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Issue with xtalopt and pwscf


#1

Hi! I am trying to get xtalopt working with pwscf but I can’t make it work. I know that this is not the Xtalopt forum, but I’m not sure where I can ask this question, and I’ve seen some questions about it answered here. Xtalopt starts and after about 20 seconds, I always get an “error: restart job, job failed” message in the Progress Manager. When I look at the calculation folders, the error files are empty and the output files seem OK. They always finish with the job done and no warnings. In the xtalopt log several warning messages appear all saying :
Warning: Optimizer::read:Error setting openbabel format for file D:\XtalOpt/00001x00017//xtal.out and
Warning: Optimizer::Update:Error loading structure at D:\XtalOpt/00001x00017
so it’s probably a problem with the openbabel format conversion (Not sure because I can normally open the .out file with openbabel and convert it to a different format) or a problem with the file name (maybe is the double / before the file name?). Any suggestion will be appreciated.
I’m running under windows 10 with the 5.3 version of quantum espresso.


#2

I’d ask the XtalOpt developers:

I don’t know where issues are supposed to be reported - there’s nothing on the GitHub page. But I don’t think any of the XtalOpt developers are monitoring this forum closely.