The ABINIT Users Mailing List ( CLOSED )

[paul.boulanger@umontreal.ca]

Hi,

       your PAW atomic data seems configured with the GGA-PBE functional, if 
I look in al.paw and Al.input, while you make an LDA calculation. Your 
variable IXC is currently set to 1, while it should be 11. 

          I do not think this is the origin of the error. If we look at the 
PAW file, we see that for the CORE DENSITY and the TCORE DENSITY we do not 
have an interger for the radial mesh index, but rater:

                                       ===== CORE_DENSITY =====
                                       **  : radial mesh index
 
    
          I think this is the result in the generation of the atomic data 
file. Maybe you should try generating another PAW file.

Best regards
paul