Density of States

yelizgurdal yeliz... at gmail.com
Mon Mar 20 12:14:10 CET 2017


Dear Rizwan,

I assume you have already checked your ../../../ directory for the 
specified file name *Fe_new_hs_dos.*
For specifying the list in &LDOS section you can use instead:
*  &LDOS*

*      COMPONENTS TRUE *
*  LIST *1..57
*&END LDOS*

So that you can get LDOS for the atomic list from 1st to 57th atoms.

Otherwise, I do not see a problem in this input file.
Best
Yeliz


On Monday, March 20, 2017 at 8:00:14 AM UTC+1, Rizwan Nabi wrote:
>
> Dear CP2K users and developers, I just want to know how to plot PDOS and 
> LDOS in cp2k. Is there any way to get required DOS states. Meanwhile, I was 
> trying to get DOS by using following lines in the &PRINT subsection of &DFT 
> as:
>
>
> *&FORCE_EVAL*
> *&DFT*
>
> *&PRINT*
> *    &PDOS   HIGH*
> *     &LDOS*
> *      COMPONENTS TRUE*
> *      LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 
> 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 
> 50 51 52 53 54 55 56 57*
> *     &END LDOS*
> *     ADD_LAST   NUMERIC*
> *     APPEND  TRUE*
> *     COMMON_ITERATION_LEVELS   1*
> *     COMPONENTS TRUE*
> *     FILENAME   ../../../Fe_new_hs_dos*
> *     NLUMO         -1*
> *     OUT_EACH_MO   -1*
> *    &END PDOS*
> *&END PRINT*
> *&END DFT*
> *&END FORCE_EVAL*
>
>
> But I am not able to get any DOS file. Would anyone please help me?
>
>
> Regards
> Rizwan Nabi 
>
>
>
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