[xcrysden] Error when rendering the fermi surface

[Peter Blaha]

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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-- 

                                       P.Blaha
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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
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