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How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?
Posted: Mon May 20, 2024 9:37 am
by hszhao.cn@gmail.com
For ivdw=11 with hse06, according to the dftd3 source code
here:
Code: Select all
[parameter.hse06]
d3.bj = {a1=0.383, s8=2.310, a2=5.685}
d3.zero = {rs6=1.129, s8=0.109}
It seems that I should set
{rs6=1.129, s8=0.109}, but I don't know how to set the
rs6 tag for ivdw=11 in INCAR. Any tips will be helpful.
See
here for the related discussion.
Regards,
Zhao
Re: How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?
Posted: Mon May 20, 2024 9:49 am
by hszhao.cn@gmail.com
On the other hand, if this parameter corresponds to VDW_SR as described
here:
HSE06 ((VDW_SR=0.85)). As you can see, its value has a large discrepancy with the one set in dftd3 source code.
Any clarification of this confusion would be helpful.
Regards,
Zhao
Re: How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?
Posted: Mon May 20, 2024 11:54 am
by fabien_tran1
Hi,
rs6 and s8 correspond to the
VDW_SR and
VDW_S8 tags, respectively (see
DFT-D3). The value VDW_SR=0.85 for HSE06 is to be used in the framework of the
MBD@rsSCS method and not DFT-D3(zero).
Re: How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?
Posted: Mon May 20, 2024 2:24 pm
by hszhao.cn@gmail.com
Dear fabien_tran1,
So, I should use the following settings in my INCAR:
Code: Select all
IVDW = 11
VDW_SR = 1.129
VDW_S8 = 0.109
Am I right?
Regards,
Zhao
Re: How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?
Posted: Mon May 20, 2024 3:13 pm
by fabien_tran1
yes
Re: How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?
Posted: Mon Jul 08, 2024 9:20 am
by hszhao.cn@gmail.com
See
here for the related discussion.