On Thu, 2014-11-06 at 13:32 -0800, Florian Altvater wrote:
> just to clarify, do Grimme-D2 or the Tkatchenko-Scheffler correction
> fall under the "vdW of any kind" category
yes
> or are they implemented in 5.1 for DFPT?
no. Any new develoment in the self-consistent code that contributes
an en
Thank you, Paolo. I will keep working on this...
Juanjo
Juan J. Meléndez
Associate Professor
Department of Physics · University of Extremadura
Avda. de Elvas, s/n 06006 Badajoz (Spain)
Phone: +34 924 28 96 55
Fax: +34 924 28 96 51
Email: melen...@unex.es
Web: http://materiales.unex.es/miembros/p
Thanks for the clarification!
Florian
Am 07.11.2014 um 00:05 schrieb Paolo Giannozzi:
> On Thu, 2014-11-06 at 13:32 -0800, Florian Altvater wrote:
>
>> just to clarify, do Grimme-D2 or the Tkatchenko-Scheffler correction
>> fall under the "vdW of any kind" category
> yes
>
>> or are they implemen
Actually I think I know why this happen: numerical noise
in regions of low charge density, but I don't know how to
fix it
Paolo
On Fri, 2014-11-07 at 09:50 +0100, Juanjo Meléndez wrote:
> Thank you, Paolo. I will keep working on this...
>
> Juanjo
>
>
> Juan J. Meléndez
> Associate Professor
Dear Stefano,
thanks a lot for your kind reply! One thing is still not clear for me. Could
you please clarify it? Please see below.
> the corresponding relevant real space vectors vectors are therefore
> given by
> r(i) = (n1-1)*at(i,1)+(n2-1)*at(i,2)+(n3-1)*at(i,3) + their periodic
>
Dear pw_forum,
Presently i am working on a superconducting compounds.
I can able to get the lambda and Tc values by using lambda.x executable.
i want to calculate the mode dependent lambda values as shown in the Figure
6 of the following reference.
http://scitation.aip.org/docserver/fulltext/ai
> Thanks in advance,
> >
> > Kapildeb Dolui,
> > Research Fellow,
> > National University Singapore.
> >
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
> >
>
>
>
> --
Dolui,
> Research Fellow,
> National University Singapore.
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
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Juli?n Ni?o
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Dear all, I am simulating compounds with rare earths within a collinear
calculation. I tried to suggest some occupations of the f orbitals for the
Tb atom, using the starting_ns_eigenvalue(m,ispin,I). Unfortunately also
with a small value of electronic mixing and big values of U, the imposed
occupa
Dear Simone
I try to answer your questions below.
On Fri, Nov 7, 2014 at 3:32 PM, simone marocchi
wrote:
> Dear all, I am simulating compounds with rare earths within a collinear
> calculation. I tried to suggest some occupations of the f orbitals for the
> Tb atom, using the starting_ns_eigenv
Dear Alexader
you are right that the vector separating two atoms includes also
the difference between their position inside the cell but they are
uniquely defined by this difference (well defined when the two atoms are
chosen) and a direct lattice vector R.
this is the vector r(i) = (n1-1)
gt; Pw_forum@pwscf.org<mailto:Pw_forum@pwscf.org>
> http://pwscf.org/mailman/listinfo/pw_forum
>
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Juli?n Ni?o
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Hi everyone
i am a beginner of Q_Espresso. i need help of forum members.
can any guide me how can i do HOMO and LUMO analysis of my system?
what keywords need to be specified in PP.x post processing.
need proper guidance
Adnan
doctoral student
UFJF, Brazil
_
On 11/07/2014 05:18 PM, stefano de gironcoli wrote:
> One could/should actually compute what is the safe range needed
> include all relevant points... this was not done but we just included
> a "VERY VERY SAFE RANGE!" of +/-2*N that proved safe for all system
> examined so far.
I'll add o
Hello All,
I am using latest version if QE (5.1). Is the error regarding gamma point
fixed.? I was just trying to plot the bands it was showing the same error.
I have gone through the previous threads, I did what suggested by you guys.
But still it is showing the error. Any suggestions?.
Error in
You may want to try to set "gamma_only=.false." In your scf calculation.
On Friday, November 7, 2014, Manu Hegde wrote:
> Hello All,
>
> I am using latest version if QE (5.1). Is the error regarding gamma point
> fixed.? I was just trying to plot the bands it was showing the same error.
> I have
Sorry I made a mistake, you do not set this variable by hand, you should
use kpoint 0 0 0 instead of using kpoint{gamma}
On Friday, November 7, 2014, xiaochuan Ge wrote:
> You may want to try to set "gamma_only=.false." In your scf calculation.
>
> On Friday, November 7, 2014, Manu Hegde > wrot
Dear QE developers,
I ran a phonon calculation for bulk Si with q-point (0.15, 0.0, 0.0) and
received this output:
===
...
End of band structure calculation
Number of k-points >= 100: set verbosity='high' to print the bands.
highest occupied level (ev): 5.9691
.
Did you try with the one as suggested in the web, that is iverbosity=1? I
remember this is the right one. The wrong suggestion from the code may
be because in pw.x you use verbosity="High", so the code writer copied from
there and forgot to make a change.
On Friday, November 7, 2014, David Strubbe
Dear afnan,
What kind of analysis you would like to do? Calculate their energy? Dipole
moment? Plot their shape?
On Friday, November 7, 2014, Muhammad Adnan wrote:
> Hi everyone
> i am a beginner of Q_Espresso. i need help of forum members.
> can any guide me how can i do HOMO and LUMO analysis
thanks for response.
i would like to calculate shape and energy of HOMO LUMO
Adnan
UFJF. Brazil
On Fri, Nov 7, 2014 at 5:24 PM, xiaochuan Ge wrote:
> Dear afnan,
> What kind of analysis you would like to do? Calculate their energy? Dipole
> moment? Plot their shape?
>
>
> On Friday, November 7,
If you know the number of bands in your system, say n, you simply set
nbnd=n+1 in your pw.x calculation. In the output you should already see the
energy you are looking for. Then you should refer to the documentation for
the input of pp.x,
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPU
i got it.
thank you very much for valuable help.
Adnan
UFJF, Brazil
On Sat, Nov 8, 2014 at 12:36 AM, xiaochuan Ge wrote:
> If you know the number of bands in your system, say n, you simply set
> nbnd=n+1 in your pw.x calculation. In the output you should already see the
> energy you are looking
Of course it is possible.
First perform the scf -> bands -> pdos calculation. In the second step you have
to use crystal_b or tpiba_b for the K_POINTS. In the third step remember to
write the projection information to a text file. I remember that there is one
corresponding flag, but cannot reca
Respected QE users,
I want to plot DOS of different 4d orbitals of Pd atom.
I had run scf calculation with non orbit case. According to manual using
projwfc.x provides following data in fildos.
The format for the collinear, spin-unpolarized case and the
non-collinear, spin-or
Dear QE users,
I found some asterisks in the output of the EXX scf calculation. Is this
a problem?
End of self-consistent calculation
k = 0.1250 0.1250 0.1250 ( 835 PWs) bands (ev):
***-997.9124
-997.9064 -56.18
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