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Chengcheng-Xiao / VASP2WAN90_v2_fix

An updated version of the VASP2WANNIER90v2 interface
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Can this be used for VASP2WAN90_v3? #4

Closed hongyi-zhao closed 4 years ago

hongyi-zhao commented 4 years ago

Hi,

The wannier90 has released v3 version, can this also be used for VASP2WAN90_v3?

Regards

NitroAshi commented 4 years ago

I think you could use vasp2wan90v2 to generate files for wannier90, such as, wannier90.amn and wannier90.eig. Then, you clould run wannier90_v3.x with those files. It works fine for me

hongyi-zhao commented 4 years ago

@NitroAshi Do you also use this fixed patch or directly use the raw files shipped with vasp for compiliing with -DVASP2WANNIER90v2?

Chengcheng-Xiao commented 4 years ago

This patch does not support LWANNIER90_RUN. It can (as of now) only be used with VASP v5.4.4. You can apply this patch and then compile VASP with any version of the libwannier code. Like @NitroAshi said, you can generate.mmn,.amn,.nnkp and .eig files with LWANNIER90=.True. and then run the wannier90.x program separately.

I don't think the original code works with libwannier v2.1 (or any newer version) as the calculation straight up stuck.

The goal of this patch is to enhance the compatibility between VASP and Wannier90 (making it work and adding more abilities), I've now added the ability to control spinor projections (spinor channel and quantization axis), if you want to use(test) this, check out this branch.

NitroAshi commented 4 years ago

@NitroAshi Do you also use this fixed patch or directly use the raw files shipped with vasp for compiliing with -DVASP2WANNIER90v2?

I use this patch with -DVASP2WANNIER90v2 precompile flag.