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
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.


A. Kumar

Attachment: case.struct
Description: Binary data

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