My Community

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 reference’s。The reference‘s result is more sharp than mine，why?
with best regards，
Sincerely
zy

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,

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

Best, [/quote]




Thank you ，I'll try。