[DFTB-Plus-User] wfc file for Aluminum

[Paulo Cesar Piquini]

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.

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121122/49a99dae/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: wfc.matsci-0-3.hsd
Type: application/octet-stream
Size: 1082 bytes
Desc: not available
URL: <http://www.dftb-plus.info/pipermail/dftb-plus-user/attachments/20121122/49a99dae/attachment.obj>