Table of Contents

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)

 3001 FORMAT(3(A4,4X),I4)
 9001 FORMAT(10A8)
  100 FORMAT(I4,2F8.6,4I4,3F14.9)
   10 FORMAT(1PE15.7,1P4E14.7)
    1 FORMAT(F8.5,9F7.5)
    3 FORMAT(F4.0,2I4,F10.6)
    7 FORMAT(I4,F10.6,F11.4)




line01 [REC1] [REC2] [REC3] line02 [TITLE] line03 [KEY] [TOL] [THRESH] [MESH] [IPRATT] [MAXIT] [KUT] [RADION] [RATIO] [ALPHA] line04 { U(X) for x = 0.00 TO 0.09, STEP 0.01 } line05 { U(X) for x = 0.10 TO 0.28, STEP 0.02 } line06 { U(X) for x = 0.30 TO 0.66, STEP 0.04 } line07 { U(X) for x = 0.70 TO 1.42, STEP 0.08 } line08 { U(X) for x = 1.50 TO 2.94, STEP 0.16 } ABRIDGED line09 { U(X) for x = 3.10 TO 5.98, STEP 0.32 } REPRESENTATION line10 { U(X) for x = 6.30 TO 12.06, STEP 0.64 } FORMAT line11 { U(X) for x = 12.7 TO 24.22, STEP 1.28 } line12 { U(X) for x = 25.5 TO 48.54, STEP 2.56 } line13 { U(X) for x = 51.1 TO 97.18, STEP 5.12 } line14 { U(X) for x = 102.3 TO 194.46, STEP 10.24 } line15 [Z] [NCORES] [NVALES] [XION] line16 { [NNLZ] [WWNL] [EE] for "core" orbital #1 } line16.1 { [NNLZ] [WWNL] [EE] for "core" orbital #2 } line16.2 { [NNLZ] [WWNL] [EE] for "core" orbital #3 } line16.3 { ... } line17 { [NNLZ] [WWNL] [EE] for "valence" orbital #1 } line17.1 { ... } line18 -1 line19 COMMENTS: line19.1 { region for storing user comments about the } line19.2 { purpose of the input file, performance notes, } line19.3 { etc. }

II. Discussion of the details of each input line

Using Zinc for Example Input

  1. line 01, Output Labels :
    Example:  CONT     POT     RAD
     
  2. line 02, Title :
    A descriptive title to be copied into the output files; e.g. element name, charge, etc.
    Example:  ZINC
  3. line 03, Control Parameters :
    Example:     0 0.003   0.00010 441   1  50   0   0.000000000   1.000000000   0.70000
     
  4. lines 04-14, U(r), Normalized Atomic Potential :
    U(r) can be read straight out of the tables in Herman and Skillman's published book. It is always inputted as either the full 441pts of the mesh grid or as the 110pt. abridged version. Three notes: The values used and reported by the program are in AU*Rydbergs. It is best if the given potential is for an atom whose electronic configuration and Z number are similar to the actual atom or ion being studied (within Z +- 10 is pretty good). If an ion is being studied, it is preferable to give U(r) the correct limiting form.
    U(r) = U(ux) listed in the book for grid x, where x = r/u and u = 1/2 * (3pi/4)2/3 * Z-1/3.
    U(r) = -rV(r)/(2Z) with the limits of r=0 --> rV(r) = -2Z and r=infin. --> rV(r) = -2.
    Example:  1.00000 .98990 .97956 .96912 .95867 .94829 .93802 .92789 .91793 .90814
               .89853 .87983 .86182 .84445 .82769 .81154 .79598 .78099 .76657 .75268
               .73930 .71390 .69009 .66761 .64631 .62607 .60679 .58840 .57085 .55406
               .53797 .50773 .47976 .45380 .42969 .40733 .38660 .36736 .34944 .33267
               .31692 .28805 .26225 .23919 .21864 .20039 .18422 .16990 .15721 .14596
               .13595 .11904 .10541 .09427 .08507 .07740 .07095 .06551 .06088 .05692
               .05350 .04792 .04355 .04001 .03706 .03454 .03333 .03333 .03333 .03333
               .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333
               .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333
               .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333
               .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333 .03333
     
  5. line 15, Atom Description : NOTE: NCORES and NVALES independent values can be played with to create the system you want, but the total NCORES+NVALES must correctly equal the total number of subshells. Also, the values of NCORES and NVALES does not effect the calculation of the wavefunctions or energy eigen values. It only effects the calculation of the core charge density Vs. the valence charge density.
    NOTE: Empty orbitals (orbital with no electrons) are allowed by the program. Generally, this is used to include empty valence orbitals; useful for getting wavefunctions for the orbitals even though there are no electrons in that orbital.
    NOTE: In lines 16 and lines 17, the orbitals may be listed in any order. The only distinction is core Vs. valence.
    Example: (Zinc is 1s22s22p63s23p63d104s2)
             ( Zn+0 ) 30.   5   2  0.000000
             ("Zn+2") 30.   5   2  1.500000
     
  6. lines 16, "core" Orbitals Info :
    The "core" orbitals are generally orbitals with large binding energies, but the user can experiment. The information for these shells should be listed in a number of lines equaling the value given for NCORES. The information for these lines can be found in the tables in Herman and Skillman's book or a good periodic table. See Atomic Reference Information provided on this site.
    Example: (1s) 100  2.000000  -698.4000
             (2s) 200  2.000000   -85.1200
             (2p) 210  6.000000   -75.5500   Using HS Tables
             (3s) 300  2.000000    -9.7930
             (3p) 310  6.000000    -6.6610
     
  7. lines 17, "valence" Orbitals Info :
    The "valence" orbitals are all orbitals with binding energies near zero.
    Example: (3d) 320 10.000000    -1.2582
       ( Zn+0 4s) 400  2.000000    -0.6185
       ("Zn+2"4s) 400  0.500000    -0.6185
     
  8. line 18, -1 is put there visually to signify the end of data. It has no other purpose.


  9. lines 19, Comments region for notes to yourself.


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Created: Nobember 5, 1998 --- Last Updated: December 5, 2001
By Mark D. Pauli