Hi,everybody The last problem has been solved.Thank you very much!But I get another problem.I use vib2xsf to visualize the phonons and use the example si54 in siesta-2.0.2/Util/Vibra/Examples. I use vib2xsf as follows: ./vib2xsf Specify SystemLabel (or 'siesta' if none): si54 dstmin= 2.33910204536075 Now define the grid cell for your XCrysDen plot. Note that it can be arbitrarily chosen with respect to the Siesta simulation cell, and it needs not to be orthogonal. We'll define it by the origin point and three spanning vectors. They can be given in Bohr or Ang. Would you use Bohr (B) or Ang (A) ? a Enter origin point in Ang : 1 1 1 Enter 1st spanning vector in Ang : 0.000000000 8.145000000 8.145000000 Enter 2nd spanning vector in Ang : 8.145000000 0.000000000 8.145000000 Enter 3rd spanning vector in Ang : 8.145000000 8.145000000 0.000000000 Specify SystemLabel of vibrator calculation (or 'siesta' if none): si54 select first and last modes (out of 162 ) for analysis. A separate XSF/AXSF file will be created for each mode. First mode : 1 Last mode : 6 Error reading real part of eigenvector 1 iat= 3 Then it stops.
Can you help me? And I want to know how to plot phonon dos.
Best Wishes
Shi
2009.5.18
穿越地震带 纪念汶川地震一周年
穿越地震带 纪念汶川地震一周年
si54.vectors
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