[QE-users] (no subject)

[Priyanka Makkar]

Dear Experts,
I am facing a problem in opening a PWscf output file for vc-relax in
Xcrysden. In the output file I am getting all the parameters zero when run
on server which are as follows:
Executing: sh /opt/apps/xcrysden/scripts/dummy.sh
/home/p20170414/MnF-Slab/MnF-slab-vc-relax.pw.out
Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 0; periodic(dim) = 0

but in input file I am getting the following parameters
Executing: sh /opt/apps/xcrysden/scripts/pwi2xsf.sh
/home/p20170414/MnF-Slab/MnF-slab-vc-relax.pw.in
reading PRIMCOORD
Number of Atoms:  0
Number of Frames: 0
Estimated number of bonds = 0
sInfo(dim) = 3; periodic(dim) = 3
Executing: /opt/apps/xcrysden/bin/gengeom 0 1 11 1 1 1 1 xc_gengeom.31035
/tmp/xc_31035/pwi2xsf.xsf_out.raw
Executing: /opt/apps/xcrysden/bin/gengeom 2 1 11 1 1 1 1
/tmp/xc_31035/xc_struc.31035 /tmp/xc_31035/pwi2xsf.xsf_out.raw
reading PRIMCOORD
reading CONVCOORD
Number of Atoms:  46
Number of Frames: 12
natoms: 46 , ndel: 0
Filtered number of atoms: 46
Estimated number of bonds = 118
sInfo(dim) = 3; periodic(dim) = 3




 Anyone facing the same issue, please help me to solve this difficulty. I
will be waiting for the response.

Thanks and regards

*Priyanka Makkar*
*Research Scholar *

*Department of Chemistry*

*BITS PILANI K K BIRLA GOA CAMPUS  *
*+91-9650393163*
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