[Wien] LDA+U method

[Yang, Jinbo]

Dear Wien2k Users,

   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.

Thank you so much

Sincerely


Jinbo Yang
Materials Research Center 
University of Missouri-Rolla
Rolla, MO 65401
USA
Phone: +01-573341-6165
Fax:  +01-573-341-2071
E-mail: jinbo at umr.edu
 


  


 

  
-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at]On Behalf Of Jorissen
Kevin
Sent: Saturday, May 08, 2004 2:30 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] some elnes scripts


Hi, here are the scripts mentioned a few days ago.  They should be fairly simple to use :
1/ For every element in the unit cell that you want the elnes of, provide a template case.inneselement (eg case.innesTi, case.innesAl) containing the correct edge onset, energy splitting, core state, etc.
2/ Run the script elnesofunitcell.  It will scan your case.struct, try to find a template corresponding to each element, and run initelnes-tetra-telnes for every inequivalent atom (summing over equivalent positions) which has a template. (eg, you might get case.telnesTi1, case.telnesTi2, and case.telnesAl1 ...).
3/ Now run the script sumelnesses.  It will sum all contributions from atoms of the same Z.  So it will create case.telnesTisum = case.telnesTi1+case.telnesTi2.
 
If there are any problems (haven't used them for a little while), I will help you.
Remarks :
*For spin-polarized systems, we'll have to modify the scripts to let them do up and down.
*For H calculations, it may be necessary to modify the line containing "12 7" in the second script to "12 6".
*The second script uses the little fortran program 'tel' to sum the spectra (it does some very basic file manipulation).  It has to be available or replaced by something of your preference.
 
good luck,
Kevin.
PS If P. Blaha has no objection or suggestions for improvement, he's welcome to add the scripts to the telnes package.
 
 
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