ABINIT Discussion Forums

Hello

I am running the wannier part of the program, and it is going well until i need to plot or visualize the functions in xcrysden, but in the second run when i enable the flag "wannier_plot = true" the UNK file that comes out is without format, so the program stop and it can not create the xsf file
this is the .win file
! Gallium Arsenide: Tutorial Example 1

num_wann = 4
num_iter = 80

! SYSTEM

num_bands 4
!bands_plot = .true.

begin unit_cell_cart
bohr
-5.300 0.000 5.300
0.000 5.300 5.300
-5.300 5.300 0.000
end unit_cell_cart

begin atoms_frac
Ga 0.00 0.00 0.00
As 0.25 0.25 0.25
end atoms_frac

begin projections
As:sp3
end projections

exclude_bands : 5-8

! KPOINTS

mp_grid : 2 2 2

begin kpoints
0.0 0.0 0.0
0.0 0.0 0.5
0.0 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
end kpoints

!We set this flag to read the bloch states from
!a formatted file. This is to ensure the example
!works on all platforms. The default (.false.) state
!should be used on production runs
wvfn_formatted=.true.

the .in file

builtintest 7
w90prtunk 1


#First dataset : SC run with kpoints in the IBZ
iscf 3
nband 8
nstep 2
irdwfk 0
prtwant 2
useylm 1
# prtdos 3

#Data common to all datasets
kptopt 0
nshiftk 1
shiftk 0.0 0.0 0.0
# kptopt 2
# ngkpt 2 2 2 ! This is much too low : should be at least 24x24x24
kpt 0.00000 0.00000 0.00000 ! K-points list
0.00000 0.00000 0.50000
0.00000 0.50000 0.00000
0.00000 0.50000 0.50000
0.50000 0.00000 0.00000
0.50000 0.00000 0.50000
0.50000 0.50000 0.00000
0.50000 0.50000 0.50000
nkpt 8
istwfk 8*1

acell 3*10.60
amu 69.72 74.9216
diemac 10.0
ecut 4.00 ! This is also too low
# pawecutdg 40.00 ! This is also too low
ixc 1
natom 2
ntypat 2
rprim 0 .5 .5 .5 0 .5 .5 .5 0
xred 3*0.00d0 3*0.25d0
typat 1 2 tolwfr 1.e-10
znucl 31 33

and the UNK file thats without format is the attachment file

This is very strange.
What if you comment this flag?
wvfn_formatted=.true.

Are you running in serial mode?
This part does not work in parallel.

Hey

I am running now in serial mode, and comment the flag that you said, but the error persist, it gives me the same binary file insted of the UNK file with the correct format, i am using abinit 7.10.5 and wannier 1.2. Please help, i need it for the masters degree

You can always use the UNK in binary form:

First, run ABINIT to produce the UNK binary files.

Then run Wannier90 in stand alone mode to read the binary UNK files and to produce the .xsf files.
Just keep : wvfn_formatted=.false. in the .win file,
You need to add the input variables in w90.win to plot the Wannier functions in xsf format.

In other words, Wannier90 can read the UNK files in binary format to produce .xsf files.