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

stclair leili... at gmail.com
Thu Jun 9 20:24:29 UTC 2016


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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