[Wien] PORT

[John Appleton]

Dear L. Marks,
   
  after carefully reading your notes on port, 
  I find myself asking the following questions which 
  has not been approached on the mailing list:
   
  It is stated that for surfaces -fc 5.0 and 5-10 unique k-points should 
  be okay for a start. what will be a "good" value for temp in case.in2?
   
  It is also stated that after a run is done and Rkmax is increased, 
       .min_hess should be copied to .minrestart and case.tmpM and 
        case.finM should be removed. What about case.tmpM1? Should 
        it also be removed?
   
   In the userguide it states that when you more 4000 matrix elements 
       and "few" electrons, the -it N switch can help. This was not addressed
       in your notes. How does it work?
   
  Just like newt in the FAQ, can the values of delta be adjusted in 
  case.inM be adjusted while min is running using the port method? 
  E.g. oscillations or small  changes in f
   
  Thank you
   
  J. Appleton
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061028/db5d41f5/attachment.html