[CP2K-user] [CP2K:11446] LIST method in SMEAR section

[Matt W]

This is more or less what the Maximum Overlap Method does ( MOM 
<https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MOM.html> 
). The code there might be worth a look.

However, we have had very little success with it for solid state systems 
(or anything more complex than a simple peptide).

Matt

On Wednesday, March 20, 2019 at 2:21:07 PM UTC, Xiaoming Wang wrote:
>
> Hi Matthias,
>
> Thanks for your confirmation.
>
> Best,
> XIaoming
>
> On Wednesday, March 20, 2019 at 10:18:42 AM UTC-4, Matthias Krack wrote:
>>
>> Hi Xiaoming
>>
>>  
>>
>> Technically, it should be possible like for RKS to impose fixed 
>> occupation patterns both for alpha and beta spin orbitals in the case of 
>> UKS.
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Xiaoming 
>> Wang
>> *Sent:* Mittwoch, 20. März 2019 14:45
>> *To:* cp2k <cp... at googlegroups.com>
>> *Subject:* Re: [CP2K:11446] LIST method in SMEAR section
>>
>>  
>>
>> Hi Matthias,
>>
>>  
>>
>> Thanks for your reply. I'm dealing with condensed systems but with very 
>> localized states. I'd like to use the fixed occupation to simulated 
>> approximate excited states. Although the excited triplet state can be 
>> obtained by using MULTIPLICITY 3, i cannot calculated the transition dipole 
>> moment directly from the unoccupied beta to occupied alpha. ROKS is what I 
>> need, but in ROKS the orbitals are not well defined. So I will need the 
>> LIST method in SMEAR section. Could you please confirm that the LIST should 
>> also work for LSD? In that case, I can modify the code and add a second 
>> list for beta spin. I guess for that purpose in set_mo_occupation_2 the 
>> aufbau part should be neglected, right?
>>
>>  
>>
>> Best,
>>
>> Xiaoming
>>
>>
>> On Wednesday, March 20, 2019 at 6:29:03 AM UTC-4, Matthias Krack wrote:
>>
>> Hi Xiaoming
>>
>>  
>>
>> The method LIST for SMEAR is not working/implemented with LSD, since only 
>> one LIST of occupations can be specified in the input. You can only merge 
>> the lists from your LSD case using RKS, which results in
>>
>> LIST 2 2 2 1 1
>>
>> Though this smearing method might be useful for specific applications 
>> like atomic calculations, I doubt that it is well suited for applications 
>> in general.
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Xiaoming 
>> Wang
>> *Sent:* Dienstag, 19. März 2019 21:57
>> *To:* cp2k <cp... at googlegroups.com>
>> *Subject:* [CP2K:11434] LIST method in SMEAR section
>>
>>  
>>
>> Hello,
>>
>>  
>>
>> Could anyone please tell me how to properly set the list for LSD 
>> calculations? 
>>
>> For example, if I have 8 electrons, I want to push one electron up, then 
>> for 
>>
>> spin-restricted calculations, the following works.
>>
>>  
>>
>> ADDED_MOS 1
>>
>> &SMEAR
>>
>>  SMEAR_METHOD LIST
>>
>>  LIST 2 2 2 0 2
>>
>> &END SMEAR
>>
>>  
>>
>> For LSD case, I changed the setup to :
>>
>>  
>>
>> LSD
>>
>> ADDED_MOS 1
>>
>> &SMEAR
>>
>>  SMEAR_METHOD LIST
>>
>>  LIST 1 1 1 0 1 1 1 1 1 0
>>
>> &END SMEAR
>>
>>  
>>
>> However, the above setup didn't work.
>>
>>  
>>
>> Another question is how to handle thousands of  states with occupations 
>> of 1?
>>
>> Since it is a very lengthy list, is there a handy way for that?
>>
>>  
>>
>> Best,
>>
>> Xiaoming
>>
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