[Wien] LDA+U method

[Yang, Jinbo]

Dear Prof. Blaha

  Thank you so much

I will try it

Best regard

jinbo Yang

-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at]On Behalf Of Peter Blaha
Sent: Tuesday, May 11, 2004 1:41 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] LDA+U method


>    I am trying to calculate the Fe magnetic moments of CaFeO3 with and without LDA+U(SO) method. However, I found the magnetic moment of Fe has almost no change with the LDA+U method eventhough I used vey large values U and J. I am wonder if I have make some mistakes because the magnetic moments should be changed by changing U and J according to references. Folllowing is my procedure:  After I converged the calculation without LDA+U, I saved the calculation and used clean_lapw to clean the directory. Then I use inintso_lapw to create the input files for SO calculation, and the input file for ORB. Finally I run runsp_lapw -orb -so -ec 0.0001.
> Could anyone tell me if this is the correct procedure? I appreciate your help very much. I attached the input files in case if it is required.

Your case.indm file contains     3  3    as last line. This does NOT
calculate the required density matrix. Use  0  0  and read the UG.


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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