[Wien] gap problem in GGA+ U calculation of AFM NiO

[Soumen Bag]

thanks, it worked.

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Tue, Dec 29, 2015 at 3:09 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Yes, you miss the   -orb   option in the lapw1 lines.
>
> checkout    the file   :log to see how the scf calculations is done in the
> individual steps.
>
>
> Am 29.12.2015 um 08:26 schrieb Soumen Bag:
>
>> Dear User and expert,
>>
>> I am doing GGA+U calculation of AFM NiO. I am using the structure file
>> given in SRC and NiO.inorb as mentioned in user guide.
>>
>>
>> my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
>> showing around 1.3 ev. i used following steps for dos calculation.
>> x lapw1 -up
>> x lapw1 -dn
>> x lapw2 -qtl -up
>> x lapw2 -qtl -dn
>> x tetra -up
>> x tetra -dn
>>
>> am i missing something?
>> any help will be appreciated.
>>
>> Thanks,
>>
>> *Soumen Kumar Bag*
>> *Physical Science Dept.*
>> *IISC*
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20151230/1ef60bbe/attachment.html>