[Wien] Bandstructure not matching DOS
Moises Iglesias Gonzalez
famoises at usc.es
Mon Jul 7 11:25:51 CEST 2003
Dear WIEN users and developers:
We are currently developing some LDA+U calculations on a semiconductor
using WIEN2k_03. After convergence with RKm=7 and 60 points (IBZ), we
tried to calculate DOS and bandstructures. DOS curves look fine
(semiconductor) but when doing bandstructure, we find conducting
behaviour.
We have checked the digest and this question was answered some months ago.
This answer had to do with improvement of the basis set but this does not
seem to work for us. Do we have to improve it even more?
The procedure we followed to calculate bandstructure after the scf-cycle
was:
x lapw1 -up -orb
x lapw1 -dn -orb
is this correct?
Any other suggestions are welcome. Thanks in advance.
Regards.
M. Iglesias
--
Moises Iglesias (Ph.D. Student) Electromagnetism-Applied Physics
34-981-563100 Ext: 14020 15706 Santiago de Compostela-A Corunha (Spain)
****** famoises at usc.es --- http://faelec9b.usc.es/moises ******
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