Hi everyone,
Recently, we do some SIESTA calculations, and want to compared the PDOS and XPS. We study the Ag atoms. The experiments give the XPS for Ag 3d orbitals. But TM pseudopotential of Ag only includes the 4d105s1. We want to generate the TM PPs include 3d104s24p64d105s1. It is correct to do like this for DFT calculations in SIESTA? Best, Wei -- Dr. Wei Hu Postdoc Computational Research Division Lawrence Berkeley National Laboratory Berkeley, CA 94720, USA Mobile: +1-510-541-6034 E-mail: [email protected] Ph.D Department of Chemical Physics Hefei National Laboratory for Physical Sciences at the Microscale University of Science and Technology of China Hefei, Anhui 230026, China Phone: +86-551-63606428 Mobile: +86-159 0560 4040 E-mail: [email protected] ResearchGate: https://www.researchgate.net/profile/Wei_Hu20?ev=hdr_xprf Google Scholar Citations: http://scholar.google.com/citations?user=t8Ncyb4AAAAJ
