Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread hüsnü kara
husnukar...@gmail.com>> >> Reply-To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at >> <mailto:wien@zeus.theochem.tuwien.ac.at>> >> To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at >>

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread Peter Blaha
for WIEN2k users <wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>> Subject: [Wien] Band structure a

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread hüsnü kara
dnesday 2018-03-21 09:55, hüsnü kara wrote: > > Date: Wed, 21 Mar 2018 09:55:37 >> From: hüsnü kara <husnukar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeu

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread tran
em.tuwien.ac.at> Subject: [Wien] Band structure and Dos contradiction of an alloy Dear Fabien Tran, I was wrongly in digested mode, so  I couldn`t answer your questions. Now, I turned as non-digested mode. I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result has no c

[Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread hüsnü kara
Dear Fabien Tran, I was wrongly in digested mode, so I couldn`t answer your questions. Now, I turned as non-digested mode. I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result has no changed. I noticed that my first e-mail was wrong. For spin down channels, both (the

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread Fecher, Gerhard
87 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 19. März 2018 10:41 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Band structure and Dos contradiction of an alloy T

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread tran
gt; To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Band structure and Dos contradiction of an alloy Did you check the spaghettis for all relevant directions ? If not, plot the band structure for other directions. Ciao Gerhard DEEP THOUGHT in D. Adams; Hit

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread Fecher, Gerhard
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara [husnukar...@gmail.com] Gesendet: Montag, 19. März 2018 08:58 An: A Mailing list for WIEN2k users Betreff: [Wien] Band structure and Dos contradiction of an alloy Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructu

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread tran
ien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Band structure and Dos contradiction of an alloy Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is m

[Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread hüsnü kara
Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is metallic, dos tells that it is semiconducting. I sent your official e-mails bandstructure graphics, dos graphics, related struct file and converged SCF cycle