[CP2K-user] No Max and RMS Force section updated in the output file for CI-NEB with PBE0 functional

[Jincheng Liu]

Hi   stclair,

Did you solve it? I meet the same problem that there is no Force and 
Displacement in output.

thanks,
liujc  

在2016年6月10日星期五 UTC+8 上午4:24:30<stclair> 写道：

> Dear CP2K Developer and Users,
>
> I did some NEB calculation with PBE or BLYP functional and can get them 
> done normally. But when I switch to PBE0 functional, the following section 
> cannot be found in the output file.
>
>  *******************************************************************************
>  RMS DISPLACEMENT =   0.00024     [ 0.00010]                        ( NO)
>  MAX DISPLACEMENT =   0.00152     [ 0.00020]                        ( NO)
>  RMS FORCE        =   0.00024     [ 0.00030]                               
> (YES)
>  MAX FORCE        =   0.00152     [ 0.00080]                               
> ( NO)
>
>  *******************************************************************************
>
> The section shown above contains RMS Forces and Max Forces. I usually 
> check these data to see if the job is close to converge.
> But now I can only see the following section.
>
>
>  *******************************************************************************
>  BAND TYPE                     =                                         
>  CI-NEB
>  BAND TYPE OPTIMIZATION        =                                           
>    SD
>  STEP NUMBER                   =                                           
>   249
>  NUMBER OF NEB REPLICA         =                                           
>     7
>  DISTANCES REP =        2.408814        2.610605        3.105910       
>  3.235704
>                         4.600176        4.229345
>  ENERGIES [au] =     -105.839709     -105.840408     -105.838977     
> -105.786726
>                      -105.534066     -105.709358     -105.853549
>  BAND TOTAL ENERGY [au]        =                             
> -740.33730719583684
>
>  *******************************************************************************
> I have attached the input file I used. I will greatly appreciate if 
> somebody can give me some suggestion.
>
> Thanks!
>
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