Dear all QE users and developers, While using PAW pseudopotential, i got the error "NEGATIVE dr2".
Commenting out the line (used to check the error in energy in scf cycle ) as suggested in http://www.democritos.it/pipermail/pw_forum/2011-July/021150.html, i got the convergence. Is it a trustworthy/robust solution to avoid the error ? or do i have to generate new PAW potential to correctly represent the core region density? With Regards, sonu ========================================== Sonu Kumar Phd Student,Physics Department Indian Institute of Technology ,Delhi-110016, India web:-http://www.iitd.ac.in/ ========================================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120711/a26c9bf3/attachment.htm
