[Wien] a question seems strange

yxl@email.jlu.edu.cn yxl at email.jlu.edu.cn
Wed May 23 03:10:27 CEST 2007


Dear professor P.Blaha,
    Thank you for your time and suggestions.
     If I understand you right, all you changed is a new k-mesh ?
     Yes, I just changed a new k-mesh to get more accurate total energy.

     Check output1 file. Is there an eigenvalue at -7.X Ry for every k-point, or 
just for a few of them ?
     I checked output1up/dn files, there is no eigenvalue at -7.X Ry for every k-point.

     The minimization has broken the symmetry slightly (hex cell ??) leading to such 
unphysical behaviour ?
     It's rutile structure, and i checked the structfiles, the symmetry is the same.

     Maybe your RMTs are not set well ?
     RKMAX is quite large leading to almost linear dependency (try smaller RKMAX)?
     I'm interested in energy differences for all calculations, so both the parameters should be set the same,right? Other calculations with the same parameters are ok, no that error.
      Best wishes!
yours sincerely,
hongxia





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