Dear All, ? I am plotting a projected density of states for LaFeO3 system but realized that from literature (eg. Ritzmann et al., 2013 Chem. Mater. 25, 3011-3019) the La atom contribution to the total density of states was neglected. Can anyone kindly help me understand why they were ignored and also why only the valence orbitals of O and Fe were considered. Thanks
Best Regards .... Isaac Wiafe Boateng MPhil Student Computational and Theoretical Chemistry Lab KNUST, Ghana -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140701/753bba50/attachment.html
