Re: [SIESTA-L] DOS is not in accordance with the band structure

[zhiyong wang]

Dear pablo:


 Thank you very much for your reply,and I will have a try.I hope that it
will help me.



sincerely

zhiyong

Re: [SIESTA-L] DOS is not in accordance with the band structure

[Pablo A. Denis]

Dear Zhiyong,

you can try to reduce the broadening to 0.005, 0.120 is 
(maybe) to high, and increase the number of points to 2000, but it may not 
help. Also, sometimes a shift of the kpoints can help (not always). 

I have the same problem  very frequently, the DOS is not in accordance with the 
band structure, even if I use 1 kpoints and very small broadening. After 
some analysis and tests with other software we concluded that we can trust the 
band structure. The DOS alone can give you wrong results. 

Perhaps somebody with more experience (than me) with Siesta can help.

Best regards,

   pablo


  - Original Message - 
  From: zhiyong wang 
  To: SIESTA-L@listserv.uam.es 
  Sent: Sunday, May 31, 2009 10:33 PM
  Subject: [SIESTA-L] DOS is not in accordance with the band structure


  Dear all siesta users :

I have computed a model using siesta,but I find that the DOS  is not in 
accordance with the band structure,perhaps because of my error input file,I 
paste my input file in attached file ,can you help me?thank you very much in 
advance!




  sincerely

  zhiyong