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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