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|
&control
calculation = 'scf'
prefix = 'diam'
restart_mode = 'from_scratch'
pseudo_dir = '/group2/jmlim/program/qe-dev-dvscf/pseudo/'
outdir = '/group2/jmlim/program/qe-dev-dvscf/tempdir/'
tprnfor = .true.
tstress = .true.
/
&system
ibrav = 2
celldm(1) = 6.64
nat = 2
ntyp = 1
ecutwfc = 60
occupations = 'fixed'
/
&electrons
diagonalization = 'david'
mixing_beta = 0.7
conv_thr = 1.0d-12
/
ATOMIC_SPECIES
C 12.01078 C.UPF
ATOMIC_POSITIONS alat
C 0.00 0.00 0.00
C 0.25 0.25 0.25
K_POINTS automatic
6 6 6 0 0 0
|
