Dear Pashangpour,
what I meant is that the meaning of the variables intersmear and
intrasmear of epsilon is quite similar to that of degauss in DOS or
projwfc, and that convergences should be studied in a similar way...
(note that very often kpt meshes denser than those used for scf runs are
Dear Ferretti
I mean inter and intera smearings in inputpp of epsilon calculation not in
inputscf. Do you mean I can set them similar kpt, Ecuts and smearing in scf
input?
Thanks
M Pashangpour
IIAU,Tehran,Iran
Sent from my iPhone
> On 23 Nov 2016, at 19:56, Andrea Ferretti wrote:
>
>
>
> De
Dear Pashangpour,
the idea is very similar to the usual kpt convergence
vs smearing parameter for a DOS calculation.
At variance with scf runs, here you are computing a spectral quantity
(the dielectric function as a function of the frequency), meaning that you
may need a (much) finer mesh o
Dear all
How can I find suitable value of intersmear and intrasmear in epsioln
calculation via epsilon.x?
Thanks in advance
M. Pashangpour
PhD of physics
IAU,Tehran,Iran
Sent from my iPhone
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Dear all,
I would like ask 3 questions about epsilon.x run.
1. How can I find Im part of epsilon after offdigonal calculation of
epsilon (I can obtain dielectric function tensor but how can I compaire the
results with experimental results)?
1.How can I have spin-orbit interaction in epsilon calcul
On Mon, 2014-07-21 at 10:30 +0100, Halima Zaari wrote:
> the file epsilon.out the epsilon file gives me the following
> information
> Fermi energy is 11.66 eV the system is a metal
if you treat the system as a metal, with smearing, the code
assumes that the system is a metal
P.
--
Paolo Gianno
you will never have the correct experimental gap with epsilon. Epsilon
implements Random Phase Approximation dielectric response with no-local
fields effects (and of course no-excitonic effects). You need to go to
state-of-art GW caluclations + Bethe-Salpeter. Or at least some hybrid
functional. Re
thanks for your reply
2014-07-21 12:04 GMT+01:00 Julian Gamboa <
laboratorio.superconductividad at gmail.com>:
> lda -1/2
>
>
> 2014-07-21 6:30 GMT-03:00 Halima Zaari :
>
>> Hello all,
>> I am trying to find the optical properties of GaN which has Eg=3.4 eV
>> using the epsilon.x
>> i get the fi
thanks for your reply.
just i want to know why GaN is semiconductor but in epsilon.out i found Fermi
energy is 11.66 eV the system is a metal???
2014-07-21 11:12 GMT+01:00 Layla Martin-Samos :
> you will never have the correct experimental gap with epsilon. Epsilon
> implements Random Phase Appr
Hello all,
I am trying to find the optical properties of GaN which has Eg=3.4 eV using
the epsilon.x
i get the files containig the eloss fucntion and dielectric funtion but the
file epsilon.out the epsilon file gives me the following information
Fermi energy is 11.66 eV the system is a metal
perfom
lda -1/2
2014-07-21 6:30 GMT-03:00 Halima Zaari :
> Hello all,
> I am trying to find the optical properties of GaN which has Eg=3.4 eV
> using the epsilon.x
> i get the files containig the eloss fucntion and dielectric funtion but
> the file epsilon.out the epsilon file gives me the following in
The code is telling that he is not recognizing the input variable
"calculation", are you sure that you are running epsilon.x and not
projwfc.x?
becouse in your job you wrote:
$PROJWFC_COMMAND < MgO_eps.in > MgO_eps.out
best regards
Layla
2012/4/18 debbichi mourad
> Dear PWScf Users,
>
> I t
Dear PWScf Users,
I try to do the dielectric function calculations. At first I did the
scf-calculation. After using the code epsilon.x, I gives the following error
message :
running epsilon.x ...Cannot match namelist object name calculation
namelist read: missplaced = sign
Cannot match namelist
Hi all,
Recently a reviewer has warned me about a problem of the dielectric
function calculation that I performed using the epsilon code, where I
applied the scissor shift (option shift in the input) to correct the
infamous gap problem. Following the referee's criticism I got to an article
by Rod
Dear PWscf Users,
I have a question about epsilon.x PP. How should I chose the values for the
broading parameters (intersmear and intrasmear)? From experiment?
