[QE-users] unable to open the output file of vc relax in xcrysden while performing calculation for slab

[Hari Paudyal]

Hi Priyanka,

If you provide your input/output file then it would be easy to figure out
the problem exactly. This time I can only guess based on my experience
using xcrysden. In each bfgs step you get lattice parameters and atomic
position written in the output of vc-relax, I think you are missing those
information. You can check your output if the system is relaxed correctly
writing the output. Let us know, if any.

Best,
Hari Paudyal
SUNY Binghamton, NY

On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makkar <
p20170414 at goa.bits-pilani.ac.in> wrote:

> Hello all,
> I am doing the calculation for making a slab of MnFe2O4 but the output
> file is not opening in xcrysden after vc relax. It is giving the following
> error as shown below. kindly help in getting the solution.
>
> Your reply will be grateful.
>
>
>
>    Operating system : Linux
> [p20170414 at kosambi ~]$ Package ImageMagick's convert: /usr/bin/convert
> Package ImageMagick's import: /usr/bin/import
> Package Xwd: /usr/bin/xwd
> Executing: /opt/apps/xcrysden/bin/ftnunit
> PWSCF version of the output: 6.1
> TEXT-WIDGET: .a1.f1.t
> PWSCF version of the output: 6.1
> TEXT-WIDGET: .a2.f1.t
> Executing: /usr/bin/gawk -f /opt/apps/xcrysden/Awk/pwo_coortype.awk
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
> ctypes = 0
> pwOutputPresetWhat: /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
> Executing: sh /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out > pwo2xsf.xsf
> Executing: sh /opt/apps/xcrysden/scripts/dummy.sh
> /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out
> Number of Atoms:  0
> Number of Frames: 0
> Estimated number of bonds = 0
> sInfo(dim) = 0; periodic(dim) = 0
>
>
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