[Wien] DFT+U

[Paresh Chandra Rout]

Hi, I checked the case.outputorb[up/dn]. files . But it is giving zero
every where . I did not understand whether it has done correctly or not .
Kindly help me or give me some direction where to look . Here I am
attaching the case.outputorb[up/dn] files.


On Fri, Aug 28, 2015 at 9:33 AM, Paresh Chandra Rout <
pareshchandra at iiserb.ac.in> wrote:

> 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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>
>
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