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

[Xiaoming Wang]

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 <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Xiaoming Wang
> *Sent:* Mittwoch, 20. März 2019 14:45
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *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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