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 It's likely that the openbabel file readers are out-of-date with some new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