[CP2K-user] [CP2K:11434] LIST method in SMEAR section

[Xiaoming Wang]

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 <javascript:> <cp... at googlegroups.com 
> <javascript:>> *On Behalf Of *Xiaoming Wang
> *Sent:* Dienstag, 19. März 2019 21:57
> *To:* cp2k <cp... at googlegroups.com <javascript:>>
> *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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