[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
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