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nscf.in
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&CONTROL
calculation = 'nscf'
etot_conv_thr = 1.2000000000d-04
forc_conv_thr = 1.0000000000d-04
outdir = '/mnt/home/landerson1/ceph/projects/wannier/co2/wannier/out'
prefix = 'CO2'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&SYSTEM
degauss = 1.4699723600d-02
ecutrho = 4.0000000000d+02
ecutwfc = 68
ibrav = 0
nat = 12
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
nbnd = 48
nosym = .true.
/
&ELECTRONS
diagonalization = 'david'
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
C 12.0107 C.pbesol-n-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbesol-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {crystal}
C 0.0000000000 0.0000000000 0.0000000000
C 0.5000000000 0.0000000000 0.5000000000
C 0.5000000000 0.5000000000 0.0000000000
C 0.0000000000 0.5000000000 0.5000000000
O 0.1225369800 0.1225369800 0.1225369800
O 0.8774630200 0.8774630200 0.8774630200
O 0.3774630200 0.8774630200 0.6225369800
O 0.6225369800 0.1225369800 0.3774630200
O 0.6225369800 0.3774630200 0.8774630200
O 0.3774630200 0.6225369800 0.1225369800
O 0.8774630200 0.6225369800 0.3774630200
O 0.1225369800 0.3774630200 0.6225369800
CELL_PARAMETERS angstrom
5.4970732800 0.0000000000 0.0000000000
0.0000000000 5.4970732800 0.0000000000
0.0000000000 0.0000000000 5.4970732800
K_POINTS crystal
64
0.00000000 0.00000000 0.00000000 1.562500e-02
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0.00000000 0.00000000 0.50000000 1.562500e-02
0.00000000 0.00000000 0.75000000 1.562500e-02
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0.00000000 0.25000000 0.50000000 1.562500e-02
0.00000000 0.25000000 0.75000000 1.562500e-02
0.00000000 0.50000000 0.00000000 1.562500e-02
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