are the DOSCAR written after GW valid for analysis ?
Posted: Tue Aug 09, 2016 6:04 pm
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
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