MoS2 orbital

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MoS2 orbital

Postby sitangshu » Mon Jan 16, 2017 6:59 am

Dear Sir,

There is some error/bug which I am getting while plotting the orbital part of the E-k diagram. I have attached the screenshot to this. Some declaration might be there for the orbital part in the script like in Si. The DFT results ran smoothly. Can you please fix this so that even for van der Waals structures this should also work with labelling....

Thanks you in advance,

Sitangshu
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
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Re: MoS2 orbital

Postby sitangshu » Tue Jan 17, 2017 4:41 am

Dear Sir,

Please suggest me in this...

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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Posts: 94
Joined: Thu Jan 05, 2017 8:08 am

Re: MoS2 orbital

Postby amolina » Tue Jan 17, 2017 8:42 am

Dear Sitangshu,

I cannot reproduce your problem. It seems related to the dimension of some array. Can you check you give the same path? just copy lines 17 to 21 of file gs_mos2.py instead of the lines from 13 to 16 in file proj_mos2.py

By the way, we are fixing a small bug in the subroutine of plotting. At the end of the day you could make git pull to update the code and the tutorials.

Kind regards,

Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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