[CP2K-user] [CP2K:17489] Re: How to add MOS independently for spin up and spin down

[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.
[image: Xnip2022-08-15_19-42-06.jpg]

Regards,
Hongyang

在2022年8月15日星期一 UTC+10 19:40:25<jgh> 写道：

> 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... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> ma455... at gmail.com <ma455... at 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... at 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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