Hi,
anyone has experience in GW calculations of metals?
We have tried to calculate G0W0 corrections of Al, but obtained a strange result that the band is widened, which is unphysical.
This is INCAR of the GW step:
ENCUT=400
NBANDS = 120
ISMEAR = -5
NELM = 1
ALGO = GW0
NOMEGA = 200
NOMEGAR = 200
LSPECTRAL = .TRUE.
LOPTICS = .TRUE.
GW calculations of metals
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jianghpku
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GW calculations of metals
Last edited by jianghpku on Tue Aug 05, 2014 12:24 pm, edited 1 time in total.
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admin
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GW calculations of metals
please read the manual: for metals, LOPTICS should NOT be set to true, WAVEDER should not be used.
Last edited by admin on Wed Aug 06, 2014 12:54 pm, edited 1 time in total.
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jianghpku
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- Posts: 3
- Joined: Tue Aug 06, 2013 10:20 am
GW calculations of metals
[quote="admin"]please read the manual: for metals, LOPTICS should NOT be set to true, WAVEDER should not be used.
[/quote]
Excuse me, in the manual it suggests that LOPTICS = false in scGW. So it means this is mandatory even for G0W0?
I tried to set LOPTICS=false in the DFT/GW parts, but the problem still exists.
[/quote]
Excuse me, in the manual it suggests that LOPTICS = false in scGW. So it means this is mandatory even for G0W0?
I tried to set LOPTICS=false in the DFT/GW parts, but the problem still exists.
Last edited by jianghpku on Fri Aug 08, 2014 10:06 pm, edited 1 time in total.