[Wien] DFT+U

[Paresh Chandra Rout]

Thanks for the reply . Here I am only interested in putting U values on *atom
9 and atom 10 *. By mistake I just put   natorb =2 instead of 4 . I was
just pretending the *11th and 12th* atom to fall under LDA+U along with the
above two atom by setting it to zero .Hence it is ok if it is doing only
LDA calculation for 11th and 12th atom. But does that BiFeReO6.inorb file
make any sense  for the 9th and 10th atom ?

On Thu, Aug 27, 2015 at 11:46 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Check case.outputorb[up/dn].  It looks like they are written there based
> on a previous post [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html
> ].
>
> Your BiFeReO6.inorb file looks problematic.  It is important how you set
> natorb [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09138.html
> ,
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01885.html
> ].  The natorb is set to 2, but the four "iatom nlorb, lorb" and four "U J"
> lines correspond to natorb of 4.  The last two "U J" values are both 0, so
> you are just doing an LDA calculation on atoms 11 and 12 [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html
> ].
>
>
> On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote:
>
>> Dear all,
>> I am very new to LDA+U calculation. I set up my calculation by following
>> the UG manual . I ran the single point calculation successfully . But I do
>> not know how to check whether the U-J value applied correctly or not .
>> Where can I find the information about the respective atomic sites where I
>> have applied U values as output  ?. I had applied the U values in 9th 10th
>> 11th and 12th site. Here I have attached my case.inorb and case.indm file.
>> Basically I want to know whether I applied the U values correctly or not .
>> Also I want to know where I can find the information about U after
>> calculation. I appreciate your help in advance.
>>
>>
>> Kind Regards
>> Paresh Chandra Rout
>> Research Scholar
>> Indian Institute of Science Education and Research , Bhopal
>>
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