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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