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?
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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,
/
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