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!
Energy difference
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guo,huaihong
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Energy difference
Last edited by guo,huaihong on Fri May 07, 2010 11:33 am, edited 1 time in total.
Guo,huaihong
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panda
Energy difference
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.
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.
Last edited by panda on Fri May 07, 2010 3:39 pm, edited 1 time in total.