[Pw_forum] about PbSe (rel-pz-nc.UPF) Pseudopotential from PSlibrary
jinzhhhh at 163.com
Fri Jan 18 19:56:09 CET 2013
Hi QE users,
I am trying to do some calculations for bulk PbSe, which is simple rocksalt structure with 2 atoms in the unit cell.
The pseudo I am using are as follows:
However, these PP can not generate the correct phonon dispersion and the TO-LO splitting at Gamma point is also
considerably underestimated. Experimental data is around 85cm-1, while I am getting 12cm-1.
I understand that this may due to the effect Spin-Orbital Coupling is not included in the calculation, since I am using non-relativistic PPs.
Recently published papers have mentioned that they are using "Pb.rel-pz-nc.UPF" and "Se.rel-pz-nc.UPF" files
from PSlibrary for bulk PbSe phonon calculations.
However, I checked the PSlibrary0.2.5 patch and could not find "Pb.rel-pz-nc.UPF" and "Se.rel-pz-nc.UPF" files.
I am wondering whether any of you happen to have those PP files, if so could you please send them to me?
Any suggestion on how to improve the phonon dispersion is also appreciated!
My input files:
calculation = 'scf',
wf_collect = .true.,
tstress = .true.
tprnfor = .true.
forc_conv_thr = 1.0D-3,
etot_conv_thr = 1.0D-4,
pseudo_dir = 'xxx',
ibrav=2, celldm(1) =11.4236, nat=2, ntyp= 2,
! occupations='smearing', smearing='mp', degauss=0.01,
mixing_mode = 'plain',
mixing_beta = 0.5,
conv_thr = 1.0d-8,
Pb 207.2 Pb.pz-dn-rrkjus_psl.0.2.2.UPF
Se 78.96 Se.pz-n-rrkjus_psl.0.2.UPF
Pb 0.000000000 0.000000000 0.000000000
Se 0.500000000 0.500000000 0.500000000
10 10 10 0 0 0
phonons of PbSe_bulk
nq1=6, nq2=6, nq3=6,
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