On Apr 8, 2011, at 20:39 , David Strubbe wrote:
> Eq. 79 refers to a quantity \Delta n_{ext} and an integral of the LDOS
> with \Delta V_{SCF} to calculate the shift in Fermi level. However in
> ef_shift it appears that the density response drhoscf is used instead
> of these quantities in the
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On Apr 19, 2011, at 15:59 , yumin qian wrote:
> The mixture of unit(alat,borhr,angstrom) and coordinates
> (crystal ,cartesian ) often confuse me.
There are 1001 ways to specify input coordinates and lattices.
There is always somebody who would like the 1002-th.
Now you complain that there
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If you do a little homework (such as googling keyword TD-DFPT), you'll
find this link
http://qe-forge.org/projects/tddfpt/
I have not read it carefully but I guess it contains some useful information.
--
Duy Le
PhD Student
Department of Physics
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On Apr 19, 2011, at 11:18 , Gianluca Giovannetti wrote:
> where i can find some guide-lines how this is done in PW?
it was discussed in this mailing list no later than a few days
ago
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone
On Apr 19, 2011, at 12:26 , boudjemaa bouaouina wrote:
> I want to plot energy band for silicon, I have the scf calculation,
> and now how to plot energy band function with K
and I want you to stop using "reply" in a random way
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Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle
eb page: http://people.na.infn.it/~cantele
http://www.nanomat.unina.it
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li, Italy
Phone: +39 081 676910 - Fax: +39 081 676346
Skype contact: giocan74
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> Pw_forum mailing list
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dear Max Popov
have you bothered looking at the output ? has the bfgs procedure
converged ?
Notice that in recent versions of vcrelax one additional scf
calculation is performed at the final configuration reinitializing
reciprocal lattice vectors .
this has nothing to do with
gt;
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On Apr 19, 2011, at 8:15 , Gianluca Giovannetti wrote:
> i`m calculating the projected density of states of some material.
> this should be done integrating within a sphere.
it isn't done that way
P.
---
Paolo Giannozzi, Dept of Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
On Apr 18, 2011, at 15:58 , ?? ? wrote:
> comparing vc-relax calculations between BFGS(4.2.1)
> and the latest BFGS(from CVS) I faced with a following problem
there is no problem, or at least, not in your output. There are
two differences wrt the previous version:
1) the first
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Mingxing Chen,
Institute for Physical Chemistry
University of Vienna
Email: mxchen.2011 at gmail.com
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a lot.
Best regards,
Mingxing Chen
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Mingxing Chen,
Institute for Physical Chemistry
University of Vienna
Email: mxchen.2011 at gmail.com
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Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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at gucas.ac.cn>
College of Physical Sciences
Graduate University of Chinese Academy of Sciences
Yuquan Road 19A
Beijing 100049
China
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PhD stdn. Arles V. Gil Rebaza
> Instituto de F?sica de La Plata
> Argentina
>
>
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Mingxing,
Check out David's page about the code at http://shirley.lbl.gov/
David Strubbe
UC Berkeley
On Mon, Apr 18, 2011 at 11:34 PM, Mingxing Chen wrote:
> Dear all,
>
> As stated in PRB 80, 235126 (2009) by David Prendergast, the Shirley's
> interpolation scheme has been implemented as a
Dear Prof. Marks,
I've sent the whole output file to your private e-mail as you suggested.
Here I just put the result of grep command:
CVS version:
!total energy =-242.65271405 Ry
number of bfgs steps= 0
!total energy =-242.66331605 Ry
Dear all,
I'm trying to draw Graphene band structure.
i do "calculation= "scf" "bands'" and a define a K-path.
Then execute bands.x. and plotband.x.
but the graph in M-K is?Completely?different??with TB graph.
please take a look to this files.
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht,
Yes, I tried this, it seems goos well. This is very strange.
2011/4/18 Eyvaz Isaev
> >occupations='tetrahedra',
>
> Have you changed this to "smearing" and related keywords?
>
> Eyvaz.
>
> --
> *From:* yumin qian
> *To:* PWSCF Forum
> *Sent:* Mon, April 18,
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