Re: [SIESTA-L] [***Posible SPAM***]2

[Mayuri Vaghela]

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 which orbital state you need
PDOS.
for example IF YOU WANT PDOS FOR 2P.
then n=2
   l=1
   m=9 for all m.


On Mon, Jul 25, 2016 at 8:34 AM, 懒人的冥想  wrote:

> Dear all.
>   As a beginner,I donot know how to get the graph by using .PDOS
> and .RHO file which come from the result of siesta.I hope for your hlep.
> Notions,I should use rho2xsf  to get .XSF file for .RHO file ,and
> then use XCRYSDEN to get my graph,but how to 0perate?moreover,for .PDOS
> file,what should I do?
>

[SIESTA-L] [***Posible SPAM***]2

[??????????]

Dear all.
  As a beginner,I donot know how to get the graph by using .PDOS and 
.RHO file which come from the result of siesta.I hope for your hlep.
Notions,I should use rho2xsf  to get .XSF file for .RHO file ,and then 
use XCRYSDEN to get my graph,but how to 0perate?moreover,for .PDOS file,what 
should I do?

[SIESTA-L] [***Posible SPAM***]2

[????]

Dear all.
   As a beginner,I donot know how to get the graph by using .PDOS and 
.RHO file which come from the result of siesta.I hope for your hlep.
 Notions,I should use rho2xsf  to get .XSF file for .RHO file ,and then 
use XCRYSDEN to get my graph,but how to 0perate?moreover,for .PDOS file,what 
should I do?

Re: [SIESTA-L] [***Posible SPAM***]2

[Nick Papior]

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 siesta installation, but it is
> still not working
> and using intel fortran compiler i was able to install sieata-4.0b-485, but
> when i tried to run a simple program it just stopped giving error as;
>
> Failure to converge standard eigenproblem
> Stopping Program from Node:0
> abort: Fortran Abort Called
>
>
> Please suggest some solution.



-- 
Kind regards Nick

[SIESTA-L] [***Posible SPAM***]2

[Suman deep]

Sir i have used compiler version 4.8.5 for siesta installation, but it is
still not working
and using intel fortran compiler i was able to install sieata-4.0b-485, but
when i tried to run a simple program it just stopped giving error as;

Failure to converge standard eigenproblem
Stopping Program from Node:0
abort: Fortran Abort Called


Please suggest some solution.

[SIESTA-L] [***Posible SPAM***]2

[arash ghafary]

Hi,
If everyone know how to use fatbands in spin-ploarized systems,i.e.,
fatbands for up and down orbital bands, help me.
For total bands I know by using  new.gnubands -s 1 , up and down bands are
separated. But for fatbands I have problem.
Thanks

Re: [SIESTA-L] [***Posible SPAM***]2

[Nick Papior]

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 Papior  wrote:
>>
>> 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 > systemlabels.bands.gnuplot.dat
>>> xmgrace -nxy systemlabels.bands.gnuplot.dat"
>>>
>>> unfortunately, the systemlabels.bands.gnnuplot.dat is empty and a screen
>>> appears indicating the following text:
>>>
>>> "STOP Dimensions in gnubands too small"
>>>
>>> Please kindly help me solve this problem.
>>> Regards
>>>
>



-- 
Kind regards Nick

Re: [SIESTA-L] [***Posible SPAM***]2

[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 Papior  wrote:

> 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 > systemlabels.bands.gnuplot.dat
>> xmgrace -nxy systemlabels.bands.gnuplot.dat"
>>
>> unfortunately, the systemlabels.bands.gnnuplot.dat is empty and a screen
>> appears indicating the following text:
>>
>> "STOP Dimensions in gnubands too small"
>>
>> Please kindly help me solve this problem.
>> Regards
>>
>>

Re: [SIESTA-L] [***Posible SPAM***]2

[Nick Papior]

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 > systemlabels.bands.gnuplot.dat
> xmgrace -nxy systemlabels.bands.gnuplot.dat"
>
> unfortunately, the systemlabels.bands.gnnuplot.dat is empty and a screen
> appears indicating the following text:
>
> "STOP Dimensions in gnubands too small"
>
> Please kindly help me solve this problem.
> Regards
>
>

[SIESTA-L] [***Posible SPAM***]2

[Farzaneh Farzadi]

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 > systemlabels.bands.gnuplot.dat
xmgrace -nxy systemlabels.bands.gnuplot.dat"

unfortunately, the systemlabels.bands.gnnuplot.dat is empty and a screen
appears indicating the following text:

"STOP Dimensions in gnubands too small"

Please kindly help me solve this problem.
Regards

Re: [SIESTA-L] [***Posible SPAM***]2

[Farzaneh Farzadi]

