How to set rs6 tag for ivdw=11 with HSE06 functional in INCAR?

[hszhao.cn@gmail.com]

For ivdw=11 with hse06, according to the dftd3 source code here:

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[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

[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

[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).

[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

[fabien_tran1]

yes

[hszhao.cn@gmail.com]

See here for the related discussion.