[Wien] Problem in Bandstructure plot

[djamel slamnia]

 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 <fabien.tran at tuwien.ac.at> 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 <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar kamlesh <peeyush.physik.rku at gmail.com>
Sent: Saturday, November 23, 2019 6:06 PM
To: wien-request at zeus.theochem.tuwien.ac.at; wien at 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 <peeyush.physik.rku at 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?
RegardsPeeyush Kumar Kamlesh

_______________________________________________
Wien mailing list
Wien at 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
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20191124/4c53ff08/attachment.html>