[CP2K-user] [CP2K:17477] Re: How to add MOS independently for spin up and spin down

ma455...@gmail.com ma455173220 at gmail.com
Mon Aug 15 00:08:08 UTC 2022


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.


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. 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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