Great! Glad you got is figured out :) On Thu, Jul 23, 2015 at 9:25 AM, Cohen, Ronald <rco...@carnegiescience.edu> wrote:
> OK--the problem was there was a bogus DEPRECATED WARNING in the pwscf > output, so openbabel was ignoring the rest of the file. I fixed my input so > this WARNING did not appear, and I got past this hurdle. Thank you so much > for answering so quickly!! > > Sincerely, > > Ron > > > --- > Ronald Cohen > Geophysical Laboratory > Carnegie Institution > 5251 Broad Branch Rd., N.W. > Washington, D.C. 20015 > rco...@carnegiescience.edu > office: 202-478-8937 > skype: ronaldcohen > https://twitter.com/recohen3 > https://www.linkedin.com/profile/view?id=163327727 > > On Thu, Jul 23, 2015 at 1:50 PM, David Lonie <david.lo...@kitware.com> > wrote: > >> It's likely that the openbabel file readers are out-of-date with some new >> version of the pwscf output files. Do these pwscf output files load >> correctly when opened via Avogadro's File >> Open menu item? >> >> Dave >> >> On Thu, Jul 23, 2015 at 5:57 AM, Cohen, Ronald < >> rco...@carnegiescience.edu> wrote: >> >>> I am trying to get xtalopt working with pwscf. I had it working some >>> years ago, but now with current release xtalopt and pwscf nothing seems >>> digested. >>> --- >>> Ronald Cohen >>> Geophysical Laboratory >>> Carnegie Institution >>> 5251 Broad Branch Rd., N.W. >>> >>> structure state shows: >>> >>> [structure] >>> version=2 >>> generation=1 >>> id=2 >>> index=1 >>> rank=2 >>> jobID=7681246 >>> currentOptStep=1 >>> parents=Randomly generated (too few optimized structures to generate >>> offspring) (excessive failures) >>> rempath=/home/ucfbcoh/Scratch/XTALOPT/C24H24/00001x00002/ >>> status=3 >>> failCount=0 >>> startTime=Thu Jul 23 10:11:47 2015 >>> endTime= >>> history\atomicNums\size=0 >>> history\coords\size=0 >>> history\energies\size=0 >>> history\enthalpies\size=0 >>> history\cells\size=0 >>> >>> >>> Yet in xtal.out: >>> >>> bfgs converged in 85 scf cycles and 78 bfgs steps >>> (criteria: energy < 1.0E-04, force < 1.0E-03, cell < 5.0E-01) >>> >>> End of BFGS Geometry Optimization >>> >>> Final enthalpy = -293.3845601744 Ry >>> Begin final coordinates >>> >>> >>> etc. >>> >>> Does anyone have the files necessary to work with pwscf? Thank you! >>> >>> Ron >>> >>> Washington, D.C. 20015 >>> rco...@carnegiescience.edu >>> office: 202-478-8937 >>> skype: ronaldcohen >>> https://twitter.com/recohen3 >>> https://www.linkedin.com/profile/view?id=163327727 >>> >>> >>> ------------------------------------------------------------------------------ >>> >>> _______________________________________________ >>> Avogadro-Discuss mailing list >>> Avogadro-Discuss@lists.sourceforge.net >>> https://lists.sourceforge.net/lists/listinfo/avogadro-discuss >>> >>> >> >> >> ------------------------------------------------------------------------------ >> >> _______________________________________________ >> Avogadro-Discuss mailing list >> Avogadro-Discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/avogadro-discuss >> >> > > > ------------------------------------------------------------------------------ > > _______________________________________________ > Avogadro-Discuss mailing list > Avogadro-Discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/avogadro-discuss > >
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