[DFTB-Plus-User] Fwd: wfc file for Aluminum

[Johannes Frenzel]

Paulo,

On Thu, Nov 22, 2012 at 11:18 PM, Paulo Cesar Piquini
<ppiquini at gmail.com> wrote:
> Dear DFTB+ users and staff,
>
> I am trying to get some charge densities using the waveplot utility for a
> series of Al systems.
> I am using the matscie data set for the Slater-Koster parameters.
> Well, I read the posts in the mailing list and I understand that we need to
> get the data at the end of the .skf files of the matscie set of
> Slater-Koster files
>
> I am copying the data appearing at the end of the Al-Al.skf file below
> I built the attached wfc file for Al. As far as I could understand, the
> wrote the wfc file correctly.
Nope. You'll have to transpose the coefficient entries.
e.g.
Al = {
  AtomicNumber = 13
  Orbital = {
    AngularMomentum = 0
    Occupation = 2.000000
    Cutoff = 10.0
    Exponents = {
       13.00000000 4.41588000 1.50000000
    }
    Coefficients = {
-4.09243550e+00
-3.94130950e+01
-1.30495860e+02
2.65911590e+01
-2.71718630e+01
7.45180650e+01
-1.50484190e+01
1.34738100e+01
-1.25288290e+00
 }
  }

Please find attached the corrected wfc.matsci-0-3.hsd for all elements
ofthe  matsci-set.

Cheers, Johannes
>
> Everything runs fine but the charge density figures are funny, in a sense
> that there are some atoms that have no charge density, while there are some
> regions full of charge density.
> I am thinking that it is related to the data at the wfc file.
>
> I tried also to transpose the coefficients (as in a transpose matrix), as
> suggested in a previous post in this mailing list but the problems in the
> resulting charge densities are the same
>
> Could someone please help me
>
> Thanks in advance
>
> Paulo C. Piquini
>
> =================================
>
> Potential in Slaters #Next line: Z, nExponent, nCoeff #following lines as
> i=[1:nCoeff]: coeff[1:nExponent,iCoeff]
>   13 3 3
>  13.00000000 4.41588000 1.50000000
>  1.09638280e+02 -2.66407930e+02  1.69769650e+02
>  5.30631420e+02  6.98090510e+01 -1.40549410e+02
>  1.22970570e+03 -8.10850520e+02  3.58097680e+01
> Density in Slaters #Next line: Z, nExponent, nCoeff #following lines as
> i=(1:nCoeff): coeff[1:nExponent,iCoeff]
>   13 4 4
>  26.00000000 10.04645000 3.88197000 1.50000000
>  2.03096560e+04 -1.79333120e+03 -9.50963520e+02  4.95811090e+01
>  2.49438840e+04  1.92288770e+04  2.03732080e+03 -2.29091690e+01
>  1.91139930e+05 -1.01475980e+04 -1.71931950e+03  3.58735550e+00
>  1.57672510e+05  5.12621290e+04  3.54693080e+02 -1.89006580e-01
> Wave function in Slaters #Next line: Z, nExponent, nCoeff, lMax #following
> lines as bloks of (l=1:lMax+1): with block lines (i=1:nCoeff, l): with line
> entries of coeff[1:nExponent, iCoeff, l]
>   13 3 3 2
>  13.00000000 4.41588000 1.50000000
> -4.09243550e+00  2.65911590e+01 -1.50484190e+01
> -3.94130950e+01 -2.71718630e+01  1.34738100e+01
> -1.30495860e+02  7.45180650e+01 -1.25288290e+00
>  2.15173290e+00  1.27535120e+01  3.87518380e+00
>  4.99316370e+01 -1.35833910e+01 -4.72946660e+00
> -2.20069830e+02 -9.47289340e+00  5.32588090e-01
>  5.41046190e+01 -9.14156610e+00 -6.04210090e-01
> -3.72806920e+02  2.45629530e+01  1.39695670e+00
>  1.64438110e+03 -3.31428090e+00 -1.72048360e-01
>
>
>
>
> --
> Paulo Cesar Piquini
> Departamento de Física (Physics Department)
> Universidade Federal de Santa Maria (Federal University of Santa Maria)
> 97105-900
> Santa Maria, RS
> Brasil
> Phone: + 55 55 3220-8609
> Fax: + 55 55 3220-8032
> e-mail: ppiquini at gmail.com; paulo.piquini at ufsm.br.
> http://w3.ufsm.br/piquini
>
>
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>



--
--
Dr. Johannes Frenzel
Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum, 44780
Bochum, Germany
Room: NC 03/49, Phone: ++49 (0)234 322 6750, Fax : ++49 (0)234 321
4045, johannes.frenzel at theochem.rub.de
--
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