[QE-users] error regrading valence+core charge density plot

[Marcelo Albuquerque]

Hello Soumyadeep,

For valence+core charge density, try to use plot_num=21.

Anyway, I really do not know where this error comes from.
But as a suggestion, if you really need a cube file, I would try to perform
it including the spin_component variable as well, just for the sake of
a test.

Otherwise, I would change the format for the XSF one (output_format = 5).


Regards,

*       Marcelo Albuquerque*

*        Ph.D. Candidate*

*       Physics Institute *

*Universidade Federal Fluminense (UFF)*
*       Niterói/RJ - Brazil*



On Wed, Dec 16, 2020 at 8:01 AM Soumyadeep wrote:

> Hi users,
> As i am trying to get valence+core charge density plot  am getting error as
> : Error in routine punch plot(3): spin component not allowed.
> here is the input file
> &inputpp
> prefix = 'Bfo_f'
> outdir = './out6/'
> filplot = 'Bfo_allelec',
> plot_num = 17,
> /
> &plot
> nfile = 1
> iflag = 3
> output_format = 6
> file_output = 'Bfo_allelec.cube'
> /
> Kindly suggest me to get rid of it.
> Best Regards,
> Soumyakanta Panda
> Research Scholar
> Nano Magnetism and Magnetic Materials Laboratory
> IIT Bhubaneswar
>
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