You should use 'tetrahedra-opt' in order to compute the PDOS using tetrahedra
Paolo On Mon, Apr 10, 2017 at 5:12 PM, balabi <[email protected]> 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 > [email protected] > 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
