The value of the fermi energy is not a "proper" quantity in a
calculation of an infinite solid. It depends on the zero of energy, and
this is set to the mean interstitial potential. These changes are
unusual, but a priory no reason to worry.
You can see this shift of the energy-zero by
<wien@zeus.theochem.tuwien.ac.at>
To: wien <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Limit of RmtKmax
Dear Wien2k Users,
How to check if my calculations are beyond "approximate numerical linear
dependency"? The below calculations were converged with the criterion -ec 0.01 and
-cc 0.0
Dear Wien2k Users,
How to check if my calculations are beyond "approximate numerical linear
dependency"? The below calculations were converged with the criterion -ec
0.01 and -cc 0.01 on a fine mesh k-point to determine a good Fermi
level energy accuracy (simple mettalic 3D compound
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