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Messages - Jahanzaib

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31
General Questions and Answers / Re: Bond distance
« on: May 31, 2023, 01:15 »
In general, when the bond distance between two atoms is larger than the sum of their covalent radii, it suggests that the interaction is more likely to be a non-covalent interaction, such as a van der Waals interaction, rather than a typical covalent bond.

In your case, if the bond distance between the Si and O atoms is significantly larger (199 pm) than the sum of their covalent radii (116 pm + 63 pm = 179 pm), it suggests that the interaction is more likely to be a van der Waals interaction rather than a typical covalent bond. However, it is important to note that the classification of an interaction as covalent or non-covalent is not always straightforward and can depend on various factors, including the nature of the atoms involved and the specific molecular environment.

32
General Questions and Answers / Broadening in TS
« on: May 30, 2023, 22:50 »
Hello Expert,
I have attached .py file for my Transmission spectra code - I am afraid I don't have an idea "how to broaden the transmission curve".
Is there a way I can add gaussian or tetrahedron broadening?


Thank you

33
any one kindly guide me?

34
General Questions and Answers / Re: I-V curve
« on: May 17, 2023, 17:13 »
Thank you so much for guidance. I think I couldn't explain what I meant - sorry for that.

I am interested to know  it is necessary to calculate the transmission spectra (at zero or finite bias) first then subsequently utilize the .hdf5 file to calculate I-V curve or we can do I-V curve separately for devices (no need to utilized .hdf5 file of transmission spectra).


35
General Questions and Answers / I-V curve
« on: May 17, 2023, 14:24 »
Hello Expert,
Could anyone please provide guidance on the recommended procedure for obtaining the current-voltage (I-V) curve in the context of quantum transport calculations? Specifically, I would like to understand if it is necessary to calculate the transmission spectra (at zero or finite bias) beforehand and subsequently utilize the .hdf5 file containing the transmission data for the construction of the I-V curve or we directly calculate I-V curve.

Your expertise in this matter would be greatly appreciated.

Thank you

36
Thank you Dr. Blom for guidance - I adjusted my code and it's working.

I have successfully got the transmission spectra for zero and -0.3V bias and my code works well for zero bias but when I am updating my code for -0.3V - It works but doesn't look the spectra which I got from transmission analyzer (I have attached both graphs which I got from my code and other from transmission analyzer)

I have attached my .py code for -0.3V and .py file. Need you suggestion what's wrong in my code.


37
Thank you so much Dr. Blom for your guidance. I really appreciate your effect.

I tried what you mentioned and modified my script - still got error. I have attached two .out files ( i tried to attach .hdf5 files but i couldn't) for zero bias and -0.3V, and also my modified .py script - can you please have a look what I am doing wrong. More specifically, I am interested in getting the finite bias transmission spectra via atkpython similar to one which we can from transmission analyser in quantumatk.


Thank you

38
General Questions and Answers / Error
« on: May 12, 2023, 14:31 »
I am calculating IV curve and got error.
How to get rid of this error
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 14172 RUNNING AT comp0208
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================

===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 14172 RUNNING AT comp0208
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
   Intel(R) MPI Library troubleshooting guide:
      https://software.intel.com/node/561764
===================================================================================
~                                                                                     

39
any one guide me kindly?

40
I have calculated the transmission spectra for device configuration, wants to gets the graph using atkpython. I modify the code for transmission up and down but got error - I modify like
T(up) = df["T(up)"].values
T(down) = df["T(down)"].values

for DOS, It was this way but i dont have an idea how to adjust the below for transmission spectra
# calculate the DOS spectrum with spin up
dos_Up = dos.gaussianSpectrum(energies, broadening = 0.01*eV, spin=Spin.Up)
# calculate the DOS spectrum with spin up
dos_Down = dos.gaussianSpectrum(energies, broadening = 0.01*eV, spin=Spin.Down)


 I have attached .pyfile for complete code. Anyone guide me how I modify this and get my spectra in atkpython.

Thank you so much


41
General Questions and Answers / Re: IV CURVE
« on: April 19, 2023, 05:28 »
Can anyone help me? I have attached the .py file.

Thank you

42
General Questions and Answers / IV CURVE
« on: April 17, 2023, 07:01 »
Hello expert
I have attached .py file for my system, I am interested to calculated Transmission spectra and IV but it's not done after 4 days. Can any one have a look in my .py input file and suggest me what I am doing wrong.
I separately calculated transmission spectra - I got result. From .hdf5 file of Transmission spectra, i tried to calculated IV curve - still it's not giving me results after 4 days.
 
Thank you

43
Hello Expert.

I am interested to understand the medium basis set for PseudoDojo Pseudopotentials. What is medium basis set ? I studied but I am confused. Could any one guide me about "medium basis set for Pseudo Dojo Pseudopetential?

44
General Questions and Answers / Re: Molecular Energy Spectrum
« on: March 14, 2023, 03:08 »
Thank you Prof. Blom for your response.

I have computed transmission spectra(TS) and DDOS, so I want to compare which peak in TS is associated with which energy level and similar for DDOS? I have already calculated the MPSH for that but could not figure it ?

I also followed the tutorial of Molecular devices (https://docs.quantumatk.com/tutorials/molecular_device/molecular_device.html) but I couldn't figure out

- when MPSH with Atom indices (37,38,39,40,41,42,43,44,45,46) are computed and in next step why quantum number 13, 14, 15, 16 were chosen?

45
General Questions and Answers / Re: Molecular Energy Spectrum
« on: March 10, 2023, 16:05 »
This is MES for fe orbital, and I don't have an idea - how to interpret this. I have already attached output of this in previous message. Guide me

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