[CP2K-user] [CP2K:18851] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene

[Krack Matthias]

Hi Zac

It is common practice to converge the system first using GGA and to use the wavefunction restart file for a consecutive run with HFX (SCF_GUESS RESTART).
You should also consider the warning about the cutoff radius.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Zac Smith <qingxinzhang6 at gmail.com>
Date: Thursday, 25 May 2023 at 07:49
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18849] Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene
Dear All,
I ran single point energy calculations using the hybridized functional HSE06, and the input file was a 1x1x1 system with a pentacene structure consisting of 72 atoms( 2 x C22H14 )and a basis set of 6-31G*. But the output file shows that it is difficult to complete the convergence. Do you have any suggestions? I attach the input and output files for your reference.


Have a good day
Zac
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