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Topics - rebeda

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1
General Questions and Answers / Re: calculation of gate voltage Vs conductance for each bias voltages - reg.
« on: October 25, 2019, 22:33 »
Dear Sir,

Looking at the link below, I have successfully calculated conductance at different gate voltages.

https://docs.quantumwise.com/tutorials/graphene_nanoribbon_device/graphene_nanoribbon_device.html

How can I calculate the same for each of bias voltages (for 0.05 to 0.05 V(say))?
My aim is to draw coulomb diamond or conductance stability diagrams (2D contour plot) having Vg as the x-axis, Vb as y-axis and dI/dV as z-axis. Will you please help me.....  :(

Regards,
Rebeda

2
General Questions and Answers / Re: Script file for running batch job (quantum atk 2019.03)- reg.
« on: October 17, 2019, 08:17 »
Dear Sir,

With reference to the attached script file made for running batch job using ATK (version:2015.1) , will you please provide the new script file for execution of QuantumATK 2019.03 in batch?

Waiting for your kind reply..

Regards,
Rebeda

3
General Questions and Answers / spin transfer torque - reg.
« on: September 9, 2019, 08:18 »
I have been trying to perform spin transfer torque calculation for my system following the step by step procedure as given in the link below:

https://docs.quantumwise.com/tutorials/spin_transfer_torque/spin_transfer_torque.html

But  every time in the middle of the Collinear Initial State calculations, it stops the execution showing the error below:

#Warning
#The provided initial state parameter has no pre-calculated data.
#Proceeding without setting an initial state

will you please help me....

Regards,
Rebeda

4
General Questions and Answers / Thermoelectricity as a function of temperature
« on: March 7, 2018, 13:29 »
Calculating thermoelectric  coefficients in the "vnl" window under the "thermoelectric  coefficients" calculator is a time consuming process as I need to extract all the thermoelectric  coefficients at various temperature (10 to 600K )for 12 molecular junctions.

So, I downloaded a python script (attached below)  from forum for extracting all the thermoelectric coefficients at temperature upto 600 K.

When I executed the script, the thermoelectric coefficients (such as conductance , thermopower, ZT , Peltier cofficient and electrical thermal conductance ) extracted were not the same compared to the coefficients calculated from the vnl window...

Will you please help me.
Regards,
Rebeda

5
General Questions and Answers / Transmission projection
« on: December 15, 2017, 08:17 »
Dear Sir,
Following the script files given in the link : https://quantumwise.com/documents/tutorials/latest/LowLevelEntities/index.html/chap.transmissionprojection.html

I performed transmission projection calculation for my system using ATK Vnl 2015.1 . But I have encountered some problems while executing the mpsh.py file. Given below:-

+------------------------------------------------------------------------------+

Timing:                          Total     Per Step       

--------------------------------------------------------------------------------

File IO, nlread         :      28.17 s      14.09 s      49.90|=============|
Loading Modules + MPI   :       3.99 s       3.99 s       7.06|=|
--------------------------------------------------------------------------------
Total                   :      56.47 s
eigen energy  123 -3.96173022816 eV
Traceback (most recent call last):
  File "mpsh.py", line 65, in <module>
   
  File "A:\Softwares\vnl\projection\3co\utilities.py", line 79, in vectorToGrid
    vectorBoundaryConditions(boundary_conditions),
NameError: global name 'vectorBoundaryConditions' is not defined


I have attached the related python files which I created for my system {AuNW(111)-Co3(dpa)4(SCN)2-AuNW(111)}.

Will you please help me  :-[ :-[ :'( :'( :-\ :-\ :'( :'(

Regards,
Rebeda

6
General Questions and Answers / Negative inelastic transmission
« on: November 8, 2016, 14:27 »
Dear Sir,

According to my knowledge transmission, being a probability, can have minimum value of 0 and maximum of 1 (though it depends on the no. of channels available for conduction) and hence,  is always positive, but refering to one of your quantumwise tutorial-
link: http://quantumwise.com/support/tutorials/item/877-inelastic-electron-spectroscopy-of-h-molecule-between-1d-au-chains
I observe negative inelastic transmission at mode 0 and mode 5 in the IETS study of H molecule between 1D Au chains. I am not able to interpret this "negative inelastic transmission". In other words, how transmission can have negative values in this case, though for IETS, one can understand to have both positive and negative values.
Will you please help me?

Regards,
Rebeda :( :( :(

7
General Questions and Answers / Tremolox Package
« on: August 31, 2015, 11:32 »
How do I generate interatomic potential parameter sets for a system consisting of Au, S, C, N, Cr and H ?

8
General Questions and Answers / electron-phonon interaction in two probe system
« on: June 8, 2015, 10:50 »
Can we calculate electron-phonon interaction for two probe system ?

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