Dear Users,
Can someone kindly explain the physical reason why in phonon calculations for
crystals only a single atom is displaced and only the displacement along a
single coordinate direction is considered (e.g. +x and -x only)?
Thank you.
There is a tutorial at the Opium pseudopotential generation project, see
link below. Although you might not want to take the time to fiddle with the
software, the tutorial does a good job explaining the different
modifications that can be made to norm-conserving pseudopotentials.
http://opium.sou
When we build a pseudopotential (psp), we froze the inner core states and treat
only the valence electrons due to the fact that the properties of materials are
largely determined by the outer-layer valence electrons. In order to obtain a
psp with good transferability, there should be very small
The simbol is "big O" notation. Shortly it means that the term O(x) has
the same order as "x", in the case below, the same ordrer as \delta^3.
Valentin.
P.S. see also: http://en.wikipedia.org/wiki/Big_O_notation
bipul rakshit wrote:
>
> Dear Siesta Users,
>
> I have read the paper
> "S. Q. Wang,
hi,
that means terms of order delta cubed (delta**3)..
s.auluck
> Dear Siesta Users,
> I have read the paper
> "S. Q. Wang, H. Q. Ye, J. Phys.: Condens. Matter 15 (2003) p. 5307."
> Â
> Most of the thing is clear to me, except in Equation (7) what is "O(δ^3)"
> ? What does 'O' here.
>
>
>
Dear all,
Some pseudopotential includes semicore state.I wonder what is the meaning of
semicore state and which element includes semicore state?
Best wishes!
Shi
2009.7.13
200万种商品,最低价格,疯狂诱惑你
200万种商品,最低价格,疯狂诱惑你
Dear all,
Some pseudopotential includes semicore state.I wonder what is the meaning of
semicore state and which element includes semicore state?
Best wishes!
Dai
7 matches
Mail list logo
