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

[Krack Matthias (PSI)]

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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