About Herman Skillman Input Files

We shall go over what goes into an input file. This will start out with a summary breakdown of what the Herman-Skillman program, as given in the updated codes v04,v07, expects. Following that is a commented example for Zinc with discussions on key points. Also, there are plenty of sample Input Files to look at. Note that HS generally works with energy in Rydbergs.

I. Look at the input as defined by READ lines.

 2005 READ (5,3001) REC1,REC2,REC3
      READ (5,9001) TITLE
      READ (5,100) KEY,TOL,THRESH,MESH,IPRATT,MAXIT,KUT,RADION,RATIO,ALPHA
C     READ IN NORMALIZED ATOMIC POTENTIAL; FORM BASED ON IF KEY = 0,1,2
      IF(KEY-1)1203,208,14
 1203   READ (5,1)(RU2(M),M=1,437,4)
  208   READ (5,10)(RU3(M),M=1,441)
   14   READ (5,10)(RU2(M),M=1,441)
        READ (5,10)(RU3(M),M=1,441)
      ENDIF
  205 READ (5,3) Z,NCORES,NVALES,XION
  210 READ (5,7)(NNLZ(I),WWNL(I),EE(I),I=1,NCSPVS)

To continue reading click on the link below:

http://hermes.phys.uwm.edu/projects/elecstruct/hermsk/HS.InputInstruct.html#ALPHA