[QE-users] error in nscf calculation

[Paolo Giannozzi]

'nscf' calculations also compute the Fermi energy and occupations. If the
number of bands (nbnd) you specify is smaller than the number of occupied
bands, you get an error.

Paolo


On Tue, Sep 15, 2020 at 10:29 AM SHIVANI SAINI <rss2017002 at iiita.ac.in>
wrote:

> Dear all,
>
> I am trying to calculate the electronic properties of van der Waals
> heterostructure, calculations go smoothly for self consistent (scf.in
> <https://www.researchgate.net/deref/http%3A%2F%2Fscf.in>) but for nscf
> calculations I encountered an error "Error in routine efermig (1): internal
> error, cannot bracket Ef". i tried to play with nbnd and cutoff energy and
> also with mixing beta but every time i got the same error.
> I am attaching the nscf.in
> <https://www.researchgate.net/deref/http%3A%2F%2Fnscf.in> and nscf.out
> file herewith, please help me to resolve the issue.
>
>
> <https://www.researchgate.net/post/Problem_in_calculations_of_nscf_for_vdW_structure?_ec=topicPostOverviewAuthoredQuestions&isAnswerFieldFocused=true&_sg=yhR_UICF6NLex8DhvKQXc9mzE-c58CVPKXDFWxsLRLW2ZfL1hTZvDWR6iCzLPSfRVw>
>
>
>
>
> Regards:
> Shivani Saini
> Research Scholar
> Dept. of Applied Science
> Indian Institute of Information Technology, Allahabad
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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