Do you see the same in the ps file, or only in the agr file ?
Am 12.05.2017 um 22:59 schrieb Kefeng wang:
Dear all,
I am using wien 16.1 to perform the DFT calculations for RhSb3. For the
scf calculations, I used 3000 k points and everything goes well.
However, when I plotted band structure using spaghetti, the position of
the vertical line corresponding to the high symmetry k points is wrong
when I used 500 k points. If I reduced the number of k points to 100, it
turns out no problem. you can found the further information in the
case.bands.agr files below or the enclosed figures:
case. bands.agr for 500 k points:
@ xaxis tick major 0, 0.00000
@ xaxis ticklabel 0 ,"H "
@ xaxis tick major 1, 0.37122
@ xaxis ticklabel 1 ," "
@ xaxis tick major 2, 0.61480
@ xaxis ticklabel 2 ,"N "
case. bands.agr for 100 k points:
@ xaxis tick major 0, 0.00000
@ xaxis ticklabel 0 ,"H "
@ xaxis tick major 1, 0.36014
@ xaxis ticklabel 1 ,"\xG"
@ xaxis tick major 2, 0.61480
@ xaxis ticklabel 2 ,"N "
You can see in the lower case. bands.agr file, the verticle line
corresponding to Gamma point is in the right place while it is wrong in
the upper case.bands.agr file. Does anybody encounter this kind of
problem or is it a spaghetti bug? Thanks in advance!
Best,
K. Wang
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW:
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
