<div dir="ltr">Hi Priyanka,<div><br></div><div>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.</div><div><br></div><div>Best,</div><div>Hari Paudyal</div><div>SUNY Binghamton, NY</div></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Sep 25, 2018 at 4:41 AM Priyanka Makkar <<a href="mailto:p20170414@goa.bits-pilani.ac.in">p20170414@goa.bits-pilani.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div dir="ltr"><div>Hello all,</div><div>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.</div><div><br></div><div>Your reply will be grateful.<br></div><div><br></div><div><br></div><div><br> Operating system : Linux<br>[p20170414@kosambi ~]$ Package ImageMagick's convert: /usr/bin/convert<br>Package ImageMagick's import: /usr/bin/import<br>Package Xwd: /usr/bin/xwd<br>Executing: /opt/apps/xcrysden/bin/ftnunit<br>PWSCF version of the output: 6.1<br>TEXT-WIDGET: .a1.f1.t<br>PWSCF version of the output: 6.1<br>TEXT-WIDGET: .a2.f1.t<br>Executing: /usr/bin/gawk -f /opt/apps/xcrysden/Awk/pwo_coortype.awk /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out<br>ctypes = 0<br>pwOutputPresetWhat: /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out<br>Executing: sh /opt/apps/xcrysden/scripts/pwo2xsf.sh --latestcoor /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out > pwo2xsf.xsf<br>Executing: sh /opt/apps/xcrysden/scripts/dummy.sh /home/p20170414/MnF-Slab/MnF-vc-relax.pw.out<br>Number of Atoms: 0<br>Number of Frames: 0<br>Estimated number of bonds = 0<br>sInfo(dim) = 0; periodic(dim) = 0<br><br><br></div></div></div>
_______________________________________________<br>
users mailing list<br>
<a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>