[CP2K-user] [CP2K:17636] Mulliken Analysis for Individual Orbitals

[Leili Rassouli]

Dear Martin,
Thank you for sharing this information with me. I really appreciate it.

Regarding the Mulliken analysis of NTO, I use  Multiwfn program. I 
enter  .molden file from cp2k as an input file in  Multiwfn program for 
doing this calculation. However, I still have some problems to do this.
 
I did  PDOS/LDOS calculation and I have some questions:
1- I am working on Fe2O3 supercell with 120 atoms. Do I need to write the 
LDOS part for each atom (writing 120 times or writing a for loop in Linux 
to do that) as I want to check the relative contribution of each atom to 
the total DOS population? 
2- Do you know how PDOS is calculated in cp2k? Is the relative contribution 
based on  Mulliken analysis? 
Best,
Leili

 &LDOS
       LIST   1         ! the atom number 1
       COMPONENTS
    &END LDOS   
 &LDOS
       LIST   2         ! the atom number 2 
       COMPONENTS
    &END LDOS
 . 
 . 
 .
&LDOS
       LIST   120         ! the atom number 120 
       COMPONENTS
    &END LDOS

On Wednesday, September 7, 2022 at 9:57:38 AM UTC-4 konop... at gmail.com 
wrote:

> Dear Leili,
>
> As for the 2nd part of your question, I am not able to give an advice. As 
> for the 1st part, I am also not sure but you might perhaps try to use PDOS 
> section, something like the one shown below. 
>
> If you want to do a geometry relaxation or molecular dynamics as well, you 
> should somehow prevent calculating and printing all that information at 
> each ionic step. (It would be waste of resources.) I personally do 
> PDOS/LDOS calculations in separate runs after geometry relaxation was 
> completed.
>
> &DFT
> ..............
> ..............
> ..............
>   &PRINT
>
>     &MO_CUBES
>       NLUMO  10
>       STRIDE  2 2 2
>        WRITE_CUBE  .FALSE.
>     &END MO_CUBES
>
>     &PDOS
>        FILENAME  PDOS
>        NLUMO  10
>        COMPONENTS    ! optional
>     &END PDOS
>
>     &LDOS
>       LIST   1         ! the atom number 1
>       COMPONENTS 
>     &END LDOS
>
> .....................
> .....................
>
>     &LDOS
>        LIST   8         ! the atom number 8 say
>        COMPONENTS 
>     &END LDOS
>
>     &EACH
>       QS_SCF  0
>     &END EACH
>
>   &END PRINT
>
> &END DFT
>
> Best regards
> Martin.
>
> st 7. 9. 2022 o 15:33 Leili Rassouli <rassoul... at gmail.com> napísal(a):
>
>> Dear all, 
>> I want to print the Mulliken analysis for all occupied and unoccupied 
>> orbitals. I used PRINT_ALL and PRINT_GOP under CP2K_INPUT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / PRINT 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT.html> / 
>> MULLIKEN 
>> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/MULLIKEN.html> directory, 
>> but it doesn't print the Mulliken analysis for individual orbitals. 
>> I want to check which atomic orbital has the highest population of alpha 
>> and beta in each orbital (for the range of HOMO-10 - LUMO+10). Is there any 
>> way to print these values?
>>
>> In addition, I want to do the Mulliken analysis for Natural Transition 
>> Orbitals (NTOs). Can I use cp2k to do that? 
>>
>>  Best regards,
>> Lili
>>
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>>
>

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