[Pw_forum] LSDA bands not implemented

[Axel Kohlmeyer]

On Wed, 30 Mar 2005, Cyrille Barreteau wrote:

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

you may want to try a newer version. here is what
i found in the CVS changelog:

2005-01-05 18:42  dalcorso

        * PP/: bands.f90, cgracsc.f90:

        Bands.f90 generalized. Now it can deal with also with the LSDA,
        the noncolinear and the spin-orbit case.

pwscf-2.1.2 was released on 2005-01-17 so it may include this.
else you'll have to try the CVS version.


axel.

CB>      Program POST-PROC v.2.1    starts ...
CB>      Today is 25Mar2005 at 19: 2:37
CB> 
CB>      Reading file fe_wire.save ...
CB>      read complete
CB> 
CB>      Reading file fe_wire.save ...
CB>      read complete
CB> 
CB>      nbndx  =    15  nbnd   =    15  natomwfc =     9  npwx   =    6080
CB>      nelec  =    8.00 nkb   =    13  ngl    =    9699
CB>   warning: negative or imaginary core charge    -0.000006    0.000000
CB> 
CB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB>      from bands : error #        -2
CB>      LSDA bands not implemented
CB>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB> 
CB> 
CB> 
CB> 
CB> On Mer 30 mars 2005 10:05, Axel Kohlmeyer a écrit :
CB> > On Wed, 30 Mar 2005, Cyrille Barreteau wrote:
CB> >
CB> >
CB> > dear cyrille,
CB> >
CB> > CB>  Dear all,
CB> > CB>
CB> > CB> I was trying to calculate the band structure of a spin polarized
CB> > CB> system. The self consistent (pw.x scf with special
CB> > CB> k points)  and non self-consistent (pw.x nscf with k point line)
CB> > CB> run perfectly. However when I want to extract the band structure
CB> > CB> with bands.x I get the following error message:
CB> >
CB> > when reporting this kind of problem, please always state
CB> > which version of the software you are using.
CB> >
CB> > CB>
CB> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB> > CB>      from bands : error #        -2
CB> > CB>      LSDA bands not implemented
CB> > CB>
CB> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
CB> > CB>
CB> > CB> The code gives me an output which is made of the spin-up
CB> > CB> eigenvalues only...
CB> > CB>
CB> > CB> What is the problem here?
CB> >
CB> > well, i have not witten that code, or have run it in
CB> > this configuration, but what part of the error message
CB> > is not clear to you?
CB> >
CB> > your version of bands.x has obviously not been programmed
CB> > to handle spin polarized calculations. the results, that
CB> > you get are just from the first set of data available
CB> > (which happens to be the spin-up case).
CB> >
CB> > regards,
CB> > 	axel.
CB> >
CB> > CB>
CB> > CB>   thanks
CB> > CB>       Cyrille
CB> > CB>
CB> > CB>
CB> >
CB> > --
CB> >
CB> > =======================================================================
CB> > Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
CB> > Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
CB> > Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
CB> > D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
CB> > =======================================================================
CB> > If you make something idiot-proof, the universe creates a better idiot.
CB> >
CB> > _______________________________________________
CB> > Pw_forum mailing list
CB> > Pw_forum at pwscf.org
CB> > http://www.democritos.it/mailman/listinfo/pw_forum
CB> >
CB> 
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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.