Dear All,
I am currently attempting to perform Wannierization for a relatively large
supercell comprising 96 atoms. In my DFT calculations using VASP, my structure
involves repeating MAPbI3 units (8 times). For the KPOINTS setting, I have
employed the gamma point, and in the corresponding wannier input file, I have
set "gamma_only = true". However, upon enabling the gamma_only option, I
encountered the following error message:
"wannier90.mmn has not the right number of nearest neighbours".
To generate the initial wannier90 files, I incorporated the following commands
into my INCAR file, which successfully produced the .amn, .mmn, .eig, and .win
files:
LWANNIER90 = .TRUE.
NUM_WANN = 104
WANNIER90_WIN = "
gamma_only = true
Begin Projections
Pb:l=1
Pb:l=0
I:l=1
End Projections
"
My .mmn file started with:
File generated by VASP: unknown system
252 64 6
1 2 0 0 0
0.909230482043 0.409856179950
-0.000126326113 -0.000013000425
.
.
.
I attempted the LSCDM approach along with random projections; but, I
encountered the same error.
Can you please help me with this issue?
Additionally, I would appreciate your insights on whether it is meaningful to
carry out a DFT calculation with a single KPOINT (gamma point), while
performing the subsequent Wannierization with kpoints set at 2 2 2 or 4 4 4,
etc.
Thank you very much in advance for your support,
Kind regards,
Sadegh Talezadeh
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