[CP2K:9897] failed to converge for system with one lattice vector very long

[Xiaoming Wang]

Hi,

Thanks for your comments.

Best,
Xiaoming

On Tuesday, January 23, 2018 at 7:10:09 AM UTC-5, jgh wrote:
>
> Hi 
>
> there is not much to say without more details. 
> In general, use more robust convergence methods. 
> Especially for the first time when starting from an ATOMIC initial 
> guess. This would be CG with linesearch in OT, or mixing methods 
> with diagonalization. 
>
> regards 
>
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: Xiaoming Wang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 01/23/2018 12:35AM 
> Subject: [CP2K:9897] failed to converge for system with one lattice vector 
> very long 
>
> Hello, 
>
> I found the SCF hard to converge for systems with one lattice vector very 
> long. For example, my system is 15*15*100 (a*b*c) Ang, but still fully 
> periodic. I could manage to get SCF easily converged by reducing the c. 
> However, is there any strategy to get this extreme case work? 
>
> Best, 
> Xiaoming   
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