Re: [Wien] Problem in Bandstructure plot

2019-11-25 Thread Peeyush kumar kamlesh
No, With GGA it is OK. It may be the problem that k-mesh is not dense enough. Thanks a lot sir for you kind guidance. Regards Peeyush On Mon, Nov 25, 2019 at 12:55 PM Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > I am Sorry, I used "-hf" there. But I forgot to write it here.

Re: [Wien] Problem in Bandstructure plot

2019-11-25 Thread Tran, Fabien
To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@zeus.theochem.tuwien.ac.at Subject: 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 kum

Re: [Wien] Problem in Bandstructure plot

2019-11-24 Thread Peeyush kumar kamlesh
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

Re: [Wien] Problem in Bandstructure plot

2019-11-24 Thread djamel slamnia
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

Re: [Wien] Problem in Bandstructure plot

2019-11-24 Thread Tran, Fabien
...@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

Re: [Wien] Problem in Bandstructure plot

2019-11-23 Thread Peeyush kumar kamlesh
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

Re: [Wien] Problem in Bandstructure plot

2019-11-23 Thread Peeyush kumar kamlesh
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?

Re: [Wien] Problem in Bandstructure plot

2019-11-23 Thread Tran, Fabien
@zeus.theochem.tuwien.ac.at Subject: [Wien] Problem in Bandstructure plot 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

Re: [Wien] Problem in Bandstructure plot

2019-11-22 Thread Dr. K. C. Bhamu
Hii, Did you shift the the bands with Fermi? Use case.insp and put FERMI in this file at and run lapw2 and spaghetti again. Regards Bhamu On Sat, Nov 23, 2019, 10:46 Peeyush kumar kamlesh < peeyush.physik@gmail.com> wrote: > Dear Users, > Greetings! > Generally when we plot

[Wien] Problem in Bandstructure plot

2019-11-22 Thread Peeyush kumar kamlesh
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