need help in TDDFPT

[周子鉴]

Dear cp2k users/developers

I want to run TDDFPT unrestricted calculation on periodic system. But I find RES_ETYPE keyword in manual and it seems like only restricted calculation is possible. So I wonder if unrestricted calculation is accessible. Can I carry out the unrestricted one in TDDFPT by using UKS in DFT section and just not specifying the RES_ETYPE keyword in TDDFPT?

Thanks in advance

Zijian Zhou 

[Jürg Hutter]

Hi

please use the new TDDFPT code available in newer versions of CP2K.
You can find example inputs in the tests/QS directory, e.g.

tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of 周子鉴 <z1015...@gmail.com>
Sent: Wednesday, November 30, 2022 8:02 AM
To: cp2k
Subject: [CP2K:18115] need help in TDDFPT

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[zijian zhou]

Dear JH

Thank you very much. I will try it soon

Best,

zijian zhou