&CONTROL
calculation = 'vc-relax'
restart_mode = 'restart'
outdir =
'/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/'
wfcdir =
'/home/hosein/Documents/qe/home-asal2/battrey/li-battrey/cr2n/supercell/c1-4/vc-relax/topcr2/'
pseudo_dir = '/home/hosein/Documents/psudo/'
prefix = 'cr2nli-supercell-2-2-topcr2-vc-relax'
disk_io = 'high'
verbosity = 'high'
tprnfor = .true.
/
&SYSTEM
ibrav = 14
A = 5.38
B = 5.38
C = 20
cosAB = 0.5
cosAC = 0
cosBC = 0
nat = 13
ntyp = 3
ecutwfc = 45
ecutrho = 450
occupations = 'smearing'
degauss = 0.02
smearing = 'gaussian'
/
&ELECTRONS
electron_maxstep = 200
conv_thr = 1.D-6
mixing_beta = 0.5
/
&IONS
/
&CELL
cell_dynamics = 'bfgs'
cell_dofree = '2Dxy'
/
ATOMIC_SPECIES
Cr 51.99600 Cr.pbe-spn-kjpaw_psl.1.0.0.UPF
N 14.00700 N.pbe-n-kjpaw_psl.1.0.0.UPF
Li 6.94100 Li.pbe-s-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Cr 0.166665676 0.333332838 0.558740792
Cr 0.166665676 0.833332838 0.558740792
Cr 0.666665676 0.333332838 0.558740792
Cr 0.666665676 0.833332838 0.558740792
Cr 0.333334324 0.166667164 0.441259196
Cr 0.333334324 0.666667164 0.441259196
Cr 0.833334324 0.166667164 0.441259196
Cr 0.833334324 0.666667164 0.441259196
N 0.000000000 0.000000000 0.500000000
N 0.000000000 0.500000000 0.500000000
N 0.500000000 0.000000000 0.500000000
N 0.500000000 0.500000000 0.500000000
Li 0.333334324 0.666667164 0.641259000
K_POINTS automatic
10 10 1 1 1 1
Hello friends, please check the input file and correct me because after
calculating the Wyckoffs, they have undergone drastic and surprising changes.
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