Dear All, I am working on a perovskite system, BaFeO3, and trying to include a hubbard correction for the Fe cation, yet struggling with convergence. I have read on previous posts, that convergence can be difficult using the pbe x-change correlation, therefore I have tried both with my initial pbe PPs and LDA PPs yet still struggling.
Please find attached, the input files any advice would be much appreciated. Kind Regards Zarah -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/6ba781f7/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: TestLDA.in Type: application/octet-stream Size: 1151 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140428/6ba781f7/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: pbe.in Type: application/octet-stream Size: 1136 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140428/6ba781f7/attachment-0001.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: TestLDA.out Type: application/octet-stream Size: 63629 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140428/6ba781f7/attachment-0002.obj
