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.
- Original Message -
From: zhiyong wang
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