Re: [Wien] Problem in Bandstructure plot
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. 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
Re: [Wien] Problem in Bandstructure plot
The other possibility is that the k-mesh that you used during the SCF calculation is not dense enough to catch the valence band maximum (VBM), which means that :FER in case.scf is below the real value of the VBM. This may be particularly the case if the VBM is not at a high-symmetry k-point and/or you used a shifted k-mesh. Then, for band plotting you caught the VBM such that Ef=0 is below the VBM on the plot. Do you have the same problem with GGA calculation? From: Wien on behalf of Peeyush kumar kamlesh Sent: Monday, November 25, 2019 8:25 AM 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 kumar kamlesh mailto: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 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
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
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
Re: [Wien] Problem in Bandstructure plot
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
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 < 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
Re: [Wien] Problem in Bandstructure plot
Hi, First question: Is it supposed to be a non-metallic system? What is the value of :GAP in case.scf? FT From: Wien on behalf of Peeyush kumar kamlesh Sent: Saturday, November 23, 2019 6:16 AM To: wien-requ...@zeus.theochem.tuwien.ac.at; wien@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 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
Re: [Wien] Problem in Bandstructure plot
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 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 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] 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 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
