[Pw_forum] Why projwfc.x gives all zero pdos result while kpdos is OK?

[Paolo Giannozzi]

You should use 'tetrahedra-opt' in order to compute the PDOS using tetrahedra

Paolo

On Mon, Apr 10, 2017 at 5:12 PM, balabi <balabi at qq.com> wrote:
> Hello, everyone!
>     I am learning QE (version 6.1) now and experimenting spin-orbit coupling
> calculation. When I am doing noncolinear spin-orbit coupling for Pt crystal,
> I found the output of projwfc.x for pdos is all zero, while kpdos is ok.
> What is wrong? A bug?
> -------------------------------
> Here is my scf input files
>
> &CONTROL
> prefix='Pt_SOC_2',
> calculation='scf',
> restart_mode='from_scratch',
> wf_collect=.true.,
> verbosity='high',
> outdir='/quantum_espresso/qe_tmpdir',
> pseudo_dir='HPC-nj/quantum_espresso/pseudo',
> /
> &SYSTEM
> ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
> ecutwfc = 40 ,ecutrho = 433 ,
> occupations='smearing', smearing='methfessel-paxton', degauss=0.02,
> noncolin=.true.,lspinorb=.true.,starting_magnetization=0.
> /
> &ELECTRONS
> conv_thr = 1.0d-10,  !default 1d-6
> /
> ATOMIC_SPECIES
> Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
> ATOMIC_POSITIONS
> Pt  0.0000000   0.00000000   0.0
> K_POINTS automatic
> 8 8 8 1 1 1
>
> here is my nscf file
>
> &CONTROL
> prefix='Pt_SOC_2',
> calculation='nscf',
> restart_mode='from_scratch',
> wf_collect=.true.,
> verbosity='high',
> outdir='/quantum_espresso/qe_tmpdir',
> pseudo_dir='HPC-nj/quantum_espresso/pseudo',
> /
> &SYSTEM
> ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
> ecutwfc = 40 ,ecutrho = 433 ,
> occupations='tetrahedra',
> noncolin=.true.,lspinorb=.true.,starting_magnetization=0.
> /
> &ELECTRONS
> conv_thr = 1.0d-10,  !default 1d-6
> /
> ATOMIC_SPECIES
> Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
> ATOMIC_POSITIONS
> Pt  0.0000000   0.00000000   0.0
> K_POINTS automatic
> 16 16 16 0 0 0
>
> and finally pdos.in
>
> &projwfc
> outdir='quantum_espresso/qe_tmpdir',
> prefix='Pt_SOC_2',
> Emin=6,
> Emax=30,
> /
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222