Please send me the struct file and the 2 k-meshes (the working one and
the wrong one) to my private email.
On 05/15/2017 03:07 PM, Kefeng wang wrote:
Dear Prof. Blaha,
Thanks a lot for your reply. Yes, It is the same in ps file. I feel very
confused.
Best,
K. Wang
On Fri, May 12, 2017 at 4:59 PM, Kefeng wang <[email protected]
<mailto:[email protected]>> wrote:
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
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: [email protected] WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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