Skip to content
Snippets Groups Projects
Commit 13a06df9 authored by dk2u09's avatar dk2u09
Browse files

Added template for CuN

parent 87c8679d
No related branches found
No related tags found
No related merge requests found
&control
calculation='vc-relax'
restart_mode='from_scratch',
pseudo_dir = '/potentials',
outdir='/tmp'
prefix='cu'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 2, celldm(1) =6.73, nat= 1, ntyp= 1,
ecutwfc = 25.0, ecutrho = 300.0
occupations='smearing', smearing='gaussian', degauss=0.02
/
&electrons
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
&ions
ion_dynamics = 'bfgs'
/
&cell
ion_dynamics = 'bfgs'
/
ATOMIC_SPECIES
Cu 63.55 Cu.pbe-dn-kjpaw_psl.0.2.UPF
N 14.00 N.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS
N 0.0 0.0 0.0
Cu 0.5 0.0 0.0
K_POINTS (automatic)
8 8 8 0 0 0
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment