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
BStest_500.pdf
Description: Adobe PDF document
BStest_100.pdf
Description: Adobe PDF document
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