Thanks a lot dear Prof. Blaha! I will try and let you know.
On Fri, Sep 7, 2018 at 3:12 PM sandeep Kumar wrote:
> Dear Prof. Peter Blaha,
>
> Thank you very much for quick response. I have a doubt. Actually, I have 6
> P atom in case.struct and all P atom has -0.73 for the LO-energy of the P
>
Of course, you do it for all your P atoms.
On 09/07/2018 02:12 PM, sandeep Kumar wrote:
Dear Prof. Peter Blaha,
Thank you very much for quick response. I have a doubt. Actually, I have
6 P atom in case.struct and all P atom has -0.73 for the LO-energy of
the P atom. So, should I change it
Dear Prof. Peter Blaha,
Thank you very much for quick response. I have a doubt. Actually, I have 6
P atom in case.struct and all P atom has -0.73 for the LO-energy of the P
atom. So, should I change it for all P atom in case.in1c. For your kind
information, the structure doesn't have inversion
You provide all info necessary for the correction, so this should be easy:
1) The qtl-b comes from atom 14, l=0
2) atom 14 is P, and for l=0 there are 2 lines, i.e. a regular APW and a
local orbital.
3) As mentioned earlier, the energies for them must not be too similar
(for a small sphere
Dear Professor Peter Blaha and WIEN2k Users,
I am working on the electronic structure of NaCaPO4 and I found an error
below during SCF calculations:
Output of case.scf2:
QTL-B VALUE .EQ. ** in Band of energy -2.10465 ATOM= 14 L= 0
Check for ghostbands or EIGENVALUES BELOW XX
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