[CP2K-user] [CP2K:15305] Convergence issue for GAPW without ADMM

[august... at chem.uzh.ch]

Dear Hongyang,

In condensed systems, there is generally less tolerance to screening. I would try lowering EPS_SCHWARZ. Note that the ADMM basis set you are currently using is meant to be used with the MOLOPT basis, which is not all-electron. For the use of ADMM in an all-electron setting, I would recommand the pcseg basis set family (and corresponding admm) by Jensen, available on Basis Set Exchange.

Best,
Augustin


-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "ma... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 05/07/2021 03:00AM
Subject: [CP2K:15305] Convergence issue for GAPW without ADMM

Hi,

I'm a new user of cp2k 8.1. I'm currently using ALL electron basis set and GAPW method to do a simple Si supercell calculation. But without ADMM, the SCF process does not converge. I do not want to use ADMM in this case because, firstly, the speed is slower than calculations without ADMM and, secondly, the accuracy is slightly decreased. Could someone please provide some suggestions on solving this? Thanks!

Regards,
Hongyang  
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