Density of States

Rizwan Nabi rizwan... at gmail.com
Mon Mar 20 07:00:11 UTC 2017


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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