From NWChem
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Posts 8
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| 5:38:04 PM PDT - Sat, Nov 3rd 2012 |
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Dear all,
I want to get the projected density of states PDOS for a cluster, but I used
gaussian DFT for its calculation instead of the planewave implementation.
Looking at the source code, I found that in file dplot_dos.F there is this routine
called dplot_dos() that is undocumented (deprecated?). I wasn't able to figure out
if PDOS is being calculated in there as well. Could someone shed some light on this?
Cheers.
Domingos
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 12:25:26 PM PST - Mon, Nov 5th 2012 |
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Domingos,
The DOS section of the Gaussian DFT NWChem code is undocumented since it is still a work in progress (for example,
it might not work for open-shell systems).
Total DOS is activated by inserting the dos keyword in the dplot input section.
The output file can be fed into plotting programs (Grace, Gnuplot, etc ...) since it is made of columns of floating point values.
First column reports energy values, second column total DOS, next column PDOS
Right now, the only kind of PDOS that the module can calculate is the one corresponding to a given angular momentum (by using the set dplot:angproj [value of angular momentum directive).
The raw histogram is convoluted by means of Lorentzian broadening.
Let me know if you need more details
Here is an input example
=======
start h2o
geometry autosym
O 0.0 0.0 -0.02
H -0.74 0.0 -0.76
H 0.74 0.0 -0.76
end
basis
* library cc-pvdz
end
task dft
dplot
dos
vectors h2o.movecs
output h2odos_s.xy
end
set dplot:dos_doproj t
set dplot:angproj 0
task dplot
dplot
output h2odos_p.xy
end
set dplot:angproj 1
task dplot
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Clicked A Few Times
Threads 5
Posts 8
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| 5:40:54 PM PST - Mon, Nov 5th 2012 |
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Dear Edoardo,
Thanks for your comments. I appreciate the example you provided, but I should
add that it only worked for me if I replicate the DPLOT task block for the s component
to the p component, that is,
dplot
dos
vectors h2o.movecs
output h2odos_p.xy
end
Continuing with this issue I noticed there is an input parameter named translx, that
from the comment on the code I gather this is some empiral correction I can add to bring
the calculated HOMO energies close to the -IP (IP=ionization potential). Is this so?
Thanks again.
Domingos
Quote:Edoapra Nov 5th 7:25 pmDomingos,
The DOS section of the Gaussian DFT NWChem code is undocumented since it is still a work in progress (for example,
it might not work for open-shell systems).
Total DOS is activated by inserting the dos keyword in the dplot input section.
The output file can be fed into plotting programs (Grace, Gnuplot, etc ...) since it is made of columns of floating point values.
First column reports energy values, second column total DOS, next column PDOS
Right now, the only kind of PDOS that the module can calculate is the one corresponding to a given angular momentum (by using the set dplot:angproj [value of angular momentum directive).
The raw histogram is convoluted by means of Lorentzian broadening.
Let me know if you need more details
Here is an input example
=======
start h2o
geometry autosym
O 0.0 0.0 -0.02
H -0.74 0.0 -0.76
H 0.74 0.0 -0.76
end
basis
* library cc-pvdz
end
task dft
dplot
dos
vectors h2o.movecs
output h2odos_s.xy
end
set dplot:dos_doproj t
set dplot:angproj 0
task dplot
dplot
output h2odos_p.xy
end
set dplot:angproj 1
task dplot |
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 3
Posts 855
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| 10:50:01 AM PST - Tue, Nov 6th 2012 |
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Quote:Ddcr Nov 5th 4:40 pm
Continuing with this issue I noticed there is an input parameter named translx, that
from the comment on the code I gather this is some empiral correction I can add to bring
the calculated HOMO energies close to the -IP (IP=ionization potential). Is this so?
Thanks again.
Domingos
Yes, translx translates the values on the x-axis. Likewise, transly translates values on the y-axis.
Cheers, Edo
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