Looking at your structure, you have four oxygens (O 17 to O21) which are not really bonded to anything. For instance, the closest atoms to O17 are K4 at 2.87 Angers and O4 at 2.84 Angers. The BVS  for these atoms are too small, 0.2-0.4. I strongly suspect that these are really water molecules where the H could not be refined (probably no neutron diffraction was done).
I suggest that you go back to the original CIF, check the source paper and use one of the many viewers to ensure that your starting structure is appropriate. In general I expect only small (~0.05 Angers) changes in positions between DFT refined and good XRD refinements. I also suggest that you update to 19.1. For your small cluster the use of openmp threading would be a significant improvement.  You can see the BVS via " x nn ; grep Bond case.outputnn". They are a standard sanity check, for instance as a validation of CIF files in some cases. On Tue, Dec 3, 2019 at 1:00 AM Ashwani Kumar <ashwani....@gmail.com> wrote: > Thank you Dr. Marks for the comments. Case.struct file is attached. > > 1) With a largish unit cell like this you only need 1 k-point for optimization > > Noted. i will repeat calc. with 1 k-point for optimization. > > 2) An RKMAX of 3.5 is absurdly small. You probably misinterpreted the CIF > file, which I suspect contained partial occupancies. > > Ok. i will repeat calculation with Rkmax=5. Please see case.struct, no > partial occupancies. > > 3) It appears that your cell contains Hf/K/C/O. You probably should have RMTs > for C and O near to 1.0, which means that you need an RKMAX of about 5 > for a decent calculation. > > Yes. RMT for C:1.15 & O:1.04 is defined. > > 4) Why are you using Wien2k 16.1? Is this a legal copy? If it is legal then > you should update. If you "acquired" 16.1 from somewhere then I doubt that > anyone should help you. > > i purchased wien2k in 2016. Installed at 6 core PC, works fine. For supercell > calc., installed at cluster but could not make it to run for > mpi_parallelization. > Lot of time has gone in debuggin. I dont want to disturb w2k_16 installation > at cluster since we spent lot of time on this. > But Mpi-parallelization still could not be done. > > thanks, > > A. Kumar > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D-G4QPvClPSD-tTOr4kCA2tEKfwpOVg-TomMZw_LSVY&s=DUvtxtPFGluXUAMnoF62rSDRaxfANK8PprSInkW5FyY&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=D-G4QPvClPSD-tTOr4kCA2tEKfwpOVg-TomMZw_LSVY&s=Fyq_P9yySsOwmmEEcShhXsi1tzb29PxafNcr29EiQXY&e= > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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