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+01:00 Farzaneh Farzadi :
> > Dear users
> >
> > I'm a new user of SIESTA code (siesta-3.2 version). Please help me with
> the
> > following trouble:
> >  I need the Pdosxml executive file to draw .PDOS, but this executive
> file is
> > not created in pdosxml folder via "make" command and a screen appears
> > indicating the following error:
> >
> > "Making sure that the xmlparser library is compiled...
> > (cd ../../Obj/xmlparser ; make "VPATH=../../Src/xmlparser")
> > make[1]: Entering directory
> > '/home/farzadi/pakage/siesta-3.2-pl-5/Obj/xmlparser'
> > make[1]: Nothing to be done for 'module'.
> > make[1]: Leaving directory
> > '/home/farzadi/pakage/siesta-3.2-pl-5/Obj/xmlparser'
> > f95  -c -g -O2  -I../../Obj/xmlparserm_pdos.f90
> > m_pdos.f90:13:4:
> >  use flib_sax
> >1
> > 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.
> > ../../Obj/arch.make:66: recipe for target 'm_pdos.o' failed
> > make: *** [m_pdos.o] Error 1"
> >
> > I would be really appreciated if anyone can help me with this problem.
> > Regards
> >
> >
> >
> >
> >
> >
> >
> >
>
>
>
> --
> Kind regards Nick
>

[SIESTA-L] [***Posible SPAM***]2

[Farzaneh Farzadi]

Dear users

I'm a new user of SIESTA code (siesta-3.2 version). Please help me with the
following trouble:
 I need the Pdosxml executive file to draw .PDOS, but this executive file
is not created in pdosxml folder via "make" command and a screen appears
indicating the following error:

"Making sure that the xmlparser library is compiled...
(cd ../../Obj/xmlparser ; make "VPATH=../../Src/xmlparser")
make[1]: Entering directory
'/home/farzadi/pakage/siesta-3.2-pl-5/Obj/xmlparser'
make[1]: Nothing to be done for 'module'.
make[1]: Leaving directory
'/home/farzadi/pakage/siesta-3.2-pl-5/Obj/xmlparser'
f95  -c -g -O2  -I../../Obj/xmlparserm_pdos.f90
m_pdos.f90:13:4:
 use flib_sax
   1
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.
../../Obj/arch.make:66: recipe for target 'm_pdos.o' failed
make: *** [m_pdos.o] Error 1"

I would be really appreciated if anyone can help me with this problem.
Regards

Re: [SIESTA-L] [***Posible SPAM***]2

[Nick Papior]

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 me with the
> following trouble:
>  I need the Pdosxml executive file to draw .PDOS, but this executive file is
> not created in pdosxml folder via "make" command and a screen appears
> indicating the following error:
>
> "Making sure that the xmlparser library is compiled...
> (cd ../../Obj/xmlparser ; make "VPATH=../../Src/xmlparser")
> make[1]: Entering directory
> '/home/farzadi/pakage/siesta-3.2-pl-5/Obj/xmlparser'
> make[1]: Nothing to be done for 'module'.
> make[1]: Leaving directory
> '/home/farzadi/pakage/siesta-3.2-pl-5/Obj/xmlparser'
> f95  -c -g -O2  -I../../Obj/xmlparserm_pdos.f90
> m_pdos.f90:13:4:
>  use flib_sax
>1
> 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.
> ../../Obj/arch.make:66: recipe for target 'm_pdos.o' failed
> make: *** [m_pdos.o] Error 1"
>
> I would be really appreciated if anyone can help me with this problem.
> Regards
>
>
>
>
>
>
>
>



-- 
Kind regards Nick

Re: [SIESTA-L] [***Posible SPAM***]2

[sauluck]

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 should I include drude
> term? Kindly guide me to chose relaxation time for my system.
>
> I am waiting for your suggestion.
>
> Thanks in advance.
>
> Sincerely
> Barnali
>
>
> On Wed, Feb 17, 2016 at 6:02 PM,  wrote:
>
>> 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 graphene like  2D sheet
>> > using
>> > SIESTA 3.2. The band structure confirms its metallic nature and  the
>> > *.EPSIMG (was generated after optical calculation) shows  W_p is
>> non-zero,
>> > i.e.  W_p =0.0013.  As I know that the  drude term is to be included
>> for
>> > metal, now my queries are -
>> > For calculating optical properties  using optical.f should I  include
>> > drude term?
>> >  Is it necessary to include drude term for my system? If it is
>> necessary,
>> > then how can I choose relaxation time?  I will be grateful if anyone
>> > guide
>> > me to choose relaxation time for graphene like 2D sheet? I am waiting
>> for
>> > any response.
>> >
>> > Thanks in advance.
>> >
>> > Sincerely
>> > Barnali Bhattacharya
>> > Ph.D. Student,
>> >  Assam University, Silchar, India
>> >
>>
>>
>> --
>> Prof. Sushil Auluck  Phone:+91-512-6797092/6148
>> Department of Physics  +91-512-6798177(Home)
>> Indian Institute of Technology   Cell :+91-9305548667
>> Kanpur 208016 (UP)   Fax  :+91-512-6790914
>> IndiaE-mail:saul...@iitk.ac.in
>>  ...:saul...@gmail.com
>> http://www.iitk.ac.in/phy/People/phy_facvis.html
>> http://www.iitk.ac.in/phy/New01/profile_SA.html
>> http://www.iitk.ac.in/phy/index.php/people/faculty
>>
>> http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck
>> ...
>> ~
>>
>


