Re: [Wien] Spin expectation values
Obviously, for such a task you need to include spin-orbit coupling. And then there is the package lapwdm which can do this. Usually, it would give you S integrated over the occupied bands of the BZ. Either you modify the code such that it prints the info also for each k-point, or you can of course also calculate a single k-point (in case.klist) and run lapw2 (with TEMP) and lapwdm for this single k-point. Regards On 11/25/19 12:29 AM, Artem Tarasov wrote: Dear Wien2K users, Now my task consists in obtaining spin expectation values for each valence electron state. In other words, <\psi S \psi> values. Earlier I performed such task in other program package, that was capable of outputting sets of Sx, Sy and Sz values for all valence electrons in each k-point of a band structure. Does Wien2K has similar functionality? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/TC_Blaha -- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in Bandstructure plot
I am Sorry, I used "-hf" there. But I forgot to write it here. Also I put correct :FER value in case.insp On Sat, Nov 23, 2019 at 10:41 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Tran, Fabien, > My system is semiconducting system having band gap 2 eV. > > Thanks and regards > Peeyush Kumar Kamlesh > > On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh < > peeyush.physik@gmail.com> wrote: > >> Dear Users, >> Greetings! >> Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef >> = 0) just above the valance band. But when i am plotting it for my compound >> then fermi level is crossing the valance band. Can you please explain the >> problem and suggest a solution? >> >> Regards >> Peeyush Kumar Kamlesh >> > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Spin expectation values
Dear Wien2K users, Now my task consists in obtaining spin expectation values for each valence electron state. In other words, <\psi S \psi> values. Earlier I performed such task in other program package, that was capable of outputting sets of Sx, Sy and Sz values for all valence electrons in each k-point of a band structure. Does Wien2K has similar functionality? Sincerely yours, Artem Tarasov Department of Solid State Electronics SPSU. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to make our package referenced in the articles?
Thanks Dr Gavin for the rich information and I will try to choose the easiest way to do it. Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to make our package referenced in the articles?
dear wien2k users i tryed to do onsit exact exchan i get this error uplapw1_error 282uplapwdm_error 240 INILPW -cant open unit 18INILPW filename : case.vspupINILPW status : old form: formated lapw1 - INILPW aborded unsuccessfully how can i get solution of this problem ??? Le dimanche 24 novembre 2019 à 01:24:53 UTC+1, Gavin Abo a écrit : To cite that, they should follow the style guide for the journal they are submitting to. Take the "Computer Physics Communications" journal for example, you should be able to go to https://www.elsevier.com/journals/computer-physics-communications/0010-4655/guide-for-authors Then, on the webpage there should be a "References" link you can click on that describes how the author should handle reference citations. Another example is for IEEE journals, there should be an IEEE Reference Guide pdf of version 11.12.2018 that you can download from the website at: https://journals.ieeeauthorcenter.ieee.org/your-role-in-article-production/ieee-editorial-style-manual/ The section "P. Websites" should describe how to site a website (or url [ https://en.wikipedia.org/wiki/URL ]). If you want to cite using a possibly more professional url (or doi [ https://en.wikipedia.org/wiki/Digital_object_identifier ]), then I would suggest that you look into using a data repository like IEEE DataPort and Zenodo mentioned on the two websites: https://journals.ieeeauthorcenter.ieee.org/create-your-ieee-journal-article/authoring-tools-and-templates/about-sharing-your-data-and-code/ https://help.github.com/en/github/creating-cloning-and-archiving-repositories/referencing-and-citing-content On 11/23/2019 12:20 PM, Abderrahmane Reggad wrote: Hello wien2k users I and my colleague Dr Benabdellah have created a new package for making convergence tests automatic with the wien2k code. Many researchers use our package and ask to reference our package in their articles. To check our package click on the following link on my blog: https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html Best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Problem in Bandstructure plot
dear wien2k users
i tryed to do onsit exact exchan i get this error
uplapw1_error 282uplapwdm_error 240
INILPW -cant open unit 18INILPW filename : case.vspupINILPW status :
old form: formated
lapw1 - INILPW aborded unsuccessfully
how can i get solution of this problem ???
Le dimanche 24 novembre 2019 à 12:50:54 UTC+1, Tran, Fabien
a écrit :
#yiv0161139749 #yiv0161139749 -- p
{margin-top:0px;margin-bottom:0px;}#yiv0161139749
You forgot -hf option with spaghetti:
x spaghetti -p -hf
Also, make sure that it is the last value of :FER in case.scf that you use in
case.insp.
From: Wien on behalf of Peeyush kumar
kamlesh
Sent: Saturday, November 23, 2019 6:06 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir,I used
following commands:1. init_lapw -p2. run_lapw -p3. init_hf_lapw -p4. run_lapw
-p -hf5. Then create case.klist_band as usual6. run_bandplothf_lapw -p -qtl7.
edit case.insp8. x spaghetti -p9. plot bandstrucureSo, Is there any need to run
lapw2 and spaghetti again?
Thanks and regards
Peeyush Kumar Kamlesh
On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh
wrote:
Dear Users,Greetings!
Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0)
just above the valance band. But when i am plotting it for my compound then
fermi level is crossing the valance band. Can you please explain the problem
and suggest a solution?
RegardsPeeyush Kumar Kamlesh
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Re: [Wien] Problem in Bandstructure plot
You forgot -hf option with spaghetti: x spaghetti -p -hf Also, make sure that it is the last value of :FER in case.scf that you use in case.insp. From: Wien on behalf of Peeyush kumar kamlesh Sent: Saturday, November 23, 2019 6:06 PM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem in Bandstructure plot Dear Bhamu Sir, I used following commands: 1. init_lapw -p 2. run_lapw -p 3. init_hf_lapw -p 4. run_lapw -p -hf 5. Then create case.klist_band as usual 6. run_bandplothf_lapw -p -qtl 7. edit case.insp 8. x spaghetti -p 9. plot bandstrucure So, Is there any need to run lapw2 and spaghetti again? Thanks and regards Peeyush Kumar Kamlesh On Sat, Nov 23, 2019 at 10:46 AM Peeyush kumar kamlesh mailto:peeyush.physik@gmail.com>> wrote: Dear Users, Greetings! Generally when we plot bandstructure in WIEN2k, it shows fermi level (Ef = 0) just above the valance band. But when i am plotting it for my compound then fermi level is crossing the valance band. Can you please explain the problem and suggest a solution? Regards Peeyush Kumar Kamlesh ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
