Dear all,
I know this is not directly related to siesta, but I really need you to share
your experience with me.
I have managed to plot my graphs with xmgrace. But I am not quite familiar with
the setting of my data on the graphs. Do you have any idea of how to :
1. set the fermi level to zer
Hi everyone,
I am sorry that this question may be so wierd.
I have tried to plot the band structure by gnuplot but whatever I did the high
symmetry points are not being mentioned correctly.
I have tried so much, but I could not manage to do it. Is it possible that I
have the script you use for
Dear all,
In my calculations on the nanowires, I have used the polarization grid to
calculate the LO-TO splittings in the wires.
But, it seems that I have problem arranging the digits in the polarization
grid. The grid I have used is as follows:
%block PolarizationGrids
8 1 1 no
8 8 1 no
1 1
Hi,
I want to know that by applying the electric field in siesta, we are
calculating the response of the system to electric field perturbation through
DFPT?
Please let me know what theory does siesta follw in appying the external
electric field.
regards,
Catrina
I decreased the mixingweight to 0.02 and I got converged.
But could you kindly let me know how you optimize the "c" parameter of the
wires? I have my own method, but seems to me unreliable, although for
unstaurated one I have got good results.
Regards,
Catrina
__
Hello all,
I have ran siesta for different diameters of bare nanowires of zinc oxide, well
converged and good results achieved.
But Now I have passivated the wires and I have put the bond length of H-Zinc
and H-Oxygen as 1.55 and 0.98 Angstrom respectively. But I could not converge
the scf cy
Dear all,
Happy 2009.
I have calculated the PDOS in the files I have converged and now I want to plot
DOS for different orbitals.
I saw the files: m_orbital_chooser.f90, m_pdos.f90 and pdos.f90 in the UTIL,
also in the mailing list I saw a fortran file for plotting the DOS ?!?!
Please let me
Hi,
Does anybody have the experience of saturating the dangling bonds with
hydrogen? how can we have the coordinates of "H" atoms?
Regards,
Catrina
Hello,
can you run the regular "siesta" (compiled with gfortran) ?
yes I can. I also do not receive segfaults while I compile other .f files in
utility, this has occured only for "optical" what should I change in it to get
the run?
Regards,
Catrina
From: S
To respected siesta users,
when I run input using ./input < SysLabel.EPSIMG and then I write ./optical
without the arrow, still the segmentation fault occurs ?!?! What is the reason?
Regards,
Catrina
From: Marty Blaber <[EMAIL PROTECTED]>
To: SIESTA-L@listser
To all respected siesta users,
I have compiled siesta with gfortran. After compiling optical from "utility"
when I write ./optical
molecules, surfaces etc) by constructing a large
supercell with a vacuum layer.
if you calculate just an ideal bulk crystal, making supercell does not
change anything at all because of periodic boundary conditions! so you
just waste the computation time if you do it.
regards,
Yurko
2008/11/
Dear Andrei Postnikov,
I am sorry if my words were confusing. Actually, it is not the matter
of imitating at all. I just wanted to know if having supercell for some
systems like bulk hexagonal helps to get better answers.
I didn't enclose their article to keep it from judgements, but in a
present
To all respected siesta users:
Considering
an article on a hexagonal lattice, written by authors who have worked
with siesta, I have encountered that they have used 6x6x2 supercell for
their "bulk" system !!!
I need to know how they have done it to
generate the appropriate supercell for better op
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