
BFGS: 19 11:49:35 -112.067791 14.732010
BFGS: 20 11:49:35 -114.138097 12.893752
BFGS: 21 11:49:35 -115.942214 11.181460
BFGS: 22 11:49:36 -117.501640 9.625076
BFGS: 23 11:49:36 -118.832713 8.140398
BFGS: 24 11:49:36 -119.954411 6.804700
BFGS: 25 11:49:36 -120.877558 5.519603
BFGS: 26 11:49:36 -121.614843 4.325538
BFGS: 27 11:49:36 -122.179484 3.216769
BFGS: 28 11:49:36 -122.583869 2.187916
BFGS: 29 11:49:36 -122.840129 1.239000
BFGS: 30 11:49:36 -122.958834 0.355043
BFGS: 31 11:49:37 -122.970041 0.018739
BFGS: 32 11:49:37 -122.970073 0.000306
BFGS: 33 11:49:37 -122.970073 0.000000
BFGS: 34 11:49:37 -122.970073 0.000000
Minimization converged after 34 steps.
Maximum force component: 1.8844795098281154e-29 eV/Angstrom
Maximum stress component: 2.4274292158477835e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'U', 'U', 'U', 'U']
basis = [[0.25 0.25 0.25]
[0.75 0.75 0.25]
[0.75 0.25 0.75]
[0.25 0.75 0.75]
[0.25 0.25 0.75]
[0.75 0.75 0.75]
[0.25 0.75 0.25]
[0.75 0.25 0.25]
[0. 1. 1. ]
[0. 0.5 0.5 ]
[0.5 1. 0.5 ]
[0.5 0.5 1. ]]
cellpar = Cell([[6.003421776129199, 2.2805427727748357e-32, 4.3959178134043096e-33], [1.4415565725888658e-32, 6.003421776129199, 6.557865607479888e-18], [-6.702060234944773e-33, 6.557865607479898e-18, 6.003421776129199]])
forces = [[-3.94655395e-31 -1.71675097e-29 -1.89927909e-30]
[-3.26823999e-30 1.88324621e-29 -1.01130445e-29]
[-9.86638487e-32 -1.42075942e-29 1.26289726e-29]
[-5.91983092e-31 1.88447951e-29 6.70914171e-30]
[ 3.35457086e-30 -1.71675097e-29 1.04583680e-29]
[-3.97121991e-30 1.69455160e-29 8.09043559e-30]
[-3.15724316e-30 1.45529177e-29 -9.31140072e-30]
[ 4.01438534e-30 -1.55888881e-29 -1.15375038e-29]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-2.42742922e-13 -2.42742922e-13 -2.42742922e-13 1.19581810e-30
1.13999118e-34 -5.17236096e-52]
energy per atom = -10.247506075680347
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0