<div dir="ltr"><div dir="ltr"><div>Hi Hari,</div><div>Thanks for the reply. As suggested by you, I have checked the lattice parameters and atomic positions in output of vc-relax and both are present. I am sending you the input file. kindly help me out in resolving the issue.</div><div><br></div><div><br></div><div><br></div><div><br> &CONTROL<br> title = 'MnF-slab' ,<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = '/home/p20170414/MnF-slab/' ,<br> wfcdir = '/home/p20170414/MnF-slab/' ,<br> pseudo_dir = '/opt/apps/quantum_espresso/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/' ,<br> prefix = 'pwscf' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> ibrav = 0,<br> celldm(1) = 11.3557527319d0,<br> nat = 28,<br> ntyp = 3,<br> ecutwfc = 40 ,<br> ecutrho = 480 ,<br> input_dft = 'pbe' ,<br> occupations = 'smearing' ,<br> degauss = 0.005d0 ,<br> smearing = 'methfessel-paxton' ,<br> nspin = 2 ,<br> starting_magnetization(1) = 0.5,<br> lda_plus_u = .true. ,<br> lda_plus_u_kind = 0 ,<br> Hubbard_U(1) = 1.769,<br> Hubbard_U(2) = 6.531,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> scf_must_converge = .false. ,<br> conv_thr = 1d-06 ,<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.7d0 ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> /<br>CELL_PARAMETERS alat <br> 1.000000000 0.000000000 0.000000000 <br> -0.500000000 0.866025404 0.000000000 <br> 0.000000000 0.000000000 3.297106646 <br>ATOMIC_SPECIES<br> Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF <br> Mn 54.93800 Mn.pbe-spn-rrkjus_psl.1.0.0.UPF <br> O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF <br>ATOMIC_POSITIONS crystal <br> Fe 0.000000000 0.000000000 0.030955041 <br> O 0.363288149 0.181644075 0.064691840 <br> O 0.818355924 0.181644075 0.064691840 <br> O 0.818355924 0.636711850 0.064691840 <br> O 0.333333334 0.666666667 0.070255356 <br> Mn 0.500000000 0.000000000 0.123820165 <br> Mn 0.000000000 0.500000000 0.123820165 <br> Mn 0.500000000 0.500000000 0.123820165 <br> O 0.666666666 0.333333333 0.177384975 <br> O 0.181644076 0.363288150 0.182948491 <br> O 0.181644076 0.818355925 0.182948491 <br> O 0.636711851 0.818355925 0.182948491 <br> Fe 0.000000000 0.000000000 0.216685290 <br> Mn 0.333333333 0.666666667 0.247640331 <br> Fe 0.666666667 0.333333333 0.278595372 <br> O 0.029954816 0.514977408 0.312332171 <br> O 0.485022591 0.514977408 0.312332171 <br> O 0.485022591 0.970045183 0.312332171 <br> O 0.000000001 0.000000000 0.317895687 <br> Mn 0.166666667 0.333333333 0.371460496 <br> Mn 0.166666667 0.833333333 0.371460496 <br> Mn 0.666666667 0.833333333 0.371460496 <br> O 0.333333333 0.666666666 0.425025306 <br> O 0.303378517 0.151689259 0.430588821 <br> O 0.848310742 0.151689259 0.430588821 <br> O 0.848310742 0.696621484 0.430588821 <br> Fe 0.666666667 0.333333333 0.464325620 <br> Mn 0.000000000 0.000000000 0.495280662 <br>K_POINTS automatic <br> 4 4 1 0 0 0 <br><br><br></div><div><br></div><div><br></div><div>
<div><i><b>Priyanka Makkar</b></i></div><div><b>Research Scholar</b></div><div><b>BITS Pilani K K Birla Goa Campus</b></div><div><b>India</b></div>
</div><div><br></div><div><br></div><div><br></div><br><div class="gmail_quote"><div dir="ltr">On Tue, Sep 25, 2018 at 7:54 PM Hari Paudyal <<a href="mailto:hpaudya1@binghamton.edu" target="_blank">hpaudya1@binghamton.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<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" target="_blank">p20170414@goa.bits-pilani.ac.in</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);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>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail-m_5551606442854721724gmail_signature"><div dir="ltr"><div><i><b>Priyanka Makkar</b></i></div><div><b>Research Scholar</b></div><div><b>BITS Pilani K K Birla Goa Campus</b></div><div><b>India</b><br></div></div></div></div></div>