[CP2K:9728] Convergence Problem of Energy Calculation

robinz... at gmail.com robinz... at gmail.com
Thu Nov 30 06:47:43 CET 2017


Thanks a lot, the problem is solved now.

On Monday, November 27, 2017 at 11:02:35 PM UTC+8, jgh wrote:
>
> Hi 
>
> to use multiple unit cells, you have to specify both, 
> CELL and TOPOLOGY. 
>
>     &TOPOLOGY 
>       MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} 
>     &END 
>     &CELL 
>       ABC 9.8528 9.8528 9.8528 
>       MULTIPLE_UNIT_CELL ${NREP} ${NREP} ${NREP} 
>     &END CELL 
>
> 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: robi... at gmail.com <javascript:> 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 11/26/2017 01:35PM 
> Subject: [CP2K:9728] Convergence Problem of Energy Calculation 
>
> Hi, Friends!Energy Calculation did not converge using PBE functional.I 
> tried to increase the max inner loop to 300 but failed.Here is my input 
> file. Thanks. 
>
>
>
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>
> [attachment "sample.inp" removed by Jürg Hutter/at/UZH] 
>
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