[Wien] Fwd: Lapw2_1.def ERROR

[Laurence Marks]

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 [1] 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.

[1] 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.ism at 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
>
>
>
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-- 
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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