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Posted: **Tue Sep 19, 2023 7:34 am**

Dear VASP developers,
I am using VASP 6.4.2 in interface with wannier90 3.1.0 for CRPA calculations, and I have encountered some issues.

In reference to wiki/index.php/CRPA_of_SrVO3#Downloads , I found a warning 【the VASP2WANNIER90 interface】, What are the specific versions of VASP and Wannier90 software you use for CRPA calculations?

The effective U values are also different, and even using the LOCPROJ tag as input does not achieve the effect of wannier 90 using MLWFs. I also tried to connect vasp 6.3.2 to wannier90 version 3.2/1.2, and the same error was reported.

As for the software interface, in the compilation part, I first obtained the libwannier.a and remake makefile.include file. Below are the contents of make.inc in Wannier90 3.1.0 and makefile.include in VASP 6.4.2. May I ask what the problem is?

I appreciate any help.
Best Wishes,
Jinxun Liu

Posted: **Wed Sep 20, 2023 8:49 am**

Dear jinxin_liu,

in version 6.2.0 a new INCAR tag WANNIER90_WIN was introduced. This tag allows to set wannier90.win input directly in INCAR. We recommend using this tag from version 6.2.0 on.
Unfortunately, reading wannier90.win has been broken since version 6.2.0.
Thank you for pointing this out to us, we have changed the tutorial page accordingly.
To run the tutorial successfully with version 6.2.0 - 6.4.2 add following lines to the INCAR in the CRPA step:

Code: Select all

NUM_WANN = 3 
WANNIER90_WIN = "
num_bands=   96

# PBE energy window of t2g states (band 21-23)
dis_win_min = 6.4
dis_win_max = 9.0

begin projections
 V:dxy;dxz;dyz
end projections
"

This bug will be fixed in the next release (> 6.4.2).

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Questions about interface with Wannier90

Questions about interface with Wannier90

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