[CPMD-list] PP

[Ari P Seitsonen]

Dear Zhihui,

   A short explanation:

&POTENTIAL:
   1st column: radius
   2nd column: semi-local potential for s channel
   3rd column: semi-local potential for p channel
   4th column: semi-local potential for d channel
   5th column: semi-local potential for f channel
      etc


&WAVEFUNCTION:
   1st column: radius
   2nd column: pseudo wave function for s channel * radius
   3rd column: pseudo wave function for p channel * radius
   4th column: pseudo wave function for d channel * radius
   5th column: pseudo wave function for f channel * radius
      etc

&ATDENS
   1st column: radius
   2nd column: density

Please notice the section &WAVEFUNCTION: The function is normalised so 
that integral of the f(r)^2 [f(r) = the f:th column] is equal to 1, i.e. 
the factor r^2 from the radial integration is included in the function 
itself. [This way the r * all-electron wave functions for the s channel 
would also go to zero at the origin, thus it is easy to present on a 
logarithmic grid instead of highly peaked function.]

   Hopefully this helps something.

     Greetings from Finland,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Thu, 20 Jul 2006, GU ZHIHUI wrote:

> Dear all,
>
> When I generate the pseudopotential of the atom by ATOMC, the file gives
> three parts of digital data in which one is potential, one is wavefunction,
> and another one is ATDENS. Each part of data includes some columns of data.
>
> Could anyone tell me what the each column data stands for in each data part?
> Following is a sample:
>
> &POTENTIAL
>   763
> 0.80128205E-04      -0.23956688E+02 -0.23942184E+02 -0.29221458E+02
> -0.49135861E+02
> 0.81530449E-04      -0.23956688E+02 -0.23942184E+02 -0.29221458E+02
> -0.49135861E+02
> 0.82957232E-04      -0.23962513E+02 -0.23948009E+02 -0.29227283E+02
> -0.49141686E+02
> 0.84408983E-04      -0.23939802E+02 -0.23925297E+02 -0.29204571E+02
> -0.49118975E+02
> 0.85886140E-04      -0.23915350E+02 -0.23900845E+02 -0.29180120E+02
> -0.49094523E+02
> 0.87389148E-04      -0.23922055E+02 -0.23907550E+02 -0.29186825E+02
> -0.49101228E+02
> 0.88918458E-04      -0.23920218E+02 -0.23905714E+02 -0.29184988E+02
> -0.49099391E+02
> 0.90474531E-04      -0.23920724E+02 -0.23906219E+02 -0.29185493E+02
> -0.49099897E+02
> 0.92057835E-04      -0.23920586E+02 -0.23906082E+02 -0.29185356E+02
> -0.49099759E+02
> 0.93668847E-04      -0.23920626E+02 -0.23906121E+02 -0.29185395E+02
> -0.49099799E+02
> 0.95308052E-04      -0.23920616E+02 -0.23906112E+02 -0.29185386E+02
> -0.49099789E+02
> ...............................
> &END
> &WAVEFUNCTION
>   763
> 0.80128205E-04       0.88734400E-05  0.17666252E-09  0.22589226E-12
> 0.23716948E-15
> 0.81530449E-04       0.90287252E-05  0.18289981E-09  0.23796035E-12
> 0.25421225E-15
> 0.82957232E-04       0.91867279E-05  0.18935732E-09  0.25067317E-12
> 0.27247970E-15
> 0.84408983E-04       0.93474956E-05  0.19604282E-09  0.26406516E-12
> 0.29205982E-15
> 0.85886140E-04       0.95110768E-05  0.20296435E-09  0.27817261E-12
> 0.31304697E-15
> 0.87389148E-04       0.96775206E-05  0.21013026E-09  0.29303373E-12
> 0.33554224E-15
> 0.88918458E-04       0.98468772E-05  0.21754918E-09  0.30868880E-12
> 0.35965399E-15
> 0.90474531E-04       0.10019198E-04  0.22523002E-09  0.32518023E-12
> 0.38549839E-15
> 0.92057835E-04       0.10194534E-04  0.23318205E-09  0.34255270E-12
> 0.41319995E-15
> 0.93668847E-04       0.10372938E-04  0.24141483E-09  0.36085328E-12
> 0.44289212E-15
> 0.95308052E-04       0.10554464E-04  0.24993829E-09  0.38013154E-12
> 0.47471794E-15
> 0.96975943E-04       0.10739167E-04  0.25876267E-09  0.40043974E-12
> 0.50883073E-15
> ................................
> &END
> &ATDENS
>   763
> 0.80128205E-04      0.19100396E+07
> 0.81530449E-04      0.18449030E+07
> 0.82957232E-04      0.17819877E+07
> 0.84408983E-04      0.17212180E+07
> 0.85886140E-04      0.16625206E+07
> 0.87389148E-04      0.16058249E+07
> 0.88918458E-04      0.15510627E+07
> 0.90474531E-04      0.14981680E+07
> ..............
> &ENDS
>
> By the way, Could anyone gives me some suggestions about the R cutoff for
> valence orbitals and R core cutoff??
>
> Many thanks!!
>
>
> Zhihui Gu
>
>