[CP2K-user] [CP2K:18303] TDDFPT calculation occurs an error by using HSE06+OT. Derivatives bigger than 1 do not work correctly.

[Jürg Hutter]

Hi

please use the libxc implementation of the HSE functional

      &XC_FUNCTIONAL
        &HYB_GGA_XC_HSE06
        &END HYB_GGA_XC_HSE06
      &END XC_FUNCTIONAL

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of gswylq gswylq <gswylq at gmail.com>
Sent: Tuesday, January 10, 2023 8:15 AM
To: cp2k
Subject: [CP2K:18301] TDDFPT calculation  occurs an error by using HSE06+OT. Derivatives bigger than 1 do not work correctly.

Dear everyone, I am calculating the TDDFPT using HSE06+OT. But an error occurs (derivatives bigger than 1 do not work correctly. xc/xc_xwpbe.F:203).  The input and output files are given as a  attachment.

I hope you give some help about the error.

Thank you very much.
We look forward to your reply.

Gswylq Li




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