My Community

Sorry to bother,

I found some energy difference as I switch from
ISTART=0,ICHARGE=2 to ISTART=2,ICHARGE=11
to calculate density of states of BCC iron.

--------------------------------------------------
1.ISTART=0, ICHARGE=2, E= -8.318634 eV
2.ISTART=2, ICHARGE=11, E= -8.306074 eV
--------------------------------------------------

So why is that so?

Also I found some difference of external pressure
from this switch.

-------------------------------------------------------------------
1. external pressure = 25.39 kB Pullay stress = 0.00 kB
2. external pressure = 50.44 kB kB Pullay stress = 0.00 kB
-------------------------------------------------------------------

Thank you!

ICHARG = 2 is scf calcualtion
ICHARG = 11 is no scf, just calculate band structure

Pulay stress (diagonal elements of stress tensor) are not accurate, should do relaxation to CBS or set ISIF = 4 and do relaxation over several volumes.

Please see the users manual for further info, the tags and background theory, as well as references, are discussed there.