[xcrysden] Error when rendering the fermi surface

[lung Fermin]

Thanks Prof. Blaha. I also followed the listed steps but obtain the error
mentioned.

I wonder if there are any files missing when I did the FS calculation from
a saved calculation or would there exists an upper limit in the memory used
when rendering the fermi surface. The system that I am considering consists
of a few hundreds of atoms and I am not sure if this would cause the
problem. Are there anythings that I can have a check??


2015-09-16 17:52 GMT+08:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> I just tried it in mpi-parallel mode and it works.
>
> x kgen
> x lapw1 -p   (in mpi-mode)
> x lapw2 -p -fermi
> cp case.output1_1 case.output1
> xcrysden --wien_fermisurface .
>
> and just do the rendering in xcrysden (the last button, ignore the other
> steps).
>
> On 09/16/2015 08:19 AM, lung Fermin wrote:
> > 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
> > <mailto: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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> >
> >
> >
> >
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> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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