It's likely that the openbabel file readers are out-of-date with some new version of the pwscf output files.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 > >
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