[Pw_forum] LSDA bands not implemented

[Cyrille Barreteau]

I am using version 2.1, see the output of band.x:

     Program POST-PROC v.2.1    starts ...
     Today is 25Mar2005 at 19: 2:37

     Reading file fe_wire.save ...
     read complete

     Reading file fe_wire.save ...
     read complete

     nbndx  =    15  nbnd   =    15  natomwfc =     9  npwx   =    6080
     nelec  =    8.00 nkb   =    13  ngl    =    9699
  warning: negative or imaginary core charge    -0.000006    0.000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from bands : error #        -2
     LSDA bands not implemented
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%




On Mer 30 mars 2005 10:05, Axel Kohlmeyer a écrit :
> On Wed, 30 Mar 2005, Cyrille Barreteau wrote:
>
>
> dear cyrille,
>
> CB>  Dear all,
> CB>
> 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>
> CB> The code gives me an output which is made of the spin-up
> CB> eigenvalues only...
> CB>
> 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).
>
> regards,
> 	axel.
>
> CB>
> CB>   thanks
> CB>       Cyrille
> CB>
> CB>
>
> --
>
> =======================================================================
> 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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