[Pw_forum] question about bands calculation
lan haiping
lanhaiping at gmail.com
Sat Oct 21 20:31:50 CEST 2006
Hi!
i have a question about bands calculation .
Just after finished a '*scf*' calculation for tio2, i performed a
series (about 5) '*nscf*' calculations with different k-grid paths. Except
k-grid path, all settings are the same for these series ' nscf '
calculation.
In some nscf-output, the values of "Highest occupied level and lowest
unoccuped level" are found. But these values are not found in the other
nscf-output . I donot know what the reasons are related to . Morever, i also
came to a calculation failed with complains "Too many eigenvalues are not
converged".
Regards,
hai-ping
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20061022/a506dc4c/attachment.html>
More information about the users
mailing list