[Wien] will the unit cell parameters affect NMR shielding significantly?

[delamora]

1. Fermi Energy results are listed in case.scf? yes
2. Fermi Energy is same for a borate mineral (insulator), or it changes according to the type of atoms in the structure (say O, B, Ca, K, Na)? it changes 
3. Fermi Energy is usually around 0.0 Ry for an insulator mineral? Energy is relative and Ef is set =0 when the units are eV
4. Fermi Energy can be shown on DOS map? It is always there if you use eV!!! (=0)

Yes you should run a unit cell optimization as well
________________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Bing Zhou <luxunca at yahoo.ca>
Enviado: viernes, 01 de agosto de 2014 08:58 p.m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] will the unit cell parameters affect NMR shielding       significantly?

Dear all,

Some of the fractional atomic coordinates in my borate mineral of proberite are substantially changed  by geometry optimization, thus, given some large changes in the geometry, should I run unit cell optimization as well? will the unit cell parameters affect NMR shielding significantly?

Best wishes,

Bing

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