Dear VASP admin and users,
I'm facing a strange problem. When I do HSE calculation for a system, PDOS of one element is more than total dos!!!. My system is semiconducting and INCAR for HSE run is as follows:
Start parameter for this run:
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const
Electronic Relaxation 1
ENCUT = 500 eV
NELM = 220
NELMIN = 0
NELMDL = -8 # of ELM STEP m
EDIFF = 1E-04 stopping cretiria for ELM
INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001
LORBIT = 11
LMAXMIX = 4
LPLANE = .T
NPAR = 128
NSIM = 1
Ionic Relaxation
NSW = 100
EDIFFG = -5.E-02 stopping-criterion for IOM
ISIF = 2
ISYM = -1
ISPIN = 2
MAGMOM = 48*3.2 0.2
IBRION = 2
LCORR = .TRUE.
POTIM = 0.4
VOSKOWN = 1
LVDW = .TRUE.
VDW_C6 = 1.75 10.8
VDW_R0 = 1.452 1.52
DOS related values:
SIGMA = 0.01
ISMEAR = -5 broad. in eV, -4-tet -1-fermi 0 gaus
LREAL = AUTO
LWAVE = .F.
DOS related
NEDOS = 2001
LHFCALC = .TRUE.
HFSCREEN = 0.20
#AEXX = 0.20
ALGO = ALL
TIME = 0.4
PRECFOCK= F
===========================================================
If someone has any clue? or any suggestion to solve this problem.
Thanking you.
Best regards,
PS
Problem in HSE run
Moderators: Global Moderator, Moderator
Re: Problem in HSE run
You don't give the KPOINT, maybe the NEDOS is bigger than your k-mesh.
Attention : I want to ask you a question. When NPAR/=1, can you plot the DOSCAR and PDOSCAR ?
Attention : I want to ask you a question. When NPAR/=1, can you plot the DOSCAR and PDOSCAR ?
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Re: Problem in HSE run
Dear Y. Gao,
Thank you for you reply. But please elaborate "NEDOS is bigger than your k-mesh". Does it mean that NEODS is much denser than Kpoints?
K-mesh is
Automatic mesh
0
Monkhorst Pack
3 3 1
0. 0. 0.
Since I'm doing HSE calculation, I can not use dense K-points mesh for DOS calculation. Is there any way to sort this problem out without increasing Kpoints?
Thank you in advance.
Best regards,
PS
Thank you for you reply. But please elaborate "NEDOS is bigger than your k-mesh". Does it mean that NEODS is much denser than Kpoints?
K-mesh is
Automatic mesh
0
Monkhorst Pack
3 3 1
0. 0. 0.
Since I'm doing HSE calculation, I can not use dense K-points mesh for DOS calculation. Is there any way to sort this problem out without increasing Kpoints?
Thank you in advance.
Best regards,
PS