Re: [Wien] need your help

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 sikander.physi...@gmail.com a écrit : Dear all When we plot the band structure so

[Wien] SOC and U calculation

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/

[Wien] eigenvalues of a particular k-point

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

[Wien] need your help

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 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] need your help

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

Re: [Wien] eigenvalues of a particular k-point

Dear Prof. Blaha, Thank you for your reply. Best, Bin On Tue, Aug 4, 2015 at 5:01 PM, Peter Blaha pbl...@theochem.tuwien.ac.at 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

Re: [Wien] need your help

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 the

Re: [Wien] eigenvalues of a particular k-point

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

Re: [Wien] SOC and U calculation

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