Periodic systems

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Just Got Here
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I would like to do a DFT calculation of a one dimensional polymer. I'm running a test job with hydrogen, but i'm running into some issues:
-The job seems to run only when I use the pspw module and the "system crystal" option, but I'd like to use DFT and "system polymer". Is that possible?
-It looks like the lattice parameters are not optimized in an optimization run. That might be intended behaviour. Is it possible to optimize lattice parameters?

Cheers,
Jim W

PS: Still in version 6.0 (running on mac)

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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The Gaussian DFT module does not have periodic boundary conditions. The only thing you can try is to calculate very long chains.

Just Got Here
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Right, very long chains is not really an option for me, so I guess I will try to use plane-waves. Are there any examples availeble on how to build a simple input file for pspw?

Cheers,
Jim W

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Jim,

http://www.nwchem-sw.org/index.php/Release61:Plane-Wave_Density_Functional_Theory has a broad suite of tutorials with examples available, starting at http://www.nwchem-sw.org/index.php/Release61:Plane-Wave_Density_Functional_Theory#NWPW_Tut... .

Bert


Quote:JimW Feb 9th 3:05 pm
Right, very long chains is not really an option for me, so I guess I will try to use plane-waves. Are there any examples availeble on how to build a simple input file for pspw?

Cheers,
Jim W

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More than 10 years ago, there was a Gaussian DFT-PBC module in NWChem, called GAPSS. Is it still in development and can be obtained from the authors?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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GAPSS has not been developed for at least 10 years and has not been part of the NWChem branch for a similar period of time.

Bert


Quote:Zork Jun 14th 7:47 pm
More than 10 years ago, there was a Gaussian DFT-PBC module in NWChem, called GAPSS. Is it still in development and can be obtained from the authors?


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