Thank you,
O.Sedelnikova
-- next part --
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http://www.democritos.it/piper
Hi Silvia,
the dielectric tensors computed by epsilon are defined on cartesian
coordinates, and symmetry is not used to reduce the number of components
to be computed. Of course, this does not mean that the proper symmetry of
the dielectric tensor is missing (and this is typically a good check t
Hi,
I am using epsilon.x to obtain the dielectric function of uniaxial material
(ibrav= 5 with trigonal symmetry).
However, e.g. the file epsi.dat contains three different values epsi_x
epsi_y epsi_z, while there should be two independent components (for E
perpendicular and parallel to the optica
Dear sir,
and the possibility about calculation of electro-optic properties with
electric filed in phonon code ? Please advice.
Thanks
Dev
On Mon, Sep 28, 2009 at 1:30 PM, Paolo Giannozzi wrote:
> Emine Kucukbenli wrote:
>
> > It is clearly stated there that "the non-local contribution due
epsilon.x calculate the dielectric function within the RPA
approximation (no excitonic effects) without including local field
effects and without including the commutator of H with r (contribution
from the nonlocal part of the pseudo). more complete calculation of
dielectric functions, can be m
Dear sir,
Thank you very much sir. The dielectric constant we can even found by
phonon also. I want to know that can we calculate the dielectric constant ,
electro-optic coefficient as a function of external electric field. Like if
i want to increase electric field in Z direction gradually , what
Emine Kucukbenli wrote:
> It is clearly stated there that "the non-local contribution due to the
> pseudopotential is neglected. Actually the correction to the matrix
> element that take into account the non-local part of the Hamiltonian
> is not implemented."
> So to develop the code for US
Dear Dev,
I also have never used this feature of the code but Doc directory has
useful documents when you need answers: Doc/eps_man.tex
It is clearly stated there that "the non-local contribution due to the
pseudopotential is neglected. Actually the correction to the matrix
element that take
Sir,
Problem is that it gives the error with mssg that USPPs are not implement.
What to do in that case. Earlier to one of the answer Lorenzo Paulatto sir
write
The error means that the calculation you are trying to do is not implemented
for USPP (ultra-soft pseudo-potential). Either use norm-cons
Hi
>Is there any way that we can run epsilon.x if we dont have norm conserving
pseudo-potential.
I did not do any epsilon.x calculation before, and I don't understand what's
wrong with non-norm conserving potential? To calculate dielectric constants,
one needs energy and wavefunction of all states
Hi 2 all,
Is there any way that we can run epsilon.x if we dont have norm conserving
pseudo-potential. I want to run epsilon.x for YVO4 and i dont know how to
use ld1.x to make a pseudo potential. Please help or advice.
Thanks in advance,
Dev Sharma,
University of Delhi,
-- next part
Hi Thierry,
I haven't been using epsilon.x since a long time, but in espresso-3.x it
used to work properly...
which version of espresso are you using ??
does the problem occur both in serial and parallel runs ??
cheers
Andrea
>
> dear pwscf users,
> has some of you calculated the dielectric fu
> From: t82h at hotmail.com
> To: pw_users at pwscf.org
> Subject:
> Date: Tue, 22 Jul 2008 15:22:05 +
>
>
> sorry, you are right dear Axel. I am testing a simple example which is that
> of silicon before switching to a more complex structure, my
dear pwscf users,
has some of you calculated the dielectric function within pwscf? I am
struggling with a pb i haven't managed to fix yet, and i hope you will help me.
According to the document eps_man.pdf, the dielectric function is calculated as
a normal postprocessing that uses the executable
On Tue, 22 Jul 2008, T t wrote:
TT> > &energy_grid
TT> > smeartype='gauss'
TT> > smear=0.15d0
TT> > wmax=30.0d0
TT> > nw=1000
TT> > shift=0.0d0
TT> > /
TT> > EOF
TT> > mpirun.lsf ${SRCDIR}/epsilon.x -input ${DIR_WORK}/si_eps.in>>
${DIR_WORK}/${OUT}
TT> > "
TT> > I point out
On Tue, 22 Jul 2008, T t wrote:
TT> dear pwscf users,
dear thierry,
TT> has some of you calculated the dielectric function within pwscf? I
TT> am struggling with a pb i haven't managed to fix yet, and i hope you
TT> will help me. According to the document eps_man.pdf, the dielectric
TT> funct
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