Resp. All
I am a bit confused with some logic, please clear me on the following
questions
1. what are the strengths and weaknesses of the DFT in contrast to the
more traditional wave function approach
2. What are the properties of this “gas” I mean the “homogeneous
electron gas” which
Dear all
How can i get the equilibrium energies of the pure atomic components like
Sc2CrZ compounds, so how i can get for ESc, ECr and EZ.
with best regards
Kalsoom___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
Dear all
I have problem in optimization, i want to optimize the the lattice constant..
but i have contrast in the reults. I did the optimization for two cubic
compounds, in which for one compound the lattice constant increased from the
experimental values. While for the other compound the
There is nothing wrong so long as this is only a few percent although this
is a bit unusual. Normally PBE gives lattice constants too large, LDA too
small with PBEsol WC closer to experiment. I myself do not consider
agreement between expt calculated lattice constants (within a few
percent) to
Thank sir Laurence Marks
For your kind reply.
with best regards
kalsoom
On Thursday, January 30, 2014 3:38 PM, Laurence Marks
l-ma...@northwestern.edu wrote:
There is nothing wrong so long as this is only a few percent although this is a
bit unusual. Normally PBE gives lattice constants
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