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

[Xiaoming Wang]

Hi Matt,

Thanks for your information. I have tried MOM for several solid systems but 
never success either. 
I think the LIST in SMEAR section (if LSD is possible) should do all the 
work MOM does and should
also have no convergence issues.

Best,
Xiaoming

On Wednesday, March 20, 2019 at 10:47:22 AM UTC-4, Matt W wrote:
>
> 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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>>
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