Hi all,
Could any one of you reproduce the highly symmtrical and spike featured DOS for either armchair or zig-zag CNT of any (n,m) using vasp ...?
I do get the features right but not able to get a satisfactory DOS. Any ideas ...? ?!
thanx in advance
rajesh
dos of CNT
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dos of CNT
hmm, your question is a little vague: maybe one of the suggestions helps to answer it:
1) if the DOS is very spiky, peaks may be "lost" if the energy grid on which the DOS is plotted (NEDOS) is to coarse. If this is the case, the integrated DOS shows a step, although there is no DOS peak shown.
---> increase NEDOS in INCAR
2) there is no post-symmetrization of the local quantities (charges, DOS, magnetic moments) in vasp. Therefore even atoms which are equivalent by symmetry may show different local DOS.
--> the easiest way to solve this is to generate a symmetry-averaged DOS from the local DOS of the equivalent atoms "by hand"
1) if the DOS is very spiky, peaks may be "lost" if the energy grid on which the DOS is plotted (NEDOS) is to coarse. If this is the case, the integrated DOS shows a step, although there is no DOS peak shown.
---> increase NEDOS in INCAR
2) there is no post-symmetrization of the local quantities (charges, DOS, magnetic moments) in vasp. Therefore even atoms which are equivalent by symmetry may show different local DOS.
--> the easiest way to solve this is to generate a symmetry-averaged DOS from the local DOS of the equivalent atoms "by hand"
Last edited by admin on Wed Aug 06, 2008 12:11 pm, edited 1 time in total.