[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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