[xcrysden] Error when rendering the fermi surface

[lung Fermin]

Thanks for the information.

I didn't use k point parallelization.
The files obtained from mpi are just case.output1_1_proc_xx and
case.output1_1. I think the proc_xx ones have already been combined to the
output1_1 by wien2k, right?

I also did try to combine the proc_xx files but still obtained the same
error.

I am wondering if this error related to the way I did the calculation. I did
1. run_lapw -p -ec 0.01 -cc 0.01 -it -noHinv
2. Then the result is saved in a folder by
    save_lapw -d rkm7_200k_pbe
3. after sometime, I want to calculate the FS and so I copy the files from
the folder rkm7_200k_pbe
4. Then I created the klist in Xcrysden and run
x lapw1 -p -c
x lapw2 -p -c -fermi

2015-09-16 12:10 GMT+08:00 Gavin Abo <gsabo at crimson.ua.edu>:

> Have you tried to combine all of the case.output1_* files together with
> the cat command [1,2]?
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02049.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02057.html
>
>
> On 9/15/2015 9:43 PM, lung Fermin wrote:
>
> Dear developers and users,
>
> I want to plot the 3D fermi surface using Xcrysden after the calculation
> in wien2k with mpi parallelization. The following error occurs:
>
> *"ERROR: while executing **exec **~/XCrySDen/bin/wn_readbakgen bakgen.def"*
>
> in more info it says* "child killed. Segmentation violation"*
>
> From the mailing list, I learnt that Xcrysden only recognizes the *case.output1* file. So I tried renaming the case.output1_1 file from mpi outputs but the error persists.
>
> How shall I overcome this problem?
>
> Thanks,
>
> Fermin
>
>
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