How to add MOS independently for spin up and spin down

[ma455...@gmail.com]

Hi,

I'm a newbie using cp2k/9.1.0. I tried to use LSD and ADDED_MOS to add the MOS independenly for spin up and spin down. But based on the output file, it seems 9 MOS are added both in spin up and spin down rather than 9 MOS for spin up and 10 for spin down as what I set in the input file. I'm wondering did I make any mistake in the input file? How could I add different number of MOS on spin up and down states?

Best,

Hongyang

[ma455...@gmail.com]

Hi,

I was wondering anyone have experienced this issue? If the numbers of orbitals of spin-up and spin-down are different, then g-tensor calculation would be terminated.. So adding MOS independently for spin-up and spin-down would be necessary.

Thanks,

Hongyang

[Jürg Hutter]

ADDED_MOS {Integer} ...
Number of additional MOS added for each spin. Use -1 to add all available. alpha/beta spin can be specified independently (if spin-polarized calculation requested).
This keyword cannot be repeated and it expects a list of integers.
Default value: 0

For UKS calculations this means for example

ADDED_MOS 10 11

or to make it simple use -1 to get all states.

regards

JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of ma455...@gmail.com <ma455...@gmail.com>
Sent: Monday, August 15, 2022 2:08 AM
To: cp2k
Subject: [CP2K:17477] Re: How to add MOS independently for spin up and spin down

Hi,

I was wondering anyone have experienced this issue? If the numbers of orbitals of spin-up and spin-down are different, then g-tensor calculation would be terminated.. So adding MOS independently for spin-up and spin-down would be necessary.

Thanks,
Hongyang

在2022年7月28日星期四 UTC+10 11:00:45<ma455...@gmail.com> 写道：
Hi,

I'm a newbie using cp2k/9.1.0.<http://9.1.0.> I tried to use LSD and ADDED_MOS to add the MOS independenly for spin up and spin down. But based on the output file, it seems 9 MOS are added both in spin up and spin down rather than 9 MOS for spin up and 10 for spin down as what I set in the input file. I'm wondering did I make any mistake in the input file? How could I add different number of MOS on spin up and down states?

Best,
Hongyang

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[ma455...@gmail.com]

Dear Prof. Hutter,

I did use "ADDED_MOS 9 10" in the input file. But as seen in the output file, the numbers of added_mos for spin-up and spin-down are both nine.

Regards,

Hongyang