Dear Prof.Blaha: Thank you very much for your kind help.
Always modify the energy parameters of the atom and l, where qtl-bs occur.
I understand. Thank you. (The purpose of my strange procedure was to check
it by changing atom2,l=0's energy parameter 2.5-4Ry..)
And small values like 2.x
Dear Prof.Blaha: Thank you very much for your kind answer to my question
about details.
I must say, about most interested energy range(for me) 0-2Ry from Fermi
level, I could get rid of ghost band by your first advise. But I want to
get rid of as higher range as possible... So please let me
Getting rid of those qtl-B is an iterative process. However, I do not
understand some of your
reactions:
After getting rid of atom2 l=1 ghost band, I got atom1 l=1 ghost band .After
getting rid of atom1 l=1 ghost band, I got atom2 l=0 ghost band. After
getting rid of atom2
l=0 ghost band,
Dear Peter Blaha and Lyudmila Dobysheva:
Thank you very much for your kind answers! I'm interested in XAS
calculation, and want to have no ghost band in 0-3Ry(especially 0-2Ry)
above Fermi energy as much as I can.
So I changed energy parameters of Atom2's L=0 to -1.46 and 1.3, as
Prof.Blaha's
So it seems you could get rid of the ghostband of l=0 character, but a new one
appeared
with l=1 character.
You correctly added a l=1 lo in case.in1, but you have to adapt its energy. A
first
guess would be to increase it from 1.3 Ry to 2.5 Ry (near the energy, where
your ghostband
appears).
Dear WIEN2k-users,
I'm a beginner of ab-initio calculation.
I calculated MgO's DOS by WIEN2k_11.1, and DOS's graph looks well for me,
but I wonder whether my calculation works well.
Because I found message as below in scf2 file (below).
--
QTL-B VALUE .EQ. 84.31874 in Band of
Hi,
Yes, you have got a ghostband at 2.1 Ry, which is way above the occupied
states.
Therefore you did not get any warnings during scf (only occupied states are
needed)
and the scf cycle is fine.
Only the DOS at energies above 2 Ry will be affected and may be wrong (not very
accurate).
You
13.03.2013 07:00, Sanae Fujita writes:
I'm a beginner of ab-initio calculation.
This is a nice example for many other beginners how to work with a
problem: excellent preliminary study of the problem, beautiful
description and precise question allow to give a quick answer.
Small addition to
8 matches
Mail list logo
