OUt of bound Axis Error with SOC computation

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OUt of bound Axis Error with SOC computation

Postby sitangshu » Sun Feb 05, 2017 6:47 am

Dear SIr,

While running an orbital weightage band structure with spin orbit calculation (SOC) for MoS2 or Si , I am getting this attached error in the projwfcxml file. This doesnot come when I do a non SOC calculation
How can I fix it.

With regards,

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: OUt of bound Axis Error with SOC computation

Postby sitangshu » Sun Feb 05, 2017 6:49 am

PS: I am using a norm conserving fully relativistics pseudop obtained from DR Hamann.

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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Re: OUt of bound Axis Error with SOC computation

Postby amolina » Mon Feb 06, 2017 12:56 pm

Dear Sitangshu,

in order to use the proj_mos2.py properly you have to tell which orbitals you want to plot. If you have changed the pseudos probably you have changed also the number of orbital. Check in the log file in bands the number of orbitals you have (from the output you show seems to be 35) and change accordingly the variable "selected_orbitals" and "selected_orbitals_2"
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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