Dear all: I have used PWscf to do atomic position relaxition under finite electric field. The electric field is applied by adding a saw-like potential to bare ionic potential. The total force calculated seems not to be convergent. And there are two questions unclear for me: 1. In atomic position relaxition, does the force from external electric field contribute to total force? 2. Will all the atoms move along the direction of external electric field as a whole? If that happens, the total energy and total force can not get convergence.
Thanks for your warmly help! Y.P.Wang 2009-06-30 shypirate -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090630/ca1d1483/attachment.htm
