Table of Contents

About Muffin-Tin Potential Atomic Structure Input File WF.POT.DAT

We shall go over what goes into inputting the appropriate predetermined muffin-tin potential.  This is option four of the four options for inputting the lattice atomic structure data.  It is reserved for calculations determining the scattering phase shifts, only. NOTE: It can only read the potential for a single atom. This is taken to be the first atom listed in the xt.dat file and will output meaningful phase shifts for that atom, alone.

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

      DO 11 IR=1,NR
      READ(4,100)WFN
      READ(4,*)VINT
      READ(4,*)NTAB
      DO 535 IX=1,NTAB
 535  READ(4,*) WK1(IX),WK2(IX)

 100  FORMAT(9A8)




line01    [WFN] line02    [VINT] line03    [NTAB] line04    { [WK1(1)] [WK2(1)] } line04.1  { [WK1(2)] [WK2(2)] } line04.2  {        ...        }

II. Discussion of the details of each input line

Using Zinc Centered ZincOxide for Example Input

  1. line 01, Type of File :

  2. WFN - 8 character descriptive for type of file.  For this option, it must be POTENTIA to define the input as the pre-determined muffin-tin potential for a single atom.
    Example:  POTENTIA
  3. line 02, Muffin-Tin Zero Value :

  4. VINT - value of the muffin-tin zero, in Rydbergs.
    Example:  0.0000000
  5. line 03, Number of Data Points :

  6. NTAB - number of tabulated points of potential. This value should be large enough to at least contain data out to the muffin-tin radius.
    Example:  217
  7. lines 04, Muffin-Tin Potential :
  8. Example:    0.0000000E+00 -3.0000000E+01
                7.1232318E-04 -2.9921232E+01
                1.4246464E-03 -2.9842025E+01
                2.1369695E-03 -2.9762466E+01
                2.8492927E-03 -2.9682631E+01
                3.5616159E-03 -2.9602595E+01
                4.2739389E-03 -2.9522421E+01
                4.9862619E-03 -2.9442175E+01
                5.6985850E-03 -2.9361908E+01
                            ...
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Created: April 9, 1999 ---- Last Updated: April 12, 1999
By Mark D. Pauli