[xcrysden] Runtime error in rendering the Fermi surface

lung Fermin ferminlung at gmail.com
Tue Dec 8 06:00:42 CET 2015


Hi everyone,

I am trying to render the Fermi surface from a calculation in wien2k. The
following error appears,

*"At line 125 of file wn_readbakgen.f (unit=8, file='case.outputkgen').
Fortran runtime error: Bad integer for item 1 in list input"*

I followed these steps:
1. generating the kmesh in xcrysden
2. x lapw1 -p -c (I used mpi+k point parallelization)
3. x lapw2 -p -c -fermi
4. I got some output files case.output1_x and case.output1_x_proc_y (where
x=1,2...8, y=0,1,...7). Then I glue the ouptut1_x files into a single file
using
cat case.output1_x>>case.output1.

I have successfully generate the FS with a calculation of a smaller number
of k points. Then I used a finer kmesh for the scf calculation this time
and following the same procedure. The only difference is that I used a
mpi+k parallelization this time but only k point parallelization last time.
But this shouldn't cause any differences?

Any suggestions?

Thanks in advance.

Best,
Fermin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20151208/de552d75/attachment.htm 


More information about the XCrySDen mailing list