<div>Dear Prof. David,</div><div> </div><div>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.</div>
<div> </div><div>Thanks.<br><br></div><div class="gmail_quote">On Mon, Nov 21, 2011 at 8:51 AM, Parker, David S. <span dir="ltr"><<a href="mailto:parkerds@ornl.gov">parkerds@ornl.gov</a>></span> wrote:<br><blockquote style="margin: 0px 0px 0px 0.8ex; padding-left: 1ex; border-left-color: rgb(204, 204, 204); border-left-width: 1px; border-left-style: solid;" class="gmail_quote">
Dear J K and everyone else: The instructions below were helpful in solving a problem<br>
With tetra producing some DOS and partial DOS values as 'NaN' despite the lack<br>
Of an 'NaN' in the corresponding case.qtl file. To fix just add the flag ("-fp-model precise") below at the end<br>
Of this line in the tetra Makefile, i.e.<br>
<br>
FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -fp-model precise<br>
<br>
Note that the other optimization flags may vary depending upon your compiler, architecture, etc.<br>
<br>
And then compile using "make" as usual.<br>
<br>
Good luck - David Parker<br>
<div><div></div><div class="h5"><br>
<br>
<br>
On 11/20/11 9:58 PM, "J. K. Balamurugan" <<a href="mailto:albertbalagan@gmail.com">albertbalagan@gmail.com</a>> wrote:<br>
<br>
Dear Wien2k developers and users,<br>
<br>
I am using Wien2k 11.1 version for calculating band structure thee and DOS<br>
of some non-magnetic and magnetic systems. Fewer times I find that in the<br>
DOS plots and in the DOS data file a portion of data is missing! I use<br>
PBE-GGA functional with 1000 k-points and RKmax = 8 for my calculations.<br>
The structure is non-centrosymmetric. In the case of a non-magnetic<br>
quaternary semiconducting sulfide, I got the DOS plot and data wherein some<br>
portion of graph and data were missing. I recalculated the DOS and found<br>
the same problem. I repeated the whole calculation in another<br>
folder/experiment starting from structure generation, initialization etc,<br>
yet the problem persists. After that I left that work as it is -<br>
uncompleted!<br>
<br>
Following the above I calculated another magnetic system in which Fe is the<br>
magnetic element with same structure and I got everything fine. Full DOS<br>
data and plot I got. But, when I continued the same method for a third<br>
compound with the same structure I got that problem again. DOS of spin up<br>
electrons' plot and graph are perfectly OK. But, for spin down electrons I<br>
got the same problem that some portion of data are missing.<br>
<br>
I have attached a picture file (*png format). Please view and note that in<br>
energy range -0.38355 eV to -0.05701 eV, in the pictures there is no<br>
graph-line showing the DOS and correspondingly the letters "NaN" instead of<br>
numbers appear in the data file. (I am not able to send the data file as<br>
the file size bigger than the allowed 40kB for the mailinglist.) I do not<br>
know any other users faced this problem in Wien2k. I am also looking for<br>
some suggestions to get the full data and graph-line in the picture.<br>
<br>
Thanks.<br>
<br>
With kind regards,<br>
<br>
K. Balamurugan<br>
Pittsburgh, USA.<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br><font color="#000099" size="4" face="georgia,serif"><em>K. <font color="#ff6600">Bala</font>muru<font color="#ff6600">gan</font><br>Pittsburgh, USA.<br>+1 412 961 5055</em></font><br>