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are the DOSCAR written after GW valid for analysis ?

Posted: Tue Aug 09, 2016 6:04 pm
by askhetan
I want to analyse the DOSCAR file of an individual molecule (simulated in a hexagonal cell) written after doing partially self consistent GW. When I look at the band eigen values, the homo lumo gap looks something like:

band No. DFT-energies QP-energies QP-e(diag) sigma(DFT) Z occupation
13 -4.8988 -6.6934 -6.6858 -7.1278 0.8017 1.0000
14 -0.5712 0.3901 0.9042 1.0251 0.9242 0.0000

I have 7x7x1 Kpoints resulting in 25 IBZKPTS and ive checked the homo-lumo levels at all other IBZKPTS as well. This is the homo-lumo that i see from the band eigen values.
However, the DOSCAR file written at the end of the simulatoins gives me states in between these values. I have attached the file and also pasted the link of the image of my total doscar file. How is that possible? Or am I making a mistake.
Whats surprising is that when I take the same system in a rectangular cell with 7x6x1 kpoints, then I do not get these states in between. Could anyone please suggest what is happening here. I have below my GW INCAR file and both geometries:

hexagonal geometry:
--------------------------------
dmso
1.00000000000000
6.3607239722999998 0.0000000000000000 0.0000000000000000
-3.1803619861999999 5.5085485465000001 0.0000000000000000
0.0000000000000000 0.0000000000000000 25.0000000000000000
C H S O
2 6 1 1
Selective dynamics
Direct
0.6877679591902424 0.4508808621230709 0.6194591778710871 T T T
0.2631788781384229 0.4507837810112849 0.6194475660742768 T T T
0.1565554619099002 0.2568814207557277 0.6095226008458038 T T T
0.3008315134191646 0.4799582602111425 0.6624504692133321 T T T
0.1664235832812600 0.5429156941582132 0.6061492973596025 T T T
0.6005366100708118 0.2569764629716048 0.6095376403736038 T T T
0.8766630539405882 0.5430537506854785 0.6061652675640490 T T T
0.6792659423471553 0.4800645872950542 0.6624612448719375 T T T
0.5492219547925266 0.5983538094124496 0.5831826449953048 T T T
0.6813957679569679 0.8628019549371945 0.6008562841314671 T T T


rectangular geometry:
--------------------------------
dmso
1.00000000000000
6.3607230185999999 0.0000000000000000 0.0000000000000000
0.0000000000000000 7.7035222053999997 0.0000000000000000
0.0000000000000000 0.0000000000000000 25.0000000000000000
C H S O
2 6 1 1
Selective dynamics
Direct
0.7111386129907069 0.4705854755969877 0.6145768147828431 T T T
0.2888612976169417 0.4705852074079753 0.6145768147828431 T T T
0.2906518845273507 0.3374961169974884 0.5989440039749014 T T T
0.3067626585087913 0.4726103413613472 0.6582075538345289 T T T
0.1437932031646983 0.5362818390718962 0.6029845390184410 T T T
0.7093482049907808 0.3374962362935708 0.5989440039749014 T T T
0.8562068415471983 0.5362820774044357 0.6029845390184410 T T T
0.6932375798917826 0.4726106096801686 0.6582075538345289 T T T
0.4999999702392302 0.5963504761130929 0.5843337424037698 T T T
0.4999998211995731 0.7725335661478010 0.6111164684429632 T T T


GW INCAR file:
--------------------------------
ALGO = SCGW0
ENCUTGW = 150
NOMEGA = 120
ISMEAR = 0
ISPIN = 2
SIGMA = 0.001
LREAL = .FALSE.
NELM = 2
LORBIT = 11
LOPTICS = .TRUE.
PRECFOCK = FAST
LWANNIER90 = .TRUE.
LWRITE_UNK = .TRUE.
LPEAD = .TRUE.
MAXMEM = 256000
KPAR = 5
NBANDS = 336
NEDOS = 2000
EMIN = -40
EMAX = 20
OMEGAMIN = 0.002
IMIX = 0
TIME = 0.1

Re: are the DOSCAR written after GW valid for analysis ?

Posted: Thu Sep 12, 2024 7:01 am
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

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