gt; band-foldings (which may, or may not, be desired).
>
> 2016-07-20 6:32 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>:
>
>> Dear SIESTA users,
>>
>> I'm trying to calculate band structure of ZGNR. But the obtained result
>> seems wrong. I checked everything but I
Dear siesta users,
According to helpful advices of some friends (Nick, Kamaraj,..), I reduced
geometry to unit cell for calculation of ZGNR band structure.
Whether we have to use minimal unit cell for doped ZGNR or not?
Kind regards,
Maryam Jamaati
e this paper. It is
> general manner. I did not dealt with supercells but do not think your
> problem is critical.
>
> 2016-07-30 23:00 GMT+04:00 Riya Rogers <rogers.riy...@gmail.com>:
>
>> Doped means is it replacement of carbon or other molecule in vicinity?
>>
>>
calculation.
I attach my code and results.
Would you please help me to calculate band structure of supercell correctly.
Sincerely,
Maryam Jamaati
electronic structure from the file
> H = sisl.get_sile(sys.argv[1]).read_es()
> H.write('output.nc')
> >>> script end <<<
>
> 2017-05-21 7:26 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>:
>
>> Dear siesta users,
>>
>> In order to convert from T
to create intent(cache|hide)|optional array— must have
defined dimensions but got (3,0,)
Best Regards,
Maryam Jamaati
On Wed, May 24, 2017 at 11:21 AM, Nick Papior <nickpap...@gmail.com> wrote:
> I haven't tried the fortran extensions through pip.
>
> Could you please try a
; installation log.
>
> 2017-05-27 7:54 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>:
>
>> Dear Nick,
>>
>> Thank you for your help.
>> I have installed sisl package. It was installed completely and correctly
>> as you can see in the below:
&
ly 4.1-b2 is
> the latest).
>
> 2017-06-11 15:52 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>:
>
>> Dear Nick,
>>
>> Many thanks for your attention.
>> I have used "GNU Fortran (Ubuntu 4.8.4-2ubuntu1~14.04.1) 4.8.4
>> 2013 Free Software Foundation, Inc.&q
have a fortran compiler? I.e. try and install gfortran:
> sudo apt-get install gfortran (for Debian style distros)
>
> 2017-05-29 15:36 GMT+02:00 maryam jamaati <m.sjama...@gmail.com>:
>
>> Dear Nick,
>>
>> I have installed sisl manually by "$> python setup.py in
Dear siesta users,
In order to convert from TSHS to nc we used this small script from (
https://answers.launchpad.net/siesta/+question/435947):
#!/usr/bin/env python
import sys
import sisl
# Read the electronic structure from the file
H = get_sile(sys.argv[1]).read_es()
H.write('output.nc')
»>
Dear Nick,
Thanks for your kind help.
yours sincerely,
maryam jamaati
On Tue, Jan 23, 2018 at 11:13 AM, Nick Papior <nickpap...@gmail.com> wrote:
> Hi,
>
> 1) Use the latest version of Inelastica, https://sourceforge.net/projects/
> inelastica/files/inelastica-code-446.zip/d
Dear siesta users,
How we can specify number of wfs.band.max for calculation of fatband?
sincerely yours,
maryam jamaati
Dear Afsal,
Many thanks for your attention and kind helps.
We solved our problem. But we don't know how we can determine wsf.band.max
value for e.g. hybrid graphene/hBN systems.
How this value is related to the system component.
Best Regards,
Maryam Jamaati
On Tue, Feb 6, 2018 at 1:53 AM
Dear Afsal,
Thanks a lot for your kind helps. We read the mentioned tutorial. But our
problem doesn't solve.
We want to know how one can specify WFS.Band.Max for different physical
systems.
Best regards,
Maryam Jamaati
On Fri, Feb 2, 2018 at 2:13 AM, KAREEKUNNAN Afsal <af...@jaist.ac.jp>
Dear Siesta users,
We use eigenchannels from inelastica to get local current and MPSH from
transiesta output file "*. TSHS". But when running inelastica the below
error appears:
sudo EigenChannels -F 181 -L 195 -w XSF -f olymchap.fdf -u —nobulk
../eigenchannel/
[sudo] password for sf:
SVN $Id:
2.7/site-packages/sisl/io/sile.py", line
753, in _variable
return self._variables(self, name, tree=tree)
File "/home/sf/.local/lib/python2.7/site-packages/sisl/io/sile.py", line
766, in _variables
return n.variables[name]
KeyError: 'DOS'
We would be pleased if one could help us to solve the problem.
Sincerely yours,
maryam jamaati
the problem.
Best regards,
Maryam Jamaati
TBTransv0.fdf
Description: Binary data
the problem.
Best regards,
Maryam Jamaati
TBTransv0.fdf
Description: Binary data
Dear Esmaeil,
Thank you for your kind helps.
We have done this before but it didn't work and the problem was still
outstanding.
Best wishes,
Maryam Jamaati
On Sun, Nov 11, 2018 at 12:32 AM Esmaeil Farajpour Bonab <
e.farajpou...@gmail.com> wrote:
> Dear Maryam,
>
> Please c
Dear El_abed,
Thanks a lot for your attention.
We have coped MD and TSDE file from obtained zero voltage, but it doesn't
solve the problem and still it doesn't converge.
Best regards
Maryam Jamaati
On Sun, Nov 11, 2018 at 12:31 AM El-abed Haidar
wrote:
> Hello Maryam,
>
> In addition t
do you suggest?
Best regards,
Maryam Jamaati
On Sun, Nov 11, 2018 at 12:32 AM Leonardo Fonseca
wrote:
> Hello,
>
> First of all, I wonder why you are using so many k-points along z given
> the size of this system in this direction. Regarding your question, I have
> two suggestion
-1. avg_m = 0.56860E-06
Best regards,
Maryam Jamaati
Dear Dr. Papior,
I appreciate your attention to this matter.
Sincerely yours,
Maryam Jamaati
On Tue, Nov 20, 2018 at 12:31 AM Nick Papior wrote:
> These are not errors, you can "safely" ignore them. In the next 4.1-b5/4.1
> release the manual will contain details o
23 matches
Mail list logo
