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 It's likely that the openbabel file readers are out-of-date with some new 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 > >
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