 Re: For band calculation of MoS2, I found band edges are correct, but not for the higher bands. ( No.1 ) |
- Date: 2015/03/24 19:48
- Name: Artem Pulkin <artem.pulkin@epfl.ch>
- Hi,
Sure, you HAVE to test your band structure against your PAO basis set. Fortunately there is a plenty of papers with MoS2 band structures derived from OpenMX, QE and VASP - you are welcome to compare with those.
From my experience QE and OpenMX are pretty consistent in the range of 4eV near the Fermi level. If you expect some particular answer please post the details of your calculations.
Artem
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| Re: For band calculation of MoS2, I found band edges are correct, but not for the higher bands. ( No.2 ) |
- Date: 2015/03/26 07:32
- Name: Kuan Zhou <kzhou003@ucr.edu>
- Thanks for your response.
I am going to read the details about the LACO basis, test them.
Maybe then I will get some more specific helpful questions, and ask here again.
Thanks again.
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| Re: For band calculation of MoS2, I found band edges are correct, but not for the higher bands. ( No.3 ) |
- Date: 2015/03/26 13:21
- Name: T. Ozaki
- Hi,
A similar report for graphene can be found at
http://www.slideshare.net/cms_initiative/open-mx-lecture
where the dispersion above the Fermi level at the gamma point
can be recovered by the use of empty atom as shown in Fig. 9.
Regards,
TO
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| Re: For band calculation of MoS2, I found band edges are correct, but not for the higher bands. ( No.4 ) |
- Date: 2015/03/30 05:03
- Name: Kuan Zhou <kzhou003@ucr.edu>
- Hi,
Thanks for the response.
I have briefly checked the file you recommend and something about BSSE. So in this sense, the error I have with higher binds is related to the finite basis? So it comes from the different basis I used. And if I want to fix it, I need to be comfortable with Empty atom scheme?
Regards,
Kuan
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For band calculation of MoS2, I found band edges are correct, but not for the higher bands.