ISPLIT in the qtl file means "nothing" (is not used).
Important are the comments on the right side:
tot,s,p,px,py,pz,d,dz2,d(x2-y2),dxy,dxz,dyz
And the number of columns in the qtl file should match this comments.
On 08/13/2018 10:51 AM, BUSHRA SABIR wrote:
Prof. Peter Blaha and wien2k user
Probably a trivial error in my instructions:
In a spin-polarized case the concatenation must of course go into
case.output1up
On 08/13/2018 11:32 AM, Anup Shakya wrote:
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x
Dear all!
I included a file to this message (seclr4.F) that is a necessary replacement if
you want to use ELPA versions from 2017 and onwards. Since ELPA changed its
interface, the WIEN2k implementation needed to be adapted as well.
Just copy the file to $WIENROOT/SRC_lapw1 and recompile lapw
Dear Prof Blaha,
Thank you for the reply. I have done the following steps and still the
error persists.
x lapw1 -up -p
x lapw1 -dn -p
x lapwso -orb -up -p
Then I have concatenated all the case.outputso_* files (all the 72
case.output files) into a single case.output1 file.
then performed x lapw2
Prof. Peter Blaha and wien2k users,
I am confuse with isplit value, i need guidence.
my structure file has value of isplit=8and when i prepared case.inq
file(attached) with new x and z axis
-9.0 3.0 Emin Emax
24 number of atoms
1 -2 0 0 iatom,qsplit,symm
Almost everything is wrong. We have described this in detail only a few
weeks before. You must search the mailing list.
x lapw1 -orb -up -p
x lapw1 -orb -dn -p
x lapwso -orb -up -p
This would "double count" the orbital potential. In spin-orbit
calculations -orb switch MUST be added ONLY in
a) Please check case.outputst to see which states are valence (semicore)
and which are true core states.
Cs=[Xe] 6s1: This is the "chemical" valence of Cs. However, the Cs 5s,p
states are so high in energy, that they are always treated as semicore
(as you have found out yourself). The "formal"
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