[Pw_forum] Re nscf calculation
Swati Khatta
swati.khatta at gmail.com
Sat Sep 13 13:02:31 CEST 2014
hello quantum espresso users
my scf calculations goes well with no error but when I do nscf calculation
the following error occurs after some iterations
Error in routine efermig (1):
internal error, cannot bracket Ef
stopping ...
I play with occupations , smearing and kpoints and nbnds but same error
occurs
with Regards
swati khatta
department of Physics
panjab university
chandigarh, INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140913/fca765d1/attachment.html>
More information about the users
mailing list