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

ma...@gmail.com ma455... at gmail.com
Fri May 7 09:37:47 UTC 2021

Dear Augustin,

I actually have tried lowering EPS_SCHWARZ to even 1E-16, but the SCF still 
didn't converge. 
The calculation was run using GAPW without ADMM. I didn't use ADMM in this 
calculation. But it is quite weired that pob-TZVP with GAPW cannot 
converge. I don't know what is the reason causing instability.


在2021年5月7日星期五 UTC+10 下午6:29:13<Augustin Bussy> 写道:

> 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
> ----... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "ma... at gmail.com" 
> Sent by: c... 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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> [attachment "si-b-01-out.txt" removed by Augustin Bussy/at/UZH]
> [attachment "si-b-01-inp.txt" removed by Augustin Bussy/at/UZH]
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