Dear all,
I intend to get the eigenvalues of a particular k-point, so after the scf
calculation, I used the command "x lapw2 -up/dn -soc -c -p -help_files" to
get case.helpXXX.
However, the case.helpXXX files I got just include the eigenvalues of the
occupied states without the eigenvalues of un
Dear all
When we plot the band structure so what the brillion zone symmetry shows
i.e. lets suppose Gamma point (0 0 0) what this zero shows, these are u v w
or h k l or x y z.
regards
sikander
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Dear Azam
Many excellent books could help you to understand how a band structure works.
I recommend you to look at the following web sites:
http://www.chem.uci.edu/~lawm/Hoffmann.pdf
http://www.chemeddl.org/alfresco/service/api/node/content/workspace/SpacesStore/addbf469-059f-44ff-beb5-3417c58e
You must also read this document produced by Stefaan Cottenier.
http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf
In particular p43 and the following pages.
Regards
Xavier
sikander Azam a écrit :
> Dear all
> When we plot the band structure so what the brillion zone symmet
Resp prof
Thanks sir a lot.
Regards
Sikander
On 4 Aug 2015 10:58, "Xavier Rocquefelte" <
xavier.rocquefe...@univ-rennes1.fr> wrote:
> You must also read this document produced by Stefaan Cottenier.
>
> http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf
>
> In particular p43 and t
If you want to get the eigenvalues look at:
case.output1(up/dn) or case.energy
or with SO_
case.outputsoup or case.energysoup
In k-parallel, the files have _X attached and you have to find your
k-point in the corresponding file.
If you want th
Dear Prof. Blaha,
Thank you for your reply.
Best,
Bin
On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha
wrote:
> If you want to get the eigenvalues look at:
>
> case.output1(up/dn) or case.energy
>
> or with SO_
>
> case.outputsoup or case.energysoup
>
> In k-parallel, the files have _X attached
Dear users I am intended to perform FM+U+SOC calculation for Ca2CoSiO7. The
step that I understood to perform for such calculations are:
1. run simple SCF with LDA using spin polarized calculations
2. save and run initso_lapw
it asks about magnetization direction, Emax value, add RLO for NONE/ ALL/
I don't know everything about DFT+U+SO calculations, but I will try to
answer your questions. See below.
Dear users I am intended to perform FM+U+SOC calculation for
Ca2CoSiO7. The step that I understood to perform for such calculations
are:
1. run simple SCF with LDA using spin polarized ca
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