Hi Hari, 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.
&CONTROL title = 'MnF-slab' , calculation = 'vc-relax' , restart_mode = 'from_scratch' , outdir = '/home/p20170414/MnF-slab/' , wfcdir = '/home/p20170414/MnF-slab/' , pseudo_dir = '/opt/apps/quantum_espresso/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/' , prefix = 'pwscf' , verbosity = 'high' , / &SYSTEM ibrav = 0, celldm(1) = 11.3557527319d0, nat = 28, ntyp = 3, ecutwfc = 40 , ecutrho = 480 , input_dft = 'pbe' , occupations = 'smearing' , degauss = 0.005d0 , smearing = 'methfessel-paxton' , nspin = 2 , starting_magnetization(1) = 0.5, lda_plus_u = .true. , lda_plus_u_kind = 0 , Hubbard_U(1) = 1.769, Hubbard_U(2) = 6.531, vdw_corr = 'grimme-d2' , / &ELECTRONS scf_must_converge = .false. , conv_thr = 1d-06 , mixing_mode = 'local-TF' , mixing_beta = 0.7d0 , / &IONS ion_dynamics = 'bfgs' , / &CELL cell_dynamics = 'bfgs' , / CELL_PARAMETERS alat 1.000000000 0.000000000 0.000000000 -0.500000000 0.866025404 0.000000000 0.000000000 0.000000000 3.297106646 ATOMIC_SPECIES Fe 55.84500 Fe.pbe-n-rrkjus_psl.1.0.0.UPF Mn 54.93800 Mn.pbe-spn-rrkjus_psl.1.0.0.UPF O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal Fe 0.000000000 0.000000000 0.030955041 O 0.363288149 0.181644075 0.064691840 O 0.818355924 0.181644075 0.064691840 O 0.818355924 0.636711850 0.064691840 O 0.333333334 0.666666667 0.070255356 Mn 0.500000000 0.000000000 0.123820165 Mn 0.000000000 0.500000000 0.123820165 Mn 0.500000000 0.500000000 0.123820165 O 0.666666666 0.333333333 0.177384975 O 0.181644076 0.363288150 0.182948491 O 0.181644076 0.818355925 0.182948491 O 0.636711851 0.818355925 0.182948491 Fe 0.000000000 0.000000000 0.216685290 Mn 0.333333333 0.666666667 0.247640331 Fe 0.666666667 0.333333333 0.278595372 O 0.029954816 0.514977408 0.312332171 O 0.485022591 0.514977408 0.312332171 O 0.485022591 0.970045183 0.312332171 O 0.000000001 0.000000000 0.317895687 Mn 0.166666667 0.333333333 0.371460496 Mn 0.166666667 0.833333333 0.371460496 Mn 0.666666667 0.833333333 0.371460496 O 0.333333333 0.666666666 0.425025306 O 0.303378517 0.151689259 0.430588821 O 0.848310742 0.151689259 0.430588821 O 0.848310742 0.696621484 0.430588821 Fe 0.666666667 0.333333333 0.464325620 Mn 0.000000000 0.000000000 0.495280662 K_POINTS automatic 4 4 1 0 0 0 *Priyanka Makkar* *Research Scholar* *BITS Pilani K K Birla Goa Campus* *India* On Tue, Sep 25, 2018 at 7:54 PM Hari Paudyal <hpaud...@binghamton.edu> wrote: > [image: Boxbe] <https://www.boxbe.com/overview> This message is eligible > for Automatic Cleanup! (hpaud...@binghamton.edu) Add cleanup rule > <https://www.boxbe.com/popup?url=https%3A%2F%2Fwww.boxbe.com%2Fcleanup%3Fkey%3Dfn2blv1T0REAdPG6pgkRgEArev5hWuI%252BoUe0qrzb6ZQ%253D%26token%3D0iSTP0cRHbWOy5To4tx%252F%252BOvCHnBODab7LNW%252B48IiHj39F1y3V0m%252BEIZ4VoKj8sAWNMUTRxGMapSKH2rZP7EGZ7TN3%252BaHOnduQzO2GEGTJDkRXI7%252BxuWZG0rDV%252FqocQqBLdM7RAP6X9ULPib2Gb4FcA%253D%253D&tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> > | More info > <http://blog.boxbe.com/general/boxbe-automatic-cleanup?tc_serial=43527014435&tc_rand=1523273503&utm_source=stf&utm_medium=email&utm_campaign=ANNO_CLEANUP_ADD&utm_content=001> > 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 < > p20170...@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@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 >> >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- *Priyanka Makkar* *Research Scholar* *BITS Pilani K K Birla Goa Campus* *India*
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