Dear VASP Users,
I have done Exact Exchange HF-type calculations at the electronic level with VASP. However, the calculation starts with a WAVECAR from a pre-converged DFT run. I was wondering if there was a way to relax the structure with the Exact Exchange (say AEXX=0.25) and use this WAVECAR for the HF-type calculations. I have tried the following INCAR but VASP did not relax the system. It simply proceeded to do HF-type calculation.
System = sample1
PREC=Normal
ENCUT=400
LREAL=.FALSE.
ISMEAR=0; SIGMA=0.1
IBRION=2
NFREE=20
POTIM=0.5
ISIF=3
NSW=300
EDIFF=1E-06
EDIFFG=1E-04
NELMIN=4
PSTRESS=100
NPAR=32
NBANDS=64
LHFCALC= .TRUE.
PRECFOCK=N
ALGO=Normal
IMIX=1
AMIX=0.2
AEXX=0.25
MAXMIX=40
I'd appreciate any hints.
Vahid
Is relaxation with different AEXX allowed in VASP?
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Vahid Askarpour
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- Joined: Sat Sep 27, 2008 5:35 pm
- Location: Halifax, Canada
Is relaxation with different AEXX allowed in VASP?
Last edited by Vahid Askarpour on Tue Nov 08, 2011 2:18 am, edited 1 time in total.
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support_vasp
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Re: Is relaxation with different AEXX allowed in VASP?
Hi,
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