[Wien] case.inso

[Tarek Hammad]

Dear colleagues
      Please, do you have example of how to construct case.inso file in details, it would be better with magnetic compound.
Thanks a lot.

To: wien at zeus.theochem.tuwien.ac.at
From: gsabo at crimson.ua.edu
Date: Sat, 26 Dec 2015 23:51:14 -0700
Subject: Re: [Wien] In1.file


  
    
  
  
    From K. Schwarz's presentation titled
      "From APW to LAPW to (L)APW+lo" [
      http://www.wien2k.at/events/ws2006/ws06-schwarz.pdf ]:

      

      * use APW+lo for states, which are difficult to converge:

        (f or d-states, atoms with small spheres)

      * use LAPW+LO for all other atoms and angular momenta

      

      On 12/26/2015 10:21 AM, Tarek Hammad wrote:

    
    
      
      Dear all

              For the final column in in case.in1, when should we use a
        state LAPW (‘0’) and when should we use an APW+lo (‘1’)???.

        Thanks a lot.

        Tarek Hammad.

      
    
  


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