From NWChem
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| 7:32:23 AM PDT - Mon, Jun 22nd 2015 |
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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://www.nwchem-sw.org/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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