Notes - Chengcheng-Xiao/VASP2WAN90_v2_fix GitHub Wiki

Notes

*1. VASP is a commercial package, so I cannot post its source code here. However, this fix is not a "black box", anyone with a legal copy of the VASP source code can easily see what I did.

*2. The correctness of this patch has been checked against the WANNIER90 (version 1.2) on several cases.

*3. Currently, the running wannier90 in library mode using LWANNIER90_RUN tag is not supported. Reading AMN file using LREAD_AMN tag is not supported.

*3. Any result obtained by this patch should be carefully checked by yourself. USE AT YOUR OWN RISK.

*4. For V1.2, the order of the spinor WFs are:

site 1 projection s  (spin_1)
site 1 projection px (spin_1)
site 1 projection py (spin_1)
...
site 1 projection s  (spin_2)
site 1 projection px (spin_2)
site 1 projection py (spin_2)

with this fix, they are:

site 1 projection s  (spin_1)
site 1 projection s  (spin_2)
site 1 projection px (spin_1)
site 1 projection px (spin_2)
site 1 projection py (spin_1)
site 1 projection py (spin_2)

same rule applied to the _hr.dat file.