[Pw_forum] too many bands are not converged
Ngoc Linh Nguyen
nnlinh at sissa.it
Tue Mar 23 16:51:11 CET 2010
Chad Junkermeier wrote:
> I also made the appropriate changes to the lattice constants.
>
>
>> Hello Pw_forum,
>> I was working on a model system using a 2x2 supercell, everything
>> worked fine. I switched a 4x4 system and I repeatedly get the
>> following error:
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%
>> from c_bands : error # 1
>> too many bands are not converged
>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> %%%%%%%%%
>>
>>
This is very frequently asked question.
Normal ways to fix are: - reduce mixing_beta or change the scheme of
diagonalization
- visualize to model to check if there are any too close or overlap
atoms' positions.
Good luck,
Linh
--
-----------------------------------------------------
Nguyen Ngoc Linh, PhD Student
c/o: SISSA & CNR-INFM Democritos,
via Beirut 2-4, 34014 Trieste (Italy)
email: nnlinh at sissa.it
phone: +39 04 03787 319
skype: ngoclinh84phys
-----------------------------------------------------
"The physics is theoretical but the fun is real"
More information about the users
mailing list