Dear all
I compile vasp6 and wannier90v2.1, It seemed sucessfully and have no error.
However, When I add LWANNIER90=.T into INCAR, there is no wannier files in the calculation path.
no matter what vasp version is, did anyone experience the same problem?
I am eager to discuss with you , thanks a lot !!
vasp6/wannier90.v2 can't generate any wannier files
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weiwen_pu
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chengcheng_xiao1
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Re: vasp6/wannier90.v2 can't generate any wannier files
First of all, let's make sure you have compiled VASP with wannier90 interface correctly.
Does your `makefile.include` have:
1. `-DVASP2WANNIER90` in `CPP_OPTIONS`
2. absolute path to your `libwannier.a` in `LLIBS`
If not, check out this link wiki/index.php/Installing_VASP.5.X.X#Fo ... ptional.29.
Then, make sure you have `LWANNIER90=.T.` in your INCAR.
With that, you sill need to have a `wannier90.win` file in order to run the interface. This file should at least contain:
- num_wann
- projections BLOCK
VASP will fill in other essential blocks like `unit_cell_cart`, `atom_cart`, `mp_grid` and `kpoints`.
If you don't know what this means, check out Wannier90's user manual and tutorials.
Finally, you should be able to run VASP and see similar output like:
```
DAV 1 xxxx xxxx xxxx xx xxxx
projection 1 done.
projection 2 done.
1F= xxxx
```
As an additional mark, per my understanding, VASP only support Wannier90 up to version 1.2
If you want additional features like non-collinear `UNK` plot and `.spn` files which requires newer version of the Wannier90, check out my repo https://github.com/Chengcheng-Xiao/VASP2WAN90_v2_fix
Does your `makefile.include` have:
1. `-DVASP2WANNIER90` in `CPP_OPTIONS`
2. absolute path to your `libwannier.a` in `LLIBS`
If not, check out this link wiki/index.php/Installing_VASP.5.X.X#Fo ... ptional.29.
Then, make sure you have `LWANNIER90=.T.` in your INCAR.
With that, you sill need to have a `wannier90.win` file in order to run the interface. This file should at least contain:
- num_wann
- projections BLOCK
VASP will fill in other essential blocks like `unit_cell_cart`, `atom_cart`, `mp_grid` and `kpoints`.
If you don't know what this means, check out Wannier90's user manual and tutorials.
Finally, you should be able to run VASP and see similar output like:
```
DAV 1 xxxx xxxx xxxx xx xxxx
projection 1 done.
projection 2 done.
1F= xxxx
```
As an additional mark, per my understanding, VASP only support Wannier90 up to version 1.2
If you want additional features like non-collinear `UNK` plot and `.spn` files which requires newer version of the Wannier90, check out my repo https://github.com/Chengcheng-Xiao/VASP2WAN90_v2_fix
-
weiwen_pu
- Newbie
- Posts: 3
- Joined: Sat Feb 01, 2020 9:15 am
Re: vasp6/wannier90.v2 can't generate any wannier files
Dear xiao:
Thanks a lot for your help!
I finnally find out that I need add '-DVASP2WANNIER90v2' instead of '-DVASP2WANNIER90' into vasp makefile.include and in that way vasp can successfully run with wannier90.v2
And I sometimes find NPAR tag will also lead to this problem. Using default 'NPAR=1' can figure it out if compile is successful.
Moreover , Your personal page is so useful~, it also help me think over whether vasp is well compiled with wannierv2. I will spend time in reading it and further learning how to use wannier90 , thanks for your earnest response
Thanks a lot for your help!
I finnally find out that I need add '-DVASP2WANNIER90v2' instead of '-DVASP2WANNIER90' into vasp makefile.include and in that way vasp can successfully run with wannier90.v2
And I sometimes find NPAR tag will also lead to this problem. Using default 'NPAR=1' can figure it out if compile is successful.
Moreover , Your personal page is so useful~, it also help me think over whether vasp is well compiled with wannierv2. I will spend time in reading it and further learning how to use wannier90 , thanks for your earnest response