| 7:35:44 AM PST - Fri, Feb 3rd 2012 |
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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)
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