1. For dos.x, yes you should do a nscf run with a denser k-point grid
than you used for the scf calculation. Do not know pp.x.
2. You should use 'tetrahedra' for the nscf run.
3. if you used 'tetrahedra' for the nscf, you do not need to specify
this in the dos.x calculation. The output dos file will be generated
using the tetrahedron method.
Examples attached.
On 03/04/2016 07:07 AM, Athul M wrote:
Hello everybody at the PW forum,
I am Athul Muralidhar, a student from SRM University,India.I have just
started to learn PWScf and have certain doubts regarding the same.
I am working on a fcc type TiH2 system, I constructed the unit cell
and relaxed the structure.
Took the relaxed co ordinates and set up an scf run. They were running
fine.
Here's where i got stuck, and some of my doubts are:
1.Should i run an nscf run before going for dos.x/pp.x ? (as this is
not the case in VASP)
2.If i run an nscf run, should the 'occupation' be 'tetrahedra' or the
same one as the scf run?
3. If i had used "tetrahedra' in 'occupation' in the nscf run, what
should i do to get a dos and a pdos plot?
Hope you guys can help,
Thanks in advance for you time!
- Athul Muralidhar,
Student,SRM University
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&DOS
outdir='PbS',
prefix='calc',
Emin=5.0,
Emax=15.0,
DeltaE=0.02,
fildos='PbS.dos',
/
&CONTROL
calculation='nscf',
outdir='PbS',
prefix='calc',
pseudo_dir='.',
verbosity='low',
/
&SYSTEM
ibrav=2,
celldm(1)=11.3594091741d0,
nat=2,
ntyp=2,
ecutwfc=40.0d0,
ecutrho=160.0d0,
input_dft='PBE',
occupations='tetrahedra',
/
&ELECTRONS
diagonalization='david',
conv_thr=1d-08,
mixing_mode='plain',
mixing_beta=0.700d0,
/
ATOMIC_SPECIES
Pb 207.200000d0 Pb.UPF
S 32.065000d0 S.UPF
ATOMIC_POSITIONS {alat}
Pb 0.0000000000d0 0.0000000000d0 0.0000000000d0
S 0.5000000000d0 0.5000000000d0 0.5000000000d0
K_POINTS {automatic}
27 27 27 0 0 0
&CONTROL
calculation='scf',
outdir='PbS',
prefix='calc',
pseudo_dir='.',
verbosity='low',
/
&SYSTEM
ibrav=2,
celldm(1)=11.3594091741d0,
nat=2,
ntyp=2,
ecutwfc=40.0d0,
ecutrho=160.0d0,
input_dft='PBE',
occupations='fixed',
nbnd=25,
/
&ELECTRONS
diagonalization='david',
conv_thr=1d-08,
mixing_mode='plain',
mixing_beta=0.700d0,
/
ATOMIC_SPECIES
Pb 207.200000d0 Pb.UPF
S 32.065000d0 S.UPF
ATOMIC_POSITIONS {alat}
Pb 0.0000000000d0 0.0000000000d0 0.0000000000d0
S 0.5000000000d0 0.5000000000d0 0.5000000000d0
K_POINTS {automatic}
9 9 9 0 0 0
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