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Topics - Sabyasachi Sen

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1
General Questions and Answers / Problem in spin polarized Seebeck coefficient run using QuantumATK2022.03
« on: April 29, 2023, 10:02 »
Following error has been obtained in Spin Polarized Seebeck Coefficient. Kindly, resolve.
Related Seebeck_coefficient.py

/home/physics/QuantumATK/QuantumATK-T-2022.03-SP1/libexec/mpiexec.hydra -n 1 /home/physics/QuantumATK/QuantumATK-T-2022.03-SP1/bin/atkpython seebeck_coefficient.py gc4n3-mn-c7-opt-thermo.hdf5 300 0.0 &
[1] 107979
[physics@dpscluster thermo]$

License Error: Unable to obtain a required license for the
requested license feature. It could mean there are no valid
licenses left, a problem with the connection to the license
server, or the license file does not contain the requested feature.
See below for more details.

Cannot find license file.
 The license files (or license server system network addresses) attempted are
listed below.  Use LM_LICENSE_FILE to use a different license file,
 or contact your software provider for a license file.
Feature:       qatk_python
License path:
FlexNet Licensing error:-1,234

License configuration (environment variables):
---------------------------------------------------------------------------
SNPSLMD_LICENSE_FILE = ''
---------------------------------------------------------------------------
*** Make sure to include the information above when contacting support ***

For assistance on resolving this matter, there are several options:

* Consult the FAQ:
  https://docs.quantumatk.com/faq/faq.html
* Read the installation guide:
  https://docs.quantumatk.com/guides/guides.html
* Find help on the Forum:
  https://forum.quantumatk.com
* Contact support:
  https://solvnet.synopsys.com


2
General Questions and Answers / problem in bias dependent charge transfer and mulliken population analysis
« on: July 23, 2018, 15:25 »
While running a voltage dependent mulliken population analysis and bias dependent charge transfer,   I getting error code,

Traceback (most recent call last):
  File "mulliken-analysis.py", line 24, in <module>
    builder = calculator_builder()(configuration_list[0], calculator)
NameError: name 'calculator_builder' is not defined


Related input and log file is shared herewith.

kindly help

3
General Questions and Answers / error in running a script file of MPSH calculations
« on: July 11, 2018, 11:27 »
Here I attached PY and log file about MPSH calculation. I can't run this file. please check it and reply me as soon as possible.

4
General Questions and Answers / error in property calculation like transpath
« on: June 19, 2018, 13:41 »
I attach herewith a .py file for transpath calculation and error I got while running the job (.log file).
Kind, suggest how to improve.

Similar error is also observed in DoS run.

5
General Questions and Answers / New synopsy licence is not detectable as it not in .lic form
« on: May 5, 2018, 19:03 »
Kindly help me in sorting out the issue that new licence that  I recently received from synopsys. It is a .txt file and not in .lic form. When tried to install the file is not being detectable by machine and I could not  install VNL 2017.2. Please help/

6
General Questions and Answers / Is there any way out to get phonon scattering information data/graph
« on: March 26, 2018, 13:07 »
In thermoelectric property calculation thermal conductivity has two parts electronic part and phononic part. Now this phonons gets transferred and scattered between two electrodes. We obtained phonon transmission spectra. Is there any way out to get phonon scattering information data/graph as in deciding final thermoelectric behavior phonon scattering plays a signifant role.

7
General Questions and Answers / calculation of capacitance
« on: March 8, 2018, 13:17 »
Recently we have tried to calculate nano-capacitor action in a tow-probe structure. Related Mulliken population, electron difference density, electron difference potential have been calculated. When compared with tutorial given I could not found out the meaning of following terms and how they are calculated, please clarify.
These terms are, net Mulliken charge; is it charge per atom of the electrode part of central region, please clarify.

Accumulated Mulliken charge, meaning not clear. Is the difference between charge on electrode at 0V and finite bias.

Induced charge vs voltage plot, is it the difference in chage per atom of the electrode and molecular part in central region at a given voltage.

please respond at the earliest. From tutorials these issue are not very clear, so please note that.




8
General Questions and Answers / phonon transmission and thermoelectic-job shows error with Huckel caln
« on: December 12, 2017, 14:23 »
I attach herewith input and output file of a phonon transmission followed by thermoelectic job using Huckel Caln, where I am getting 'Hangup error'. Please resolve. I have tried with Classical and Slater-Koster basis set, but could not prepare input due to lack of basis set for the element Thalium (Tl).


9
General Questions and Answers / Problem in running phonon bandstructure
« on: November 25, 2017, 12:01 »
I am facing repetitive problem in running the attached phonon band structure run, kindly suggest where to improve.

10
General Questions and Answers / error in ruuning trasnport job
« on: November 17, 2017, 11:31 »
I got following error in running one IV job, please help me in sorting out this as per attachment.

Related input is also attached.


11
General Questions and Answers / Calculation of tunneling parameter in Quantumwise
« on: October 25, 2017, 15:12 »
Earlier I raised similar question of how to attain tunneling parameter in a two-probe calculations. At that time it is replied that in future version same to be incorporated. Please let me know is it possible to get tunneling parameter in VNL 2016.4

12
General Questions and Answers / A long duration job in quantumwise 2016.4 showing reglar error
« on: October 18, 2017, 12:42 »
While running a long duration job we are continiously getting the same error. Please help

Screene-shots attached.

13
General Questions and Answers / getting text data from graph
« on: August 26, 2017, 11:29 »
While analyzing IETS data in 2016 version, I-V, dI/dV, d2I/dV2 curves are easily obtained but from the graph one can not save the text data. Kindly help how to get this text data or how to save these data from the graphs.

Sabyasachi Sen

14
General Questions and Answers / error in MPSH run
« on: March 8, 2017, 12:24 »
Please see the attached screen shot where it shows in MPSH run in spin down channel of a two -probe run. It worked well with up channel, suggest how do I get spin down MPSH states.

with regards,


Sabyasachi sen

15
General Questions and Answers / How to get the elements of scattering matrix and scattering rate
« on: February 18, 2017, 08:04 »
Dear Sir,

Kindly inform me how to get elements of scattering matrix in IETS run; or how to get scattering rate in IETS calculations.

with regards,

Sabyasachi Sen

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