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General Questions and Answers / The accuracy of ATK electronic structure calculation
« on: March 23, 2022, 19:53 »
We have a received a comment from a reviewer as follows regarding the ATK (which I think is a serious comment on the software capability):
"As we all know, ATK is a software for calculating transport properties, and it is not accurate for the calculation of electronic structure. Can the authors repeat the main results in the article using VASP or QE? "
Is he/she right? Is there any scientific implementation limitation in ATK compared to VASP/QE? He is suggesting to redo all the calculations using VASP or QE. This doesnt make sense. Just for the info, in our work, we did HSE06 functional based bandstructure calculation to get better accuracy over PBE. Is there any method available in VASP/QE better than ATK for electronic structure calculation?
Could anybody please clarify this? Is there any benchmarking / comparative study of ATK with VASP/QE for known systems?
Thank you very much.
"As we all know, ATK is a software for calculating transport properties, and it is not accurate for the calculation of electronic structure. Can the authors repeat the main results in the article using VASP or QE? "
Is he/she right? Is there any scientific implementation limitation in ATK compared to VASP/QE? He is suggesting to redo all the calculations using VASP or QE. This doesnt make sense. Just for the info, in our work, we did HSE06 functional based bandstructure calculation to get better accuracy over PBE. Is there any method available in VASP/QE better than ATK for electronic structure calculation?
Could anybody please clarify this? Is there any benchmarking / comparative study of ATK with VASP/QE for known systems?
Thank you very much.