SIGMA and DOS calculation

Message

hn19870519 · #1 Post by **hn19870519** » Tue Mar 09, 2010 1:56 pm

First,I relaxed my system with ISMEAR=0 and KPOINTS of 1x1x1,and the SIGMA is 0.1.And then I relaxed with ISMEAR=-5 and KPOINTS of 4x4x4.
I calculated the DOS with the CONTCAR of the last step，however the result was not same to the referenceâ€™s。The referenceâ€˜s result is more sharp than mine，why?
with best regards，
Sincerely
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hatdau · #2 Post by **hatdau** » Wed Mar 10, 2010 10:10 pm

I don't know which system are you working on and what are the parameter but the way to calculate DOS is:

First do selfconsistent calculation using CONTCAR from last relaxation calculation
Then do nonselfconsitent with ISTART = 1, ICHARG = 11 and increase KPOINTS to get better DOS

Best,

hn19870519 · #3 Post by **hn19870519** » Sun Mar 14, 2010 12:57 am

[quote author= 1, ICHARG = 11 and increase KPOINTS to get better DOS

Best, [/quote]

Thank you ，I'll try。