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

[Krack Matthias (PSI)]

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<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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