Messages

1

General Questions and Answers / Band structure of VSe2

« on: July 19, 2018, 12:23 »

Dear all,

I have made a structure of 2D single layer VSe2  (3*3  supercell).  I want to calculate the Band structure of VSe2  layer as given in paper (Phys. Chem. C, 2014, 118, 21264–21274) . But I'm not able to add G, M, K,G points to my python script for calculate the Band structure a/c to given in paper.

Here, I attach the python script of VSe2 structure.


Thanks,

2

General Questions and Answers / Re: Error in Total Readenergy calculation for Single Electron Transistor

« on: February 9, 2018, 13:36 »

I have upload all the important  files here.

https://drive.google.com/drive/folders/1HMU86N221cQZG4vDgPceUFgXv3KCNWdN?usp=sharing

3

General Questions and Answers / Re: Error in Total Readenergy calculation for Single Electron Transistor

« on: February 8, 2018, 11:58 »

As your suggestion, I replace in line 24 by if id[0].cls == TotalEnergy:  however, I am unable to run the script of Total readenergy . it show the error massage is AttributeError: type object 'BulkConfiguration' has no attribute 'cls' . please help me for this solving problem.
Thanks

4

General Questions and Answers / Error in Total Readenergy calculation for Single Electron Transistor

« on: February 6, 2018, 14:08 »

I am currently using ATK 2017.12 for understanding the behaviour of Single electron transistor as given in the tutorial (https://quantumwise.com/documents/tutorials/latest/BenzeneSET/index.html/). However, I am unable to run the script (totalreadenergy.py) for calculating total energy at different gate voltages. This script was running successfully in 2016 version of ATK. But with the latest version, the error message is "No total energy in NC file", although the energy is calculated and I can read them. Please help me fixing this issue. Thanks.