[CP2K-user] [CP2K:17637] Mulliken Analysis for Individual Orbitals

[Martin Konôpka]

PS Sorry for my mistype: I am NOT aware of such a syntax.

št 8. 9. 2022 o 22:27 Martin Konôpka <konopka2010 at gmail.com> napísal(a):

> 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
>>>>
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>

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