-- 
Prof. Sushil Auluck  Phone:+91-512-6797092/6148
Department of Physics  +91-512-6798177(Home)
Indian Institute of Technology   Cell :+91-9305548667
Kanpur 208016 (UP)   Fax  :+91-512-6790914
IndiaE-mail:saul...@iitk.ac.in
 ...:saul...@gmail.com
http://www.iitk.ac.in/phy/People/phy_facvis.html
http://www.iitk.ac.in/phy/New01/profile_SA.html
http://www.iitk.ac.in/phy/index.php/people/faculty
http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck
...
~

Re: [SIESTA-L] [***Posible SPAM***]2

[Barnali Bhattacharya]

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 for your suggestion.

Thanks in advance.

Sincerely
Barnali


On Wed, Feb 17, 2016 at 6:02 PM,  wrote:

> 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 graphene like  2D sheet
> > using
> > SIESTA 3.2. The band structure confirms its metallic nature and  the
> > *.EPSIMG (was generated after optical calculation) shows  W_p is
> non-zero,
> > i.e.  W_p =0.0013.  As I know that the  drude term is to be included for
> > metal, now my queries are -
> > For calculating optical properties  using optical.f should I  include
> > drude term?
> >  Is it necessary to include drude term for my system? If it is necessary,
> > then how can I choose relaxation time?  I will be grateful if anyone
> > guide
> > me to choose relaxation time for graphene like 2D sheet? I am waiting for
> > any response.
> >
> > Thanks in advance.
> >
> > Sincerely
> > Barnali Bhattacharya
> > Ph.D. Student,
> >  Assam University, Silchar, India
> >
>
>
> --
> Prof. Sushil Auluck  Phone:+91-512-6797092/6148
> Department of Physics  +91-512-6798177(Home)
> Indian Institute of Technology   Cell :+91-9305548667
> Kanpur 208016 (UP)   Fax  :+91-512-6790914
> IndiaE-mail:saul...@iitk.ac.in
>  ...:saul...@gmail.com
> http://www.iitk.ac.in/phy/People/phy_facvis.html
> http://www.iitk.ac.in/phy/New01/profile_SA.html
> http://www.iitk.ac.in/phy/index.php/people/faculty
>
> http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck
> ...
> ~
>


2N_CHAIN
Description: Binary data

Re: [SIESTA-L] [***Posible SPAM***]2

[sauluck]

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 graphene like  2D sheet
> using
> SIESTA 3.2. The band structure confirms its metallic nature and  the
> *.EPSIMG (was generated after optical calculation) shows  W_p is non-zero,
> i.e.  W_p =0.0013.  As I know that the  drude term is to be included for
> metal, now my queries are -
> For calculating optical properties  using optical.f should I  include
> drude term?
>  Is it necessary to include drude term for my system? If it is necessary,
> then how can I choose relaxation time?  I will be grateful if anyone
> guide
> me to choose relaxation time for graphene like 2D sheet? I am waiting for
> any response.
>
> Thanks in advance.
>
> Sincerely
> Barnali Bhattacharya
> Ph.D. Student,
>  Assam University, Silchar, India
>


-- 
Prof. Sushil Auluck  Phone:+91-512-6797092/6148
Department of Physics  +91-512-6798177(Home)
Indian Institute of Technology   Cell :+91-9305548667
Kanpur 208016 (UP)   Fax  :+91-512-6790914
IndiaE-mail:saul...@iitk.ac.in
 ...:saul...@gmail.com
http://www.iitk.ac.in/phy/People/phy_facvis.html
http://www.iitk.ac.in/phy/New01/profile_SA.html
http://www.iitk.ac.in/phy/index.php/people/faculty
http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck
...
~

[SIESTA-L] [***Posible SPAM***]2

[Barnali Bhattacharya]

Respected SIESTA users (Marty Blaber)

I am calculating the optical properties of  a graphene like  2D sheet using
SIESTA 3.2. The band structure confirms its metallic nature and  the
*.EPSIMG (was generated after optical calculation) shows  W_p is non-zero,
i.e.  W_p =0.0013.  As I know that the  drude term is to be included for
metal, now my queries are -
For calculating optical properties  using optical.f should I  include
drude term?
 Is it necessary to include drude term for my system? If it is necessary,
then how can I choose relaxation time?  I will be grateful if anyone  guide
me to choose relaxation time for graphene like 2D sheet? I am waiting for
any response.

Thanks in advance.

Sincerely
Barnali Bhattacharya
Ph.D. Student,
 Assam University, Silchar, India