Dear all: I am now trying to estimate the e-p coupling by the deformation potentials, especially the E2g mode. However, I artificially add a change to both the B atoms coordinates following the moving behaviour of the E2g mode, and did a scf calculation with no problem, but when I want to get the band structure by a nscf calculation, there was an error like this: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from Efermi: error #1 unexpected error %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Besides, using ABINIT I can get almost the same band structure with those reported. Please tell me why? Thank you in advance. _________________________________________________________________ ?????????????? MSN Messenger: http://messenger.msn.com/cn
