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

Dear Peter Blaha, Thank you so much, you are all right. Best Regards, 2018-03-21 15:02 GMT+03:00 Peter Blaha : > The basic problem is: you are evaluating the DOS (semiconducting or > metallic) only based on the graphics. > > Look into case.outputtup/dn files. You

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

The basic problem is: you are evaluating the DOS (semiconducting or metallic) only based on the graphics. Look into case.outputtup/dn files. You will see that the DOS is just very small but clearly non-zero. There is no contradiction between DOS and bands and the literature is wrong. On

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

Hi, My struct file and my regular scf result are in addition. Best Regards,​ sp2.tar.gz ​ 2018-03-21 14:41 GMT+03:00 : > Hi, yes attach your files. > > On Wednesday 2018-03-21

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

Hi, yes attach your files. On Wednesday 2018-03-21 09:55, hüsnü kara wrote: Date: Wed, 21 Mar 2018 09:55:37 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users

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

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

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

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; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question

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

Hi, Have you tried a denser k-mesh for the DOS? What is the value of the gap with the DOS? FT On Monday 2018-03-19 08:58, hüsnü kara wrote: Date: Mon, 19 Mar 2018 08:58:13 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users To: