to obtain projected density graph you should use fmpdos utility from utils
after getting *.PDOS file.
go to terminal and enter ./fmpdos, then in terminal output file name will
be asked give that name as pdos.dat again it will ask the atom symbol of
which you want to PDOS gaph and also give for whi
Gnu 4.8.5 is compliant with siesta and you should have no problems
using that compiler.
Regarding the error message:
Have you tried some of the test systems to ensure that you do not have
a buggy installation?
2016-04-06 13:50 GMT+02:00 Suman deep :
> Sir i have used compiler version 4.8.5 for si
I have never had any problems with new.gnubands So you have to be
more specific than that...
2016-03-22 5:51 GMT+01:00 Farzaneh Farzadi :
> Dear Nick
>
> I tried the new.gnubands...
> but it did not work!
>
> "STOP Dimensions in gnubands too small"
>
>
> On Mon, Mar 21, 2016 at 1:13 PM, Nick P
Dear Nick
I tried the new.gnubands...
but it did not work!
"STOP Dimensions in gnubands too small"
On Mon, Mar 21, 2016 at 1:13 PM, Nick Papior wrote:
> Try the new.gnubands executable instead.
>
> --
>
> Kind regards Nick Papior
> On 21 Mar 2016 06:11, "Farzaneh Farzadi" wrote:
>
>> Dear us
Try the new.gnubands executable instead.
--
Kind regards Nick Papior
On 21 Mar 2016 06:11, "Farzaneh Farzadi" wrote:
> Dear users
>
> I want to plot the bandstructure of siesta results with the following
> command:
>
> "gfortran -o gnubands.x gnubands.f
> ./gnubands.x < systemlabel.bands > sys
Thank you for your valuable suggestion.
On Sat, Mar 19, 2016 at 2:06 AM, Nick Papior wrote:
> Fatal Error: Cannot read module file ‘flib_sax.mod’ opened at (1),
> because it was created by a different version of GNU Fortran
> compilation terminated.
>
> Do make clean...
>
> 2016-03-18 16:57 GMT+
Fatal Error: Cannot read module file ‘flib_sax.mod’ opened at (1),
because it was created by a different version of GNU Fortran
compilation terminated.
Do make clean...
2016-03-18 16:57 GMT+01:00 Farzaneh Farzadi :
> Dear users
>
> I'm a new user of SIESTA code (siesta-3.2 version). Please help m
Barnali,
2 bands cut the Fermi energy around K point. So you need to add drude term.
However you can decide to compare the interband epsilons only. That gives
lot of information.
S.Auluck
> Sir, here I am attaching the pdf file of my system doped graphyne.
>
> barnali
>
> This email has been se
barnali,
send a ps or pdf fileof the band structure & name of compound.
s.auluck
> Thank you sir for your kind response. My system is a metallic one where
> the
> Fermi energy sifted towards conduction band due to doping. For details
> here
> I am attaching the band structure. Do you think sho
Thank you sir for your kind response. My system is a metallic one where the
Fermi energy sifted towards conduction band due to doping. For details here
I am attaching the band structure. Do you think should I include drude
term? Kindly guide me to chose relaxation time for my system.
I am waiting
barnali,
drude term is to included only when a band/bands cut the fermi energy...for
metals,semimetals..if you have an energy gap then you have only
interband contributions..no drde term.
s.auluck
> Respected SIESTA users (Marty Blaber)
>
> I am calculating the optical properties of a graphen
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