Dear QE users I have doing vc-relax process of my system, when SCF process, the calculation is not converge after all. I think the problem is on the mixing-beta value.? (input and output file are attached)
my question is how to get the suitable value of mixing_beta for mine or any system without doing try and error calculation??? any response is greatly appreciated Ganjar Kurniawan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: vc-relax2.in Type: application/octet-stream Size: 2956 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: vc-relax2.out Type: application/octet-stream Size: 49759 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140131/28633e54/attachment-0001.obj
