[SIESTA-L] Postdoc position for DFT + DMFT

[Pablo Ordejón]

Dear SIESTA community,

I am forwarding an announcement for a Postdoctoral position to work on the 
implementation of DMFT in DFT codes, including SIESTA.

Best regards,
Pablo Ordejón




The University of Illinois at Chicago and West Virginia University seek to hire 
a Postdoctoral Research Associate– Computational Condensed Matter Physics. This 
position supports the SI2-SSE-NSF project titled “Software framework for 
strongly correlated materials: from DFT to DMFT” by  Hyowon Park (University of 
Illinois at Chicago) and Aldo Romero (West Virginia University), both PIs. The 
post-doctoral researcher will be involved in ab initio and many body theory 
calculations and implementation of different algorithms used to characterize 
strongly correlated materials.



A PhD in physics, chemistry, materials science, or engineering; and experience 
in density functional theory and many body theory are required. Experience in 
the use of diverse crystal modelling techniques is preferred, in particular 
with the use of ab initio codes such as Abinit, VASP, Siesta, Quantum Espresso 
and/or ELK. Publications in the field by using these codes and with materials 
related to the proposal will be considered a plus. A good programming 
experience is necessary, in particular with Python and Fortran. The incumbent 
will also provide support to the group members and visitors to different levels.



Applicants should submit a CV, a statement of research interest and the names 
and email addresses of three references in the following link by December 15, 
2017.

https://jobs.uic.edu/job-board/job-details?jobID=87333

The start date can be determined in mutual agreement.





Prof. Aldo Humberto Romero

American Physical Society Fellow
Assistant Editor EPJB

Physics and Astronomy Department

West Virginia University

Phone: (304) 2936317

email: alrom...@mail.wvu.edu

[SIESTA-L] Bond current

[Zara Nosh]

Dear all,
The attached picture shows the  Fig. 4 of "PRB 86, 115419 (2012)", where
the transmission pathway of  graphene nanoribbon with different terminated
have been shown.
As the figure shows there are two types of current flow: the first flows
from the right electrode to the left (in a zigzag path), the second is a
hoping current in the opposite direction which flows from the left to the
right  electrode.

The origin and effect of the second current pathway is not clear for me,
does it show the reflection of the main current?

I really appreciate your help in advance.
Best regards,
Zara

Re: [SIESTA-L] [***Posible SPAM***]Sin Asunto/Subject is blank

[Farzaneh Farzadi]

*Thanks a lot* !

On Tue, Oct 24, 2017 at 6:05 PM, Mostafa Shabani <
mostafa.nanophys...@gmail.com> wrote:

> The easy way to do that to update your old fdf file to the new one you can
> use ts2ts in ( Util/TS/ts2ts)
>
> On Oct 24, 2017 12:22, "Mostafa Shabani" 
> wrote:
>
>> You should change the input fdf parameters based on new version.
>>
>> On Oct 23, 2017 18:00, "Farzaneh Farzadi"  wrote:
>>
>>> *Dear users *
>>>
>>> I
>>> * have installed  Tbtrans in 4.1-b3 version recently. before that, i
>>> used 3.2 version.*
>>> *now when i run my fdf file in new version, i run into an
>>> error,however,  it is successfully performed *
>>>
>>> *in 3.2 version.*
>>> *error is:*
>>> reinit: 
>>> ---
>>> reinit: System Name: stagg
>>> reinit: 
>>> ---
>>> reinit: System Label: stagger-scat
>>> reinit: 
>>> ---
>>> Could not find electrode: left
>>> Could not find electrode: left
>>> Stopping Program from Node:0
>>> Stopping Program from Node:0
>>> 
>>> --
>>> MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
>>> with errorcode 1.
>>>
>>> *my some part of input is as follows:*
>>>
>>> #==
>>> #   *** GENGF OPTIONS ***
>>> #==
>>>
>>> TS.ComplexContour.Emin-24 eV
>>> TS.ComplexContour.NPoles   10
>>> TS.ComplexContour.NCircle  26
>>> TS.ComplexContour.NLine11
>>>
>>> # BIAS OPTIONS
>>>
>>> TS.biasContour.NumPoints   10
>>>
>>> # TS OPTIONS
>>>
>>> TS.Voltage 0.3  eV
>>>
>>> # TBT OPTIONS
>>> TS.TBT.Emin -3 eV
>>> TS.TBT.Emax +3 eV
>>> TS.TBT.NPoints 500
>>> TS.TBT.NEigen 3
>>> TS.TBT.Eta0.01 Ry
>>> # Write electrode hamiltonian
>>> TS.SaveHS   .true.
>>> TS.SaveLead .true.
>>>
>>> WriteDM T
>>> TS.MixH T
>>> TS.UpdateDMCROnly   T
>>> SCFMustConverge T
>>> #==
>>> #*** ELECTRODE 
>>> #==
>>>
>>>
>>> #LEFT ELECTRODE
>>> TS.HSFileLeft  ./stagg-elec.TSHS
>>> TS.NumUsedAtomsLeft   27
>>> TS.BufferAtomsLeft0
>>>
>>> #RIGHT ELECTRODE
>>> TS.HSFileRight  ./stagg-elec.TSHS
>>> TS.NumUsedAtomsRight  27
>>> TS.BufferAtomsRight   0
>>>
>>> #==
>>> #*** SCATTER 
>>> #==
>>>
>>> TS.TBT.HSFile   ./stagger-scat.TSHS
>>>
>>> *what changes should be done to remove the error?*
>>> *Thanks a lot*
>>>
>>