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 -------------- next part -------------- A non-text attachment was scrubbed... Name: Atom 10.png Type: image/png Size: 31200 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140630/48dbb629/attachment.png
