From NWChem
Viewed 1576 times, With a total of 2 Posts
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| 11:46:37 AM PDT - Tue, May 3rd 2011 |
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Hi, all. I'm having an issue with getting Gaussian Cube files at the multipl iterations. I got the sigle .cube file using the following directive: set pspw dplot:iteration list 3. But It doesn't work when I specified multiple iterations to get Gaussian cube files. I think I miss something, but cannot figure it out. This is an input file I'm working on.
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title "test"
start test
MEMORY 6400 mb hardfail
geometry noautosym noautoz print
system crystal
lat_a 10.0
lat_b 10.0
lat_c 10.0
alpha 90.0d0
beta 90.0d0
gamma 90.0d0
end
Si -0.194394904459 -0.194394904459 -0.216392512762
Si -0.194394904459 -0.194394904459 0.030913216109
end
pspw
simulation_cell
ngrid 10 10 10
end
cutoff 29
ewald_ncut 8
xc xperdew91
dos
mulliken
DPLOT
VECTORS case2.movecs
DENSITY total edensity
END
Car-Parrinello
fake_mass 400.0
time_step 0.1
xc xperdew91
loop 1 5
xyz_filename XYZ
ion_motion_filename ionmotion
emotion_filename energy
EIGMOTION_FILENAME eigenvalues
end
end
set pspw_dplot:iteration_list 2,3,5
task pspw energy
task pspw Car-Parrinello
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| 11:51:11 AM PDT - Tue, May 3rd 2011 |
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| I forgot to mention the version of NWchem I'm using. I'm using ver. 5.1.1.
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 5
Posts 598
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| 1:25:46 PM PDT - Thu, May 5th 2011 |
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I think you need to do a "task pspw_dplot" AND the dplot input block needs to be in the nwpw section. See http://www.nwchem-sw.org/index.php/NWPW#PSPW_DPLOT for details.
Bert
Quote: May 3rd 6:51 pmI forgot to mention the version of NWchem I'm using. I'm using ver. 5.1.1. |
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