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Dear Adetunji,
> How can i calculate the elastic constants(C11,C12 and C44) at (0 K) and
> (0 GPa) of a semiconductor compound using pwscf ?.
by taking the second derivative of the energy with respect to the
appropriate strain - it would be good to look at a book on elasticity
(e.g. Kittel) to
y of Agriculture,
> Abeokuta, Ogun State,Nigeria.
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est une logique de l'action comme la logique est une morale de la
pens?e - Jean Piaget
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e l'action comme la logique est une morale de la
pens?e - Jean Piaget
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Mohnish Pandey
Senior Project Associate,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
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It is! The neb.x wrapper (yes, there is a new implementation of the NEB scheme
since the QE 4.3 version...) perform NEB calculations by using pw.x as scf
engine. You can force the input_dft="vdw-df", as usual.
HTH
Giuseppe
On Thursday 30 June 2011 08:01:11 WANG Wei wrote:
> Dear QE users,
>
>
Dear Vikas
No, it does not. The "london" flag activates a semiempirical point-to-point
contribution which "simulates" dispersion interactions but does not modify
the wavefunctions (often referred to as DFT-D2). The vdW-DF is an improved
LDA correlation functional which accounts for long range e
comme la logique est une morale de la
> pens?e - Jean Piaget
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
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On 06/30/2011 03:48 PM, Stefano de Gironcoli wrote:
> for certain bravais lattice (notably the cubic ones) XCrysDen sometime
> recognizes the conventional unit cell (the cube).
> pw always works in the primitive unit cell, the one defined by the
> fundamental lattice vectors.
>
> Beware that this d
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0.75000
K_POINTS automatic
1 1 1 1 1 1
Sincerely yours
WANG
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On 06/30/2011 01:17 PM, Sanjeev Gupta wrote:
> Hello Adetunji Bamidele Ibrahim,
> for second question, this is very easy.
> First of all you need to calculate total energy for different volume or
> lattice constant in one phase (if you are looking phase transition from
> one structure to another on
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On Jun 30, 2011, at 8:01 , WANG Wei wrote:
> I note that the vdW-DF is not implemented in MD calculations
> (md, vc-md, and cp)?
is this a question or a statement? in any case: vW-dDF is not
implemented for Car-Parrinello dynamics (code CP) and in
linear-response (phonon) calculations
P.
---
Pa
On 06/30/2011 01:17 PM, Sanjeev Gupta wrote:
> (if you are looking phase transition from one structure to another one),
In this case, the USPEX code is a more powerful tool than the method
mentioned here. For more details, please see:
http://han.ess.sunysb.edu/~USPEX/. It's a free code and can
On Jun 30, 2011, at 14:08 , WANG Wei wrote:
>press = 7200.0D0,! 72GPa
really?
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Dear Giuseppe,
Thank you very much for the clarification. I am using GGA functionals
for my relaxation. So, as you mentioned vdw-DF is improved for LDA
type of functionals, I will stick with the london option. They gave me
correct experimental crystal parameters as well (within 2%). But it is
defi
Dear PWSCF users,
I have carried out linear response phonon calculations for Al over a 4 * 4 * 4
grid of q-points. This corresponds to a calculation in a supercell comprised of
4 * 4* 4 unit cells (primitive).
We recall that the lattice vectors in fractional coordinate system of a fcc
primitive
boisestate.edu
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