I have VASP 5.2 and preconverged wavecar using PAW_PBE pseudopotentials. I wanted calculate the energy using hybrid functional for example HSE and B3LYP.
Could any one point me to the systematic procedure.
Is it not possible to start HSE without the preconverged WAVECAR even for the simpler systems.
HSE Calculation
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kmkumar
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HSE Calculation
Last edited by kmkumar on Wed Sep 21, 2011 1:39 pm, edited 1 time in total.
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kambiz
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HSE Calculation
Hi,
You can run a single run Hybrid Functional calculation using DFT converged WAVECAR:
LHFCALC = .TRUE.
.
.
.
And then do a hybrid functional optimization, using the previous WAVECAR.
Maybe it s possible to perform a HSE without pre-converged WAVECAR, but it takes a lot time.
Cheers
You can run a single run Hybrid Functional calculation using DFT converged WAVECAR:
LHFCALC = .TRUE.
.
.
.
And then do a hybrid functional optimization, using the previous WAVECAR.
Maybe it s possible to perform a HSE without pre-converged WAVECAR, but it takes a lot time.
Cheers
Last edited by kambiz on Thu Sep 22, 2011 5:36 am, edited 1 time in total.