[Pw_forum] LSDA bands not implemented

Axel Kohlmeyer axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Wed Mar 30 10:05:05 CEST 2005

On Wed, 30 Mar 2005, Cyrille Barreteau wrote:

dear cyrille,

CB>  Dear all,
CB> I was trying to calculate the band structure of a spin polarized
CB> system. The self consistent (pw.x scf with special
CB> k points)  and non self-consistent (pw.x nscf with k point line)
CB> run perfectly. However when I want to extract the band structure
CB> with bands.x I get the following error message:

when reporting this kind of problem, please always state
which version of the software you are using.

CB> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB>      from bands : error #        -2
CB>      LSDA bands not implemented
CB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB> The code gives me an output which is made of the spin-up
CB> eigenvalues only...
CB> What is the problem here?

well, i have not witten that code, or have run it in
this configuration, but what part of the error message 
is not clear to you?

your version of bands.x has obviously not been programmed
to handle spin polarized calculations. the results, that
you get are just from the first set of data available
(which happens to be the spin-up case).


CB>   thanks
CB>       Cyrille


Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
If you make something idiot-proof, the universe creates a better idiot.

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