[Wien] Missing data in DOS plot & data file

[Parker, David S.]

Dear J K and everyone else: The instructions below were helpful in solving a problem
With tetra producing some DOS and partial DOS values as 'NaN' despite the lack
Of an 'NaN' in the corresponding case.qtl file.  To fix just add the flag ("-fp-model precise") below at the end
Of this line in the tetra Makefile, i.e.

FOPT     = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -fp-model precise

Note that the other optimization flags may vary depending upon your compiler, architecture, etc.

And then compile using "make" as usual.

Good luck - David Parker



On 11/20/11 9:58 PM, "J. K. Balamurugan" <albertbalagan at gmail.com> wrote:

Dear Wien2k developers and users,

I am using Wien2k 11.1 version for calculating band structure thee and DOS
of some non-magnetic and magnetic systems. Fewer times I find that in the
DOS plots and in the DOS data file a portion of data is missing! I use
PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations.
The structure is non-centrosymmetric. In the case of a non-magnetic
quaternary semiconducting sulfide, I got the DOS plot and data wherein some
portion of graph and data were missing. I recalculated the DOS and found
the same problem. I repeated the whole calculation in another
folder/experiment starting from structure generation, initialization etc,
yet the problem persists. After that I left that work as it is -
uncompleted!

Following the above I calculated another magnetic system in which Fe is the
magnetic element with same structure and I got everything fine. Full DOS
data and plot I got. But, when I continued the same method for a third
compound with the same structure I got that problem again. DOS of spin up
electrons' plot and graph are perfectly OK. But, for spin down electrons I
got the same problem that some portion of data are missing.

I have attached a picture file (*png format). Please view and note that in
energy range -0.38355 eV to -0.05701 eV, in the pictures there is no
graph-line showing the DOS and correspondingly the letters "NaN" instead of
numbers appear in the data file. (I am not able to send the data file as
the file size bigger than the allowed 40kB for the mailinglist.) I do not
know any other users faced this problem in Wien2k. I am also looking for
some suggestions to get the full data and graph-line in the picture.

Thanks.

With kind regards,

K.  Balamurugan
Pittsburgh, USA.