dplot problem in real-time tddft


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Does anyone successfully run dplot in rt_tddft?
I have problems running dplot function in rt_tddft, seems like the program cannot read dplot block for rt_tddft calculation.

Quote:username

unset *
scratch /test_water/scratch
permanent /test_water/perm

start test_water

geometry "system" units angstroms nocenter noautoz noautosym
 O     0.00000000    -0.00001441    -0.34824012
H -0.00000000 0.76001092 -0.93285191
H 0.00000000 -0.75999650 -0.93290797
end
set geometry "system"
basis
* library 6-31G
end



dft
 xc pbe0
direct
vectors output wplot.movecs
end



task dft energy

unset dplot: *
dplot
 title plotplotplot
vectors wplot.movecs

limitXYZ
-5.0 5.0 10
-5.0 5.0 10
-5.0 5.0 10
spin total
gaussian
end

task dplot
unset dplot: *
 dplot
title test_water
vectors wplot.movecs

limitXYZ
-5.0 5.0 10
-5.0 5.0 10
-5.0 5.0 10
spin total
gaussian
end


rt_tddft
 tmax 5.0
dt 0.2
load vectors wplot.movecs

tag "kick_x"

field "kick"
type delta
polarization x
max 0.0001
end


 excite "system" with "kick"

 visualization
tstart 0.2
tend 3.0
dplot
end
end





task dft rt_tddft


and the output shows the dplot after dft is running well, but an error happened when running dplot in rt_tddft:

Quote:username

=== Not subtracting reference density matrix ===
Postprocessing snapshot 1, t = 0.000 au ...
rtdb_cget: array element is too small
rtdb_cget: name was <<dplot:File_Mat1>>
------------------------------------------------------------------------
DPlot: rtdb_get failed - File_Mat1 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
84: task dft rt_tddft
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation


For further details see manual section: 




0:0:DPlot: rtdb_get failed - File_Mat1:: -1




Has anyone have any idea about this?

Thanks!

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Were you able to figure it out?


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