[Wien] Missing data in DOS plot & data file

[Parker, David S.]

JK, look in wherever you have the "SRC_tetra" directory, the tetra Makefile should be in there. Then once it is compiled copy the executable "tetra" to your $WIENROOT directory - where you keep the executables. - David


On 11/21/11 12:30 PM, "J. K. Balamurugan" <albertbalagan at gmail.com> wrote:

Dear Prof. David,

As you have mentioned I do not find the 'NaN' in the case.qtlup/dn files.
While I hope that your suggestion could help me to get the full data & plot
of DOS, I do not understand/know where/what file in which I must add the
flag that you have mentioned - I mean I do not understand which file you
mean by "tetra Makefile". I hope you can write for me and others a littler
more in detail. I also bit worried by your note that "other optimization
flags may vary ...." as whether the addition of the flag might give any
error or wrong results.

Thanks.

On Mon, Nov 21, 2011 at 8:51 AM, Parker, David S. <parkerds at ornl.gov> wrote:

> 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.
>
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--
*K. Balamurugan
Pittsburgh, USA.
+1 412 961 5055*