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

[Martin Konôpka]

Dear Leili,

To your 1st question: I am aware that CP2K knows some loops syntax in input
files. I am used to VIM editor which makes me easy to edit text files even
if they are very large (and I try to keep order in structure of my files
and use the diff tool to check them). Anyway, to keep your main input file
short, you can use the "@include" statement (which works similarly but not
identically as the #include in C codes). Simply put the long part with the
LDOS sections to an external file, say "ldos.inc" and then, inside the CP2K
input file, type '@include ldos.inc' (if I am not mistaken).

To your 2nd question - I was not able to find a reference to the subject
but I believe the CP2K's way to calculate PDOS and LDOS is a pretty
standard one, based on calculating overlaps of eigenstates with some
properly defined localised orbitals.

Best
Martin.

št 8. 9. 2022 o 19:08 Leili Rassouli <rassouli.leili at gmail.com> napísal(a):

> 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
>>>
>>> --
>>> You received this message because you are subscribed to the Google
>>> Groups "cp2k" group.
>>> To unsubscribe from this group and stop receiving emails from it, send
>>> an email to cp2k+uns... at googlegroups.com.
>>> To view this discussion on the web visit
>>> https://groups.google.com/d/msgid/cp2k/4144231f-6138-4f54-a893-cbadca574c1en%40googlegroups.com
>>> <https://groups.google.com/d/msgid/cp2k/4144231f-6138-4f54-a893-cbadca574c1en%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion on the web visit
> https://groups.google.com/d/msgid/cp2k/a65acfd0-c670-40ea-918c-5513ebe9531an%40googlegroups.com
> <https://groups.google.com/d/msgid/cp2k/a65acfd0-c670-40ea-918c-5513ebe9531an%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAE0%3D32aW-_-4nC%3D-j-qHqSC6OUoP_e%2BsNLiusgNfMn3HNmPwvw%40mail.gmail.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220908/5cd6d752/attachment-0001.htm>