Re: [Wien] Which fermi energy for XPS?

2015-04-13 Thread Peter Blaha
: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Friday, April 10, 2015 10:34 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Which fermi energy for XPS? Most likely it is not necessary to accept the changes

Re: [Wien] Which fermi energy for XPS?

2015-04-13 Thread David Olmsted
, 2015 10:34 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Which fermi energy for XPS? Most likely it is not necessary to accept the changes of the unit cell vectors suggested by sgroup. You can just try the combination of nn and symmetry, and when you get the same number of atoms

Re: [Wien] Which fermi energy for XPS?

2015-04-10 Thread Peter Blaha
] On Behalf Of Peter Blaha Sent: Friday, April 10, 2015 1:24 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Which fermi energy for XPS? No, I don't think so. Every calculation uses its own Energy-zero (the average of the Coulomb-potential in the interstitial region is set to zero), so

Re: [Wien] Which fermi energy for XPS?

2015-04-10 Thread Peter Blaha
No, I don't think so. Every calculation uses its own Energy-zero (the average of the Coulomb-potential in the interstitial region is set to zero), so clearly one must use EF and E-2p from the same (half-core hole) calculation. Eventually, you can check the k-mesh, as with a small k-mesh, EF

Re: [Wien] Which fermi energy for XPS?

2015-04-10 Thread David Olmsted
, David -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha Sent: Friday, April 10, 2015 1:24 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Which fermi energy for XPS? No, I don't think so. Every