[Wannier] Problems reading UNK* files
Antonio Cammarata
acammarata at drexel.edu
Fri Jan 20 01:34:20 CET 2012
Dear All,
I'm performing calculations on a perovskite structure using VASP code.
Once I got the MLWF, I reproduced the band structure that matches with
the one calculated with VASP.
Then I tried to plot one of the calculated Wannier functions but the
program exits with this error:
login2$ wannier90.x wannier90.up
forrtl: severe (67): input statement requires too much data, unit 11,
file ./UNK00001.1
Image PC Routine Line
Source
wannier90.x 0000000000578FBD Unknown Unknown
Unknown
wannier90.x 0000000000577AC5 Unknown Unknown
Unknown
wannier90.x 000000000052CCC0 Unknown Unknown
Unknown
wannier90.x 00000000004E7F8F Unknown Unknown
Unknown
wannier90.x 00000000004E77C2 Unknown Unknown
Unknown
wannier90.x 0000000000505827 Unknown Unknown
Unknown
wannier90.x 00000000004981CF w90_plot_mp_plot_ 831
plot.F90
wannier90.x 0000000000497B3A w90_plot_mp_plot_ 72
plot.F90
wannier90.x 0000000000404672 MAIN__ 177
wannier_prog.F90
wannier90.x 000000000040399C Unknown Unknown
Unknown
libc.so.6 0000003C7561D994 Unknown Unknown
Unknown
wannier90.x 00000000004038A9 Unknown Unknown
Unknown
login2$
Looking at the line 831 of the plot.F90 file it seems that the problem
is related to the kind of integer numbers it tries to read. To check
this, I try to read the first 5 integers of the UNK00001.1 file with
this simple fortran program:
program check
integer*4 ngx, ngy, ngz, bnd, zz
open(unit=1,file="UNK00001.1",FORM="UNFORMATTED")
read(1)ngx, ngy, ngz, nk, nbnd
print *, ngx, ngy, ngz, nk, ndnd
end program
and it gives the correct answer. So I modified the lines 811 and 812 of
the plot.F90 in this way:
integer*4 :: i,j,nsp,nat,nbnd,counter,ierr
integer*4 :: loop_kpt,ik,ix,iy,iz,nk,ngx,ngy,ngz,nxx,nyy,nzz
that is specifying the kind of integer and it works. My question is:
does this change affect the resulting plot, maybe because now such
values are of a kind not compatible with other variables?
Thanks a lot in advance for your kind reply.
Best
Antonio Cammarata
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