[xcrysden] Runtime error in rendering the Fermi surface

[Peter Blaha]

Unfortunately, I cannot reproduce these problems.

Just running a small and simple example (TiC) is fine:
running     x lapw1 -p   in mixed k-point and mpi mode  and
cat case.output1_1 case.output1_2 .. > case.output1

works fine with me.
Of course, you have to make sure you concatenated the correct (and all) 
output1_x files (there could be more than what you specified in 
.machines !!)

What do you mean by:
 > 1. generating the kmesh in xcrysden    ???

If it is the first point in the FS generation, this is fine.
But it must not be the special k-path along high-symmetry directions 
used for bandstructures, which can also be done by xcrysden.



On 12/08/2015 06:00 AM, lung Fermin wrote:
> 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
>
>
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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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