About Herman Skillman input files

The present form of input files is commented and a detail instruction of how to construct them is given

at the end of this text.

Read this carefully and try to construct your own input file.

Here are the read lines of the program 

c     read heading card.                                               
      read(*,1058) outname
      read  (*,1021)                                                   
c     read control cards and input potentials. calculate trial potential
      read  (*, *)key,tol,thresh,mesh,ipratt,maxit,nocopy,kut         
      read(*,*) LimMesh
 7    read  (13,1010)(ru2(m),m=1,441)                                   
      read  (14,1010)(ru3(m),m=1,441)                                   
c     read in atomic potential                                        
 8    read  (5,1001)(ru2(m),m=1,437,4)                                 
 9    read  (14,1010)(ru3(m),m=1,441)                                 
 10   read  (5, *)z,ncores,nvales,ion                               
 13   read  (5,*)(nnlz(i),wwnl(i),ee(i),i=1,ncspvs)
We do not touch the lines which have to do with the trial potential.
But the first line is the identification, of which
the first four letters
are used as a name of the output files. This you should modify. The important thing are the line 
 
10   read  (5, *)z,ncores,nvales,ion
and the following lines.

Here Study the example inputs below.

The following lines, specifying the individual orbitals must be in agreement with the specified z,ncores,nvales,ion. 
  read  (5,*) nnlz(i),wwnl(i),ee(i)
i.e. for the first ncores, with the first three digits nnlz being

n, l, m ( without commas and spaces, i.e. 100 or 200 or 210 etc...)

the second entry must be 2 (2 l + 1 )

The last negative number is the gues of energy.

It must be 
 (z/n)^2 * small
where small gets smaller and smaller for less bound shells.

The following nvales lines can be unfilled. See the examples

NOTE THAT THE LAST LINE is always 
-1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0

The Aluminium input

Alum  
  Alluminium file   ( only four letters are used for filenames )
 0,0.001,0.00001,441,1,40,0,0,0,0
 320
 1.00000 .99171 .98318 .97448 .96567 .95680 .94789 .93899 .93012 .92129
  .91254 .89528 .87840 .86196 .84597 .83042 .81531 .80061 .78631 .77239
  .75883 .73273 .70790 .68429 .66187 .64062 .62053 .60155 .58361 .56663
  .55051 .52049 .49296 .46751 .44388 .42191 .40148 .38252 .36492 .34861
  .33350 .30650 .28323 .26306 .24541 .22983 .21594 .20346 .19216 .18188
  .17252 .15627 .14302 .13249 .12426 .11780 .11262 .10829 .10448 .10104
  .09782 .09188 .08645 .08100 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
 13, 4, 1, 0             
 100,   2,  -100.0
 200,   2,    -9.0
 210,   6,    -5.3
 300,   2,    -0.7
 310,   1,    -0.3
-1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0

The carbon input

carb 
    this is a normal carbon
 0,0.001,0.00001,441,1,40,0,0,0,0
 320
 1.00000 .99171 .98318 .97448 .96567 .95680 .94789 .93899 .93012 .92129
  .91254 .89528 .87840 .86196 .84597 .83042 .81531 .80061 .78631 .77239
  .75883 .73273 .70790 .68429 .66187 .64062 .62053 .60155 .58361 .56663
  .55051 .52049 .49296 .46751 .44388 .42191 .40148 .38252 .36492 .34861
  .33350 .30650 .28323 .26306 .24541 .22983 .21594 .20346 .19216 .18188
  .17252 .15627 .14302 .13249 .12426 .11780 .11262 .10829 .10448 .10104
  .09782 .09188 .08645 .08100 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
  .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692 .07692
 6, 2, 1, 0
 100,   2,  -18.0
 200,   2,    -3.0
 210,   2,    -0.3
-1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0

How to construct a new input file?

Configurations of all atoms of the periodic system

  1. copy one of the examples into the editor
  2. edit the identification (1. line) and the comment (2.line)
  3. change the line z,ncores,nvales,ion ......
  4. change the following lines as described above
  5. leave the last line unchanged
If you make a mistake in the counting, the program might stop, or complain or hang, or even crash. But no problems, check it and try again. The crashes are gentle.