Hi, everyone!
Is it possible to perform the geometry optimization with HSE06 functional in VASP? I tried for a small clusters with a few atoms but it can not reach the stationary point. I also noticed that the "total drift" is huge (~0.1-1).
HSE optimization
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zhantian
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HSE optimization
Last edited by zhantian on Tue Jun 21, 2011 7:18 pm, edited 1 time in total.
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kambiz
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HSE optimization
You may run a DFT, and use the WAVECAR for HSE optimization with setting IBRION and NSW.
I did a static run and also my total drift was huge.!!!
Cheers
I did a static run and also my total drift was huge.!!!
Cheers
Last edited by kambiz on Wed Jun 22, 2011 8:06 am, edited 1 time in total.
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zhantian
- Newbie
- Posts: 4
- Joined: Mon Jul 11, 2005 3:26 am
HSE optimization
Thanks kambiz, :-)
I tried the calculations with PBE WAVECAR and without WAVECAR, sometimes they will lead to different electronic states but the optimization problem still exists.
I also found to use PREC=High may improve the "total drift", to use the ALGO=38 with suitable mixing options could also be helpful. I am still trying but the reason is not clear so far, (-:
I tried the calculations with PBE WAVECAR and without WAVECAR, sometimes they will lead to different electronic states but the optimization problem still exists.
I also found to use PREC=High may improve the "total drift", to use the ALGO=38 with suitable mixing options could also be helpful. I am still trying but the reason is not clear so far, (-:
Last edited by zhantian on Wed Jun 22, 2011 9:30 pm, edited 1 time in total.