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

[Matt W]

Good luck. But if you run SCF just fixing occupations makes convergence 
very difficult...this was exactly what MOM was meant to do.

Matt

On Wednesday, March 20, 2019 at 3:20:25 PM UTC, Xiaoming Wang wrote:
>
> 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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