Dear QE developer and users: I am using ph.x to calculate phonon dispersion. But I met a problem during my computation. My structure needs 12 dynamic matrics files. But after 3 *.dyn file were calculated, the error occurred during band structure calculation: Band Structure Calculation Davidson diagonalizaion with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from cdiaghg: error # 126 diagonalization (ZHEGV*) failed %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Therefore, I changed to diagonalization='cg' in scf calculation and recalculate it, the problem remained. It seemed no matter which diag method I used in scf calculation, only Davidson algorithm is used in ph.x. Is it possible to use conjugate gradient in ph.x ? Thanks a lot.
-- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120107/3238828b/attachment.htm
