[CP2K-user] [CP2K:19814] revPBE0 stuck on the force calculation

[Jürg Hutter]

Hi
any updates on this problem? From your input and output I would
expect the forces to be about 4x more expensive than your first SCF
step, i.e about 1400 seconds.
If the job stalled longer, I would suggest to investigate possible memory issues.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of yl z <yzolzhang at gmail.com>
Sent: Thursday, January 25, 2024 7:12 AM
To: cp2k
Subject: [CP2K:19808] revPBE0 stuck on the force calculation

Hi all,

I run the calculation of 150 waters on Au(111) surface (6*6*4) with a CO molecule adsorbed. Everything was fine for the electronic scf calculation. However, it will stuck on the force calculation. The job is still alive but noting output. I have attached my input file and output file. Any help would be appreciated.

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