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.t...@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-boun...@zeus.theochem.tuwien.ac.at> on behalf of Peeyush kumar
kamlesh <peeyush.physik....@gmail.com>
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
<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?
RegardsPeeyush Kumar Kamlesh
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