/usr/share/doc/quantum-espresso/examples/vdwDF_example/reference_G/graphite.scf.in is in quantum-espresso-data 5.0-1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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calculation = 'vc-relax'
restart_mode='from_scratch',
prefix='graphite',
tstress = .true.
tprnfor = .true.
pseudo_dir = '/u/cm/degironc/QE/espresso/pseudo',
outdir='/u/cm/degironc/tmp'
forc_conv_thr = 1.0D-3
/
&system
ibrav = 4
celldm(1) = 4.6411700000
celldm(3) = 2.7264000000
nat = 4
ntyp = 1
occupations = 'fixed'
smearing = 'methfessel-paxton'
degauss = 0.02
ecutwfc = 30.0
ecutrho = 180.0
input_dft = 'vdW-DF'
/
&electrons
conv_thr = 1.0d-8
/
&ions
/
&cell
press_conv_thr = 0.5D0
press = 0.D0
cell_dynamics = 'bfgs'
cell_dofree = 'z'
/
ATOMIC_SPECIES
C 12.00 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS {alat}
C 0.0000000000 0.0000000000 0.0000000000
C 0.0000000000 0.5773502692 0.0000000000
C 0.0000000000 0.0000000000 1.3632000000
C 0.5000000000 0.2886751346 1.3632000000
K_POINTS automatic
4 4 4 1 1 1
|