[Wien] charge density in CLM files

明文美 iphyboy at hotmail.com
Mon Dec 17 15:15:29 CET 2007


Dear Prof. Blaha,
   
I am very confused with these following problems:
     
     1) why the density in MT sphere given in case.clmXX files are all real values
        rather than complex values for all radial points. Based on the userguide, these values 
        represent the coefficients of spherical harmonic expansion,according to this,
        these coefficients should be complex values not real ones. so ,I want to know 
        what the so-called "density" for MT sphere in clm file really mean !!
 
     2) occasionaly,some of the lattice harmonic indexes for L listed in case.in2 are negative,
        and the possible LM listed in the table in the LAPW2 chapter in userguide  
        also indicate that L can  negative,furthermore, I read the related source codes
        and find that some   programs are firmly connected with this issue. thus, I am puzzled about  this,because L should not be negative (>=0)
        
      I am eager to figure out what is going on about the two issues, can you give me some ideas 
 or let me know the details of both of them.
 
thanks very much  !
 
Ming Wenmei
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