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&CONTROL
calculation = 'scf'
restart_mode = 'from_scratch',
pseudo_dir = '/marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/',
outdir='/marconi_scratch/userexternal/pumari00/tmp/'
prefix = 'ag',
/
&SYSTEM
ibrav= 2,
celldm(1) = 7.85,
nat = 1,
ntyp= 1,
ecutwfc = 50.0,
occupations = 'smearing',
degauss = 0.02,
smearing = 'marzari-vanderbilt',
/
&ELECTRONS
conv_thr = 1D-12,
mixing_beta = 0.3,
/
ATOMIC_SPECIES
Ag 196.96657 Ag_ONCV_PBE-1.0.upf
ATOMIC_POSITIONS alat
Ag 0.00 0.00 0.00
K_POINTS automatic
12 12 12 0 0 0
|
