On Jan 6, 2013, at 9:52 , DONG Juncai wrote: > I have carried out cpmd calculation with cp.x on a Ge diamond- > structured 2x1x1 supercell. However, it seems like that it is > impossible to reach the electronic ground state.
it works for me. You need to apply the patch to the 5.0.2 version, though. -------------- next part -------------- A non-text attachment was scrubbed... Name: ge.out Type: application/octet-stream Size: 25143 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130106/d98257c2/attachment.obj -------------- next part -------------- > orthogonalization = 'Gram-Schmidt', > electron_dynamics = 'sd' you should use 'Gram-Schmidt' only for the very first steps, then 'ortho'. You should use 'damp' instead of 'sd' P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
