How to add MOS independently for spin up and spin down
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ma455...@gmail.com
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Jul 27, 2022, 9:00:45 PM7/27/22
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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?
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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
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Aug 15, 2022, 5:40:25 AM8/15/22
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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
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.
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?