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
MoS2 orbital
Moderators: palful, amolina, mbonacci
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sitangshu
- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
MoS2 orbital
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
-
sitangshu
- Posts: 175
- Joined: Thu Jan 05, 2017 8:08 am
Re: MoS2 orbital
Dear Sir,
Please suggest me in this...
Regards,
Sitangshu
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/
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
-
amolina
- Posts: 135
- Joined: Fri Jul 15, 2011 11:23 am
- Location: Valencia, Spain
- Contact:
Re: MoS2 orbital
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.
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
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain