R_LDOS

Marcella Iannuzzi marci... at gmail.com
Fri Aug 17 10:43:30 CEST 2018


Dear Andres,

This specific feature is not available. However, you could maybe obtain 
what you need by printing the cube files of the wave functions within that 
energy range, and then combine them to get the corresponding density.
best,
Marcella


On Thursday, August 16, 2018 at 6:57:07 PM UTC+2, Andres Ortega wrote:
>
> Dear CP2K Users, 
>
> I was wondering if you could help with a doubt. 
>
> I am trying to compute the local PDOS, projected on 3D volume in real 
> space. 
>
> initially I used this to print 
>
>  &PRINT
>
>         &PDOS
>
>         COMPONENTS
>         &R_LDOS
>         LIST 1..184
>         ERANGE -0.105 -0.095
>         XRANGE 0 31.556
>         YRANGE 0 6.654
>         ZRANGE 0 17.264
>         &END R_LDOS
>         &R_LDOS
>         LIST 1..184
>         ERANGE -0.09 -0.085
>         XRANGE 0 31.556
>         YRANGE 0 6.654
>         ZRANGE 0 17.264
>         &END R_LDOS
>
>
>         FILENAME RDOS
>         &END PDOS
>   &END PRINT
>
> However i only got a .pdos file with the MO within this range of energies 
> I selected. 
> I was wondering if instead I can get a .cube file to properly obtain the 
> projected on 3D volume
> Could you point out my mistake?
>
>
> thank you for your help 
>
>
> Best, 
>
> Andres O.
> EPFL-Sion   LSMO
>
>
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