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Ibrave I
use...
any help will be appreciated
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ZhouDawei
JiLin Universiyt ,ChangChun ,China
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On Oct 3, 2012, at 14:16 , Wei Zhou wrote:
> no, the convential cell is a=b=c=4.5991 , alpha=beta=gamma=90, but
> It has sixteen atoms in convential cell, the convential cell is
> body centered cubic, to reduce the computional time ,I want to use
> the primitive cell, the lattice
On Oct 3, 2012, at 11:34 , Wei Zhou wrote:
> now I bulid a structure of body centered cubic structure with space
> group cI16 or I43d, the pritimivite cell has eight atoms and the
> lattice parameters have the following characters
> a =b=c, alpha=beta=gamma,
> so if I use the
um
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On Oct 3, 2012, at 13:00 , Padmaja Patnaik wrote:
> If you use the plane wave basis, will you have generalized
> eigenvalue problem?
only if you use ultrasoft pseudopotentials or PAW
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
AFAIK, the charge density is in units of (Bohr radii)^{-3}. Its integral
over the supercell yields the number of valence electrons. I don't
think this is converted anywhere to other units. I hpoe so, at least.
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100
t --
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On Oct 3, 2012, at 2:02 , Riping Wang wrote:
> When the link states that it is very easy to fix,
> but it did not tell me how to fix.
> Is there any more clear answer?
it was an invitation to provide a fix (you or anybody else:
I am quite sure somebody else has fixed it). Of course,
wasted time
:
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I know many of the members of this list use the "Crystal Lattice
Structure" page at
http://cst-www.nrl.navy.mil/lattice/
to look up Crystal Structures for a variety of elements and compounds.
Due to a reconstruction of computer services at NRL, this page is going
to be unavailable for an
>
>
> Dear all,I am trying to do el-ph calculations only at the Gamma point for
> graphene (as I want to compare it to another system where the calculations
> are only feasible at the Gamma point). However the values I am getting for
> lambda for graphene AT THE GAMMA POINT are :
> degauss
**
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