[Pw_forum] Linear response method for J

[Pietro Bonfa']

Dear PWscf users,

I'm trying to estimate J with the linear response approach discussed in
the article by Himmetoglu and colleagues (PRB 84, 115108 (2011) ) for a
T' La2CuO4 compound.
I already obtained a reasonable value for U and now, staring from the
GGA ground state, I'm perturbing onsite magnetizations.

I get rather strange trends that you can find here (links to images at
the bottom of the page):

http://pad.hdc.pw/p/EPtfu67vWX

An example is also in attachment (I preferred not to add too many/heavy
attachments to the email. The above link should survive long enough and
contains the input and output files and other useful informations).

Can someone give me a hint on the (in my opinion) odd results obtained
for atoms 10, 38, 66 and 94 (they are the atoms of the other, i.e. not
perturbed, antiferromagnetic sublattice in the same CuO plane).

Should I trust the results obtained starting from those derivatives?

Thanks in advances for your time,
kind regards,
Pietro Bonfa'

-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy
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