&CONTROL calculation='scf', ! vc-relax | relax
restart_mode='from_scratch', ! normal used
prefix='GeSe', ! prepended to input/output filenames
pseudo_dir='./pseudo', ! directory containing pseudopotential files
outdir='./tmp', ! input, temporary, output files are found in this directory
verbosity = 'high'
etot_conv_thr=1d-8,
forc_conv_thr=1d-7, ! forces convergence threshold 1d-03
/
&SYSTEM
ibrav = 8,
celldm(1)=7.3608740367,
celldm(2)=1.03534884473,
celldm(3)=3.85088641474,
nat=4, ! number of atoms in the unit cell
ntyp=2, ! number of types of atoms in the unit cell
ecutwfc=105.0, ! kinetic energy cutoff (Ry) for wavefunctions
ecutrho=1400.0, ! kinetic energy cutoff (Ry) for wavefunctions
occupations = 'fixed',
！nr1=90
！nr2=90
！nr3=360
/
&ELECTRONS
mixing_mode='local-TF',
mixing_beta=0.3, ! mixing factor for self-consistency
mixing_ndim=9, ! number of iterations used in mixing scheme
conv_thr=1d-8, ! Convergence threshold for selfconsistency 1d-6
/
ATOMIC_SPECIES
Ge 72.64 Ge.upf
Se 78.96 Se.upf
ATOMIC_POSITIONS (crystal)
Ge 0.7500000000 0.5855949769 0.4915201429
Ge 0.2500000000 0.0855950388 0.3362461794
Se 0.7500000000 0.5233050831 0.3271556427
Se 0.2500000000 1.0233048332 0.5006114390
K_POINTS automatic
20 20 1 0 0 0