Can HSEsol calculations be run by version 5.2.12?
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felixvasp
Can HSEsol calculations be run by version 5.2.12?
has the HSEsol functional been implemented in 5.2.12?
Last edited by felixvasp on Wed May 09, 2012 3:13 pm, edited 1 time in total.
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tfarmstrong
- Newbie
- Posts: 4
- Joined: Fri Jan 28, 2011 6:36 pm
Can HSEsol calculations be run by version 5.2.12?
Hi, I am not sure if you have resolved this issue or not already but after reading the HSEsol paper published by Kresse. I think you can impliment HSEsol via the following parameters. Please someone tell me if I am off base though:
GGA = PS
PRECFOCK = N
LHFCALC = .TRUE.
HFSCREEN = 0.2
They way I understand it is you have vasp call up the PBEsol functional then you set HF in motion with a HFSCREEN of 0.2 since the paper says they used the same values as for HSE06. I do not think you need to set any values for these parameter but I may be wrong:
AEXX
AGGAX
AEXX
AGGAC
ALDAC
VOSKOWN
IDIPOL
I am also trying to use HSEsol so any feedback would be very welcome
-Tom
GGA = PS
PRECFOCK = N
LHFCALC = .TRUE.
HFSCREEN = 0.2
They way I understand it is you have vasp call up the PBEsol functional then you set HF in motion with a HFSCREEN of 0.2 since the paper says they used the same values as for HSE06. I do not think you need to set any values for these parameter but I may be wrong:
AEXX
AGGAX
AEXX
AGGAC
ALDAC
VOSKOWN
IDIPOL
I am also trying to use HSEsol so any feedback would be very welcome
-Tom
Last edited by tfarmstrong on Thu Apr 11, 2013 9:37 am, edited 1 time in total.