[Wien] LSDA+Ud+Us

[Ricardo Faccio]

Dear Xu
    Why you selected two L's for applying LDA+U?  
   In my opinion you only need to select your Zn's d orbitals, like this:  
case.indm or case.indmc  
=========================================  
-9.                      Emin cutoff energy  
 1                       number of atoms for which density matrix is calculated  
 1  1  2             Zn_d and _s  
 0  0                 r-index, (l,s)index  
==============================  
The same is valid for your case.inorb file  
Regards  
Ricardo

-------------------------------------------------------------------------
-----   Dr. Ricardo Faccio
 
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9249859
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
  ----- Original Message ----- 
  From: Xu Zuo 
  To: Wien at zeus.theochem.tuwien.ac.at 
  Sent: Sunday, December 14, 2008 11:29 PM
  Subject: [Wien] LSDA+Ud+Us


  Dear Colleagues,

  Recently, we found on the literature that it is possible to correct the bandgap of ZnO by applying on-site Coulomb repulsion to both Zn d and s obitals. [1] The LSDA+Ud+Us was originally implimented by FP-LMTO method. We tried to repeat this work using LAPW. Our case.indmc and case.inorb are as followings:

  --------case.indmc--------
  -9.                      Emin cutoff energy
   1                       number of atoms for which density matrix is calculated
   1  2  2  0            Zn_d and _s
   0  0                   r-index, (l,s)index
  ------------------------------

  --------case.inorb--------
    1  1  1                     nmod, natorb, ipr
  PRATT  1.0                BROYD/PRATT, mixing
    1  2  2  0                 Zn_d & s
    1                            nsic 0..AFM, 1..SIC, 2..HFM
     0.25 0.00               U J (Ry)   Note: we recommend to use U_eff = U-J and J=0
     3.20 0.00
  -----------------------------

  We used "runsp_lapw -orb -p -it -ec 0.00001" to run the case.  The 1st cycle was OK. In the 2nd cycle, the line "orb -up -p" in the script "runsp" returned with error and was recorded to the case.dayfile. We then tried "x orb -up -p" or "orb uporb.def" from the commandline, which was OK. However, the case.vorbup was empty even after we ran  "x orb -up -p" or "orb uporb.def" from the commandline. To test the program, we also tried only adding Ud. In this case, the program worked fine. We doubt there is something wrong in the input files. Can anybody help us to figure out the correct input files for our case. 

  [1] T. R. Paudel et al. Phys. Rev. B 77, 205202 (2008)



------------------------------------------------------------------------------


  _______________________________________________
  Wien mailing list
  Wien at zeus.theochem.tuwien.ac.at
  http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081215/dfee7df9/attachment.html