Hello,
Thankyou for your answer to my previous question,now i have written the input to calculate polarization of bifeo3 but when i run it there is error like this:
Error opening pseudopotential file ../Psps_for_tests/8o.paw
i have tried another pseudopotention for it but i have error again.
please help me,which pseudopotentin i have to choose?
Thankyou verry much.
what is the best pseudopotential for oxyzen atom?
Re: what is the best pseudopotential for oxyzen atom?
What directory are you running from? It looks like "../Psps_for_tests/8o.paw" doesn't point to where the pseudopotential actually is. Make sure your file of file names contains pseudopotential names that point to the right place.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com