[Wien] DOS's of all the structures in the optimize.job

mansore ilkhani ilkhaniirn at yahoo.com
Sun Dec 24 10:47:57 CET 2006


Dear WIEN community,
  I am a new WIEN user. I am using the latest version of the code under Fedora core 3. We have optimized our case using the optimize.job script. We would now plot the density of states (DoS) for all of the structures. We can do it for the last structure used in the optimize.job. We wonder how it is possible to do it for the other structures, say before last one used in the optimize.job. Please notice that we forgot to include the following command in the optimize.job:
  save_lapw  -f -d XXX $i 
  Therefore, we have lost the generated linearization energies employing –in1new flag in the case.in1 file for the previous structures; we have it only for the last structure.
  I would be thankful to every one who can give us any suggestions to overcome the above problem.
   
                                           M. Ilkhani

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