[Wien] Structure Factors

[Bruno Landeros]

Dear Peter
At the end of the file there is a table with the structure factors but I would like to understand how to get this from the atomic contributions that come at the beggining of the output3 file.
Thanks

To: wien at zeus.theochem.tuwien.ac.at
From: pblaha at theochem.tuwien.ac.at
Date: Sat, 31 Oct 2015 17:45:14 +0100
Subject: Re: [Wien] Structure Factors


  
    
  
  
    lapw3 calculates static X-ray structure factors, so they can be
    directly compared to the experimental ones.

    

    PS: Often, it gives better agreement, when you just take the valence
    structrure factors and add the core strucutre factors from atomic
    HF-theory   (after all, this is how experimental structure factors
    are refined).

    

    

    Am 30.10.2015 um 22:40 schrieb Bruno
      Landeros:

    
    
      
      Dear all:
        

        
        How can I transform the data obtained from a lapw3
          calculation in order to compare the DFT theoretical structure
          factors with the experimental (static) ones? 
        

        
        Thanks in advance,
        

        
        Bruno L 
      
      

      
      

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