.amn files have projectability larger than 1
Hi all,
I have encountered a problem when trying to perform projectability disentanglement in graphene.
I run the SCF calculation with the following INCAR:
System = graphene
PREC = Accurate
ISTART = 0
ICHARG = 2
LORBIT=11
NBANDS=24
KPAR=1
NCORE=1
ENCUT = 500
ISMEAR = 0
SIGMA = 0.1
ISYM = -1
LWAVE = .TRUE.
LCHARG = .TRUE.
LSORBIT = .TRUE.
MAGMOM=6*0.0
LNONCOLLINEAR = .TRUE.
LWANNIER90=.TRUE.
NUM_WANN=4
LWRITE_MMN_AMN=.TRUE.
WANNIER90_WIN = "
begin_projections
C:pz
end_projections
write_hr = .true.
spinors = .true.
num_iter = 0
num_print_cycles = 50
dis_win_min = -4.0
dis_win_max = 1.0
dis_froz_min = -2.75
dis_froz_max = -1.0
dis_num_iter = 100
"
Which runs without issues. Then when I run wannier90 using the .mmn, .amn, .eig files with the following wannier90.win input:
begin_projections
C:pz
end_projections
write_hr = .true.
num_iter = 0
num_print_cycles = 50
dis_froz_proj = .true.
# This part was generated automatically by VASP
num_bands = 24
num_wann = 4
spinors = .true.
begin unit_cell_cart
2.4580000 0.0000000 0.0000000
-1.2290000 2.1286904 0.0000000
-0.0000000 -0.0000000 25.2060000
end unit_cell_cart
begin atoms_cart
C 0.0000000 1.4191270 0.0000000
C 1.2290000 0.7095635 0.0000000
end atoms_cart
mp_grid = 5 5 1
begin kpoints
0.000000000000 0.000000000000 0.000000000000
0.200000000000 0.000000000000 0.000000000000
0.400000000000 0.000000000000 0.000000000000
-0.400000000000 0.000000000000 0.000000000000
-0.200000000000 0.000000000000 0.000000000000
0.000000000000 0.200000000000 0.000000000000
0.200000000000 0.200000000000 0.000000000000
0.400000000000 0.200000000000 0.000000000000
-0.400000000000 0.200000000000 0.000000000000
-0.200000000000 0.200000000000 0.000000000000
0.000000000000 0.400000000000 0.000000000000
0.200000000000 0.400000000000 0.000000000000
0.400000000000 0.400000000000 0.000000000000
-0.400000000000 0.400000000000 0.000000000000
-0.200000000000 0.400000000000 0.000000000000
0.000000000000 -0.400000000000 0.000000000000
0.200000000000 -0.400000000000 0.000000000000
0.400000000000 -0.400000000000 0.000000000000
-0.400000000000 -0.400000000000 0.000000000000
-0.200000000000 -0.400000000000 0.000000000000
0.000000000000 -0.200000000000 0.000000000000
0.200000000000 -0.200000000000 0.000000000000
0.400000000000 -0.200000000000 0.000000000000
-0.400000000000 -0.200000000000 0.000000000000
-0.200000000000 -0.200000000000 0.000000000000
end kpoints
I get the following error message from wannier90:
......
Projectability: 0.00000 0.00000 1.60130 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000
Exiting.......
dis_windows_proj: projectability < 0.0 or > 1.0
This seems to suggest that the .amn files are not being normalised correctly? I checked this with vasp 6.5.0 and vasp 6.5.1, which give the same issue. I attach the input/output files, let me know if I have missed something.
Many thanks,
Hugo