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

[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 changed. I noticed that my first e-mail was wrong. For spin down channels, both (the