[Wien] in1new_klist

Yue Hai haiyuechina at hotmail.com
Sun Dec 14 04:46:05 CET 2003


Dear Prof P.Blaha and wien2k users:
  As has been discussed many times before, in order to use the energy 
velues generated by the SCF instead of the default values in case.in1, we 
can use the  runsp_lapw in1new N. 
 According to Prof. Blahs, once do that,we should do it all the time!! (or 
use -in1old) ,because of these energy values should be a good one for the 
present case, but usually is inadequate for any other case.  So I want to 
know if the fellowing process is right?
  1.first calculate the system with a crude k-point mesh:
     runsp_lapw -in1new 4 -cc 0.001
  2.Then save_lapw
  3.x kgen (to produce large number of k point in IBZ)
  4.Then use the large k-point mesh to contiue calculation the system:
   runsp_lapw -in1new 4 -cc 0.0001
 That is to say, if we change the k point in the SCF, how about the option 
"-in1new"?

Regards
hai

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