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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