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&control
calculation='scf',
restart_mode='from_scratch',
prefix='graphite'
pseudo_dir = '/scratch/marsamos/qe-github/q-e/pseudo',
outdir='/scratch/marsamos/qe-github/q-e/tempdir'
/
&system
ibrav = 0,
celldm(1) =4.66,
nat= 4,
ntyp= 1,
vdw_corr = 'dft-d',
ecutwfc = 37
ecutrho = 318
/
&electrons
conv_thr =1.0d-8
/
&ions
/
CELL_PARAMETERS alat
1.0 0.0 0.0
-0.5 0.8660254037844386 0.0
0.0 0.0 3.60
ATOMIC_SPECIES
C 12.011 C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS crystal
C 0.00000 1.00000 0.75000
C 0.66667 0.33333 0.75000
C 0.00000 1.00000 0.25000
C 0.33333 0.66667 0.25000
K_POINTS AUTOMATIC
3 3 3 1 1 1
|
