: 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
, 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
] 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
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
,
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
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