[QE-users] error in nscf calculation

[SHIVANI SAINI]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200914/53ba6dd8/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nscf.in
Type: application/octet-stream
Size: 1335 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200914/53ba6dd8/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nscf.out
Type: application/octet-stream
Size: 391790 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200914/53ba6dd8/attachment-0001.obj>