[CP2K:10630] Broyden Mixing - K Points and Smear for Surface Energy Calculations

[Jonathan Kaufman]

Juerg,

Thank you for your help. I was able to get the run to work as well.

Jonathan

On Thursday, August 16, 2018 at 7:33:42 AM UTC-4, jgh wrote:
>
> Hi 
>
> please use the MIXING section in SCF. This input works fine for me 
> with 4x4x4 kpoints. 
>
>     &SCF 
>       ADDED_MOS 32 
>       SCF_GUESS ATOMIC 
>       EPS_SCF 1.0E-8 
>       MAX_SCF 100 
>       &SMEAR ON 
>         ELECTRONIC_TEMPERATURE 1000.0E+0 !Kelvin 
>         METHOD FERMI_DIRAC 
>       &END SMEAR 
>       &MIXING 
>         METHOD BROYDEN_MIXING 
>       &END 
>     &END SCF 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> 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: "Jonathan Kaufman" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 08/15/2018 09:50PM 
> Subject: [CP2K:10630] Broyden Mixing - K Points and Smear for Surface 
> Energy Calculations 
>
> Hi Everyone, 
>
>  I am using cp2k 5.1 and I am attempting to run surface energy 
> calculations however I have run into a few issues. The first issue I am 
> having is I am trying to use Broyden mixing and multiple k points. This 
> causes an error "Method not implemented for k-points". Unfortunately it 
> appears this is the case for every mixing method outside of Direct_P 
> mixing. Is there a way to use Broyden mixing with multiple k points or can 
> it only be run with a single gamma point? I attached the input file and 
> output file for this run (the output is hafnia.SE.Broy.Kpoints.out). 
>
> Although this initial calculation was done on a single unit cell with full 
> periodicity and will converge nicely (see output file hafnia.SE.Broy.out 
> commented out smear and k points sections) I will want to run calculations 
> with smearing because of surface interface. I do not understand why using 
> an effective electronic temperature of 1 K cannot converge for a 
> calculation that with absolutely no smearing converges very quickly. (see 
> output file hafnia.SE.Broy.Smear.out). 
>
> Thank you, 
> Jonathan Kaufman   
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> [attachment "attachments.inp.out.Broyden.zip" removed by Jürg 
> Hutter/at/UZH] 
>
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