Dear JH<br><div>Thank you very much. I will try it soon</div><div>Best,</div><div>zijian zhou</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年12月1日星期四 UTC+8 17:51:32<jgh> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>please use the new TDDFPT code available in newer versions of CP2K.
<br>You can find example inputs in the tests/QS directory, e.g.
<br>
<br>tests/QS/regtest-tddfpt/NO_tddfpt-s-1.inp
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of 周子鉴 <<a href data-email-masked rel="nofollow">z1015...@gmail.com</a>>
<br>Sent: Wednesday, November 30, 2022 8:02 AM
<br>To: cp2k
<br>Subject: [CP2K:18115] need help in TDDFPT
<br>
<br>Dear cp2k users/developers
<br>
<br>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?
<br>
<br>Thanks in advance
<br>Zijian Zhou
<br>
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