Divergence of nonself-consistent HSE06 calculations

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zzhlax
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Divergence of nonself-consistent HSE06 calculations

#1 Post by zzhlax » Wed Dec 03, 2014 1:08 pm

Dear vasp users,
Recently, I used HSE06 hybrid functional to calculate the difference charge density of hematite (the difference between self-consistent and nonself-consistent charge densities). For the self-consistent calculation, it is ok. But the nonself-consistent electronic calculation can't be converged at all whenever the parameter TIME changed (from 0.4 to 0.01). My INCAR and POSCAR files are given below. Any advice will be highly appreciated.
zzhlax

INCAR:
SYSTEM = Fe2O3:AF
PREC = Accurate
ENCUT = 400
IBRION = -1
NSW = 0
EDIFFG = -0.01
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISPIN = 2
MAGMOM = 6*0 -5 5 5 -5
INIWAV = 1
ISTART = 0
ICHARG = 12
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
LVTOT = .FALSE.
ISMEAR = 0
SIGMA = 0.1
LREAL = .FALSE.
NPAR = 72 ! data distribution, compute speed, usually set as number of nodes.
ISYM = 0
# Hybrid functional
LHFCALC = .TRUE.
ALGO = Damped
TIME = 0.2
HFSCREEN = 0.2
# ENCUTFOCK = 0
NKRED = 2

POSCAR:
Fe2O3:AF
1.0
5.4265999794 0.0000000000 0.0000000000
3.0907860352 4.4603844028 0.0000000000
3.0907860352 1.6185827201 4.1563468333
O Fe
6 4
Direct
0.444400012 0.750000000 0.055600047 !O
0.944399953 0.555599988 0.250000000
0.750000000 0.055600047 0.444400012
0.250000000 0.944399953 0.555599988
0.055600047 0.444400012 0.750000000
0.555599988 0.250000000 0.944399953 !O
0.144659996 0.144659996 0.144659996 !Fe
0.355340004 0.355340004 0.355340004
0.644659996 0.644659996 0.644659996
0.855340004 0.855340004 0.855340004 !Fe

admin
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Re: Divergence of nonself-consistent HSE06 calculations

#2 Post by admin » Thu Dec 04, 2014 3:48 pm

1. In the DFT calculation remove LWAVE=.FALSE.
2. Start the non-scf HSE calculation from WAVECAR (ISTART=1).

zzhlax
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Re: Divergence of nonself-consistent HSE06 calculations

#3 Post by zzhlax » Fri Dec 05, 2014 4:33 am

admin wrote:1. In the DFT calculation remove LWAVE=.FALSE.
2. Start the non-scf HSE calculation from WAVECAR (ISTART=1).
Thanks very much. Should the DFT calculation also be nonself-consistent?

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Re: Divergence of nonself-consistent HSE06 calculations

#4 Post by admin » Fri Dec 05, 2014 9:19 am

First step is a standard self-consistent DFT calculation producing scf wavefunction.

zzhlax
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Re: Divergence of nonself-consistent HSE06 calculations

#5 Post by zzhlax » Fri Dec 05, 2014 11:03 am

admin wrote:First step is a standard self-consistent DFT calculation producing scf wavefunction.
OK, thanks.

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