My Community

Posted: **Sat Sep 23, 2023 12:41 am**

Dear VASP team,

I was trying to get wannier centers for a water molecule using the LSCDM projection scheme using vasp 6.4.2 compiled with wannier90. However, when I used LSCDM = TRUE and ISPIN =2 the .amn projection file is not generated (although wannier90.1.eig, wannier90.2.eig, wannier90.1.mmn, wannier90.2.mmn and so on are written).
Following is the INCAR file that I used

Code: Select all

ALGO = Normal
EDIFF = 0.000001
ENCUT = 520
IBRION = -1
ISIF = 2
ISPIN = 2
ISMEAR = 0
SIGMA = 0.05
LASPH = True
LORBIT = 11
LREAL = Auto
LWAVE = False
NELM = 100
NSW = 0
PREC = Accurate
LSCDM = .TRUE.
LWANNIER90 = .TRUE.
LWRITE_WANPROJ = .TRUE.
LWRITE_UNK = .TRUE.
NUM_WANN=4
WANNIER90_WIN = "
auto_projections = true
wannier_plot = true
postproc_setup = .true.
num_iter = 500
"

I however get *.amn files if I use LSCDM = TRUE and ISPIN = 1.

Is it that LSCDM scheme does not work with ISPIN=2?

Best,
Santosh

Posted: **Mon Sep 25, 2023 7:48 am**

Dear sadhik22,

You probably have to set LWRITE_MMN_AMN = .TRUE. in your INCAR file.
To test this, I have looked into a specific test that is shipped with vasp-6.4.2 and altered its INCAR files.
The testsuite in vasp-6.4.2 contains a test with the name mlwf_si_scdm. I have added following line to the two INCARs of the test:

Code: Select all

ISPIN = 2

Then by setting

Code: Select all

vasp-6.4.2$  export VASP_TESTSUITE_TESTS="mlwf_si_scdm"

and running the test with

Code: Select all

vasp-6.4.2$  make test

I look into the corresponding test directory ./testsuite/tests/mlfw_si_scdm.
There I was able to find wannier90.1.amn and wannier90.2.amn.

My Community

Couldn't get .amn files while using LSCDM=TRUE and ISPIN=2

Couldn't get .amn files while using LSCDM=TRUE and ISPIN=2

Re: Couldn't get .amn files while using LSCDM=TRUE and ISPIN=2