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:
Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000
==== 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 15:02:34 40.559634 120.135415
BFGS: 1 15:02:35 19.902714 80.498159
BFGS: 2 15:02:35 6.324679 54.642362
BFGS: 3 15:02:35 -0.272337 41.912048
BFGS: 4 15:02:35 -4.616677 33.077212
BFGS: 5 15:02:36 -8.161337 25.125285
BFGS: 6 15:02:36 -10.704065 18.261053
BFGS: 7 15:02:36 -12.446671 12.072246
BFGS: 8 15:02:37 -13.514921 6.202122
BFGS: 9 15:02:37 -13.946556 1.039242
BFGS: 10 15:02:37 -13.973485 0.960992
BFGS: 11 15:02:38 -14.015694 0.752061
BFGS: 12 15:02:38 -14.051287 0.825540
BFGS: 13 15:02:38 -14.083403 0.806137
BFGS: 14 15:02:39 -14.111045 0.719382
BFGS: 15 15:02:39 -14.134141 0.663533
BFGS: 16 15:02:39 -14.160537 0.898555
BFGS: 17 15:02:40 -14.221206 1.247126
BFGS: 18 15:02:40 -14.295537 1.409845
BFGS: 19 15:02:41 -14.373150 1.379368
BFGS: 20 15:02:41 -14.444337 1.175939
BFGS: 21 15:02:41 -14.500822 0.840474
BFGS: 22 15:02:42 -14.538500 0.508361
BFGS: 23 15:02:42 -14.557967 0.203483
BFGS: 24 15:02:43 -14.561609 0.037182
BFGS: 25 15:02:43 -14.561701 0.021478
BFGS: 26 15:02:44 -14.561723 0.013014
BFGS: 27 15:02:44 -14.561736 0.026783
BFGS: 28 15:02:45 -14.561778 0.062419
BFGS: 29 15:02:45 -14.561936 0.157514
BFGS: 30 15:02:45 -14.563685 0.777298
BFGS: 31 15:02:46 -14.581337 0.897847
BFGS: 32 15:02:46 -14.610527 0.903182
BFGS: 33 15:02:46 -14.647408 0.816205
BFGS: 34 15:02:47 -14.687845 0.663606
BFGS: 35 15:02:47 -14.730385 0.466162
BFGS: 36 15:02:47 -14.764226 0.349508
BFGS: 37 15:02:47 -14.789519 0.156008
BFGS: 38 15:02:48 -14.808734 0.292000
BFGS: 39 15:02:48 -14.818867 0.615971
BFGS: 40 15:02:48 -14.824532 0.762929
BFGS: 41 15:02:49 -14.829384 0.723851
BFGS: 42 15:02:49 -14.833070 0.359645
BFGS: 43 15:02:49 -14.834337 0.028392
BFGS: 44 15:02:50 -14.834371 0.003564
BFGS: 45 15:02:50 -14.834373 0.000685
BFGS: 46 15:02:50 -14.834373 0.000047
BFGS: 47 15:02:50 -14.834373 0.000002
BFGS: 48 15:02:51 -14.834373 0.000000
BFGS: 49 15:02:51 -14.834373 0.000000
Minimization converged after 49 steps.
Maximum force component: 1.2044826133255893e-09 eV/Angstrom
Maximum stress component: 2.4033676640010732e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['N', 'N', 'N', 'N']
basis = [[1.21806894e-01 1.21806894e-01 9.49189798e-33]
[8.78193106e-01 8.78193106e-01 0.00000000e+00]
[3.78193106e-01 6.21806894e-01 5.00000000e-01]
[6.21806894e-01 3.78193106e-01 5.00000000e-01]]
cellpar = Cell([[5.121242326808493, 5.137060249234362e-34, -2.862148748311213e-33], [4.247585744955942e-34, 5.121242326808494, 8.027984600195453e-17], [2.5697195305255647e-32, 8.549346024096605e-17, 3.8957282321704776]])
forces = [[-1.20448261e-09 -1.20448261e-09 -1.88812934e-26]
[ 1.20448261e-09 1.20448261e-09 1.88812964e-26]
[ 1.20448261e-09 -1.20448261e-09 -1.88812934e-26]
[-1.20448261e-09 1.20448261e-09 1.88812904e-26]]
stress = [ 2.40336766e-11 2.40336766e-11 1.88271026e-12 6.80243272e-28
-1.51345796e-43 -1.12408129e-59]
energy per atom = -3.7085932690137393
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0