In message <[EMAIL PROTECTED]> Sergey Lisenkov wrote:
I tried to generate Ge pseudopotential. From TM-code I found an example =
of Ge pseudo:
pe Germanium PRB 52 13283 (1995) Ecut ~ 16Ry l=3D0,1 =
(maybe 2) as local =20
tm2
n=3DGe c=3Dcar
0.0 0.0 0.0 0.0 0.0 0.0
6 3=20
4 0 2.00 0.00
4 1 2.00 0.00=20
4 2 0.00 0.00
2.68 2.68 2.68 =
=20
=20
I generate a Ge.psf and Ge.vps. But I got an error with using this =
pseudo:
atom: Called for Ge (Z =3D 32)
read_vps: ERROR: You must generate a pseudopotential
read_vps: ERROR: for each L up to 3
Stopping Program
What is wrong? Could please anybody send me a "working" Ge pseudo?
This question comes up frequently on the list. Here is a standard
answer based on one by Emilio Artacho:
-----------
Siesta normally uses Kleinman-Bylander projectors
for up to l=3. It therefore needs information about the
f channel even if empty and not too relevant in many instances.
The reason is that KB projectors are extremely cheap for
siesta (their matrix elements are tabulated and are not
integrated in the 3D grid), the tricky part of the pseudo
being the local part, that goes to the 3D grid. Because
of this, the local part is chosen to be a smooth function
(see Soler et al , JPCM 2002 for details) that does not
correspond to any angular momentum channel, and projectors
of up to l=3 are then included.
As the program says, you need to add one more line to the .inp
file in the pseudopotential generation:
4 3 0.00 0.00
The L=3 channel will then be added to the pseudopotential file.
Alternatively, if you know what you are doing, you can tell Siesta
to work with a maximum angular momentum for the KB projectors. For
example,
%block Ps.lmax
Ge 2
%endblock Ps.lmax
(See the documentation for Ps.lmax in the Siesta manual)
Prof. Alberto Garcia (http://lcdx00.wm.lc.ehu.es/~wdpgaara)
Dep. Fisica de la Materia Condensada, Facultad de Ciencias
Universidad del Pais Vasco, Apartado 644, 48080 Bilbao, SPAIN
Email: [EMAIL PROTECTED]; Tel: +34-946.012.490; Fax: +34-944.648.500
