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

[Victoria Morad]

Hi Xiaoming, 

Could you please guide me more in details on how to do something like that 
in cp2k? I am having a large system with 1309 orbitals and I need to 
calculate a triplet geometry but the problem is that I need to fix 
occupation at LUMO+38, not LUMO 0. In VASP it's quite straightforward, but 
in cp2k I couldn't figure out how to do it. I'm using UKS for triplet state.

Best,
Viktoria

середа, 20 березня 2019 р. 20:26:32 UTC+1 користувач Xiaoming Wang написав:
>
> Hi Matt,
>
> Yes, you are right. I figured out how to fix the occupations, but the 
> convergence is indeed very difficult. Why is like that?
> This kind of setup (I mean LIST in SMEAR section) is quite common in plane 
> wave codes like VASP and Quantum Espresso.
> However, the same setup for vasp can achieve convergence very easily. Can 
> you give me any hints on that?
>
> Best,
> Xiaoming
>
> On Wednesday, March 20, 2019 at 2:18:24 PM UTC-4, Matt W wrote:
>>
>> 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:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf 
>>>>>> Of *Xiaoming Wang
>>>>>> *Sent:* Mittwoch, 20. März 2019 14:45
>>>>>> *To:* cp2k <c... 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:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf 
>>>>>> Of *Xiaoming Wang
>>>>>> *Sent:* Dienstag, 19. März 2019 21:57
>>>>>> *To:* cp2k <c... 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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>>>>>> You received this message because you are subscribed to the Google 
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>>>>>>
>>>>>
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