The ABINIT Users Mailing List ( CLOSED )

[david.hendry@mandmd.com.au]

Dear Masayoshi,

below is the input file for a single unit cell of Fe-doped TiO2.  I hadn't 
considered that this model may become metallic as experiment indicates it 
remains an insulator (at least at microwave frequencies and below).  Also, 
the concentrations of Fe should be low (here 1/2 is too high) such that it 
doesn't change the band gap much.  Thank you for your opinion - I will check 
out the DOS.  Basically I'm looking for the static dielectric constant of 
this model.     

Best regards,

David.

#Definition of lattice parameters
#********************************
   acell       8.5580583797E+00  8.5580583798E+00  5.4940712264E+00 

#Definition of atomic positions and types
#****************************************
   natom       6
   ntypat      3
   znucl       22 8 26
   typat       3 1 2 2 2 2
   nband       22
   xred      -2.7755575616E-17 -2.7755575616E-17 -2.7755575616E-17
              5.0000000000E-01  5.0000000000E-01  5.0000000000E-01
              3.0420370626E-01  3.0420370626E-01 -2.7755575616E-17
              6.9579629374E-01  6.9579629374E-01 -2.7755575616E-17
              1.9579629374E-01  8.0420370626E-01  5.0000000000E-01
              8.0420370626E-01  1.9579629374E-01  5.0000000000E-01


   nstep      200
    #ixc       1

#Plane wave basis and k-point grid
#*********************************
   #chkprim     0
   ecut        40
   ngkpt       12 12 12
   nshiftk     1
   shiftk      0.5 0.5 0.5

ndtset  3

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   kptopt1    1
   #toldfe1    1.0d-12
   tolvrs1    1.0d-18
     iscf1    3
   #prtden1    1
   #prtwf1    1

#DATASET2 : ddk on the MP grid of k-points
#*****************************************
   getwfk2    -1
    rfdir2    1 1 1
   rfelfd2    2
   tolwfr2    1.0d-22
   kptopt2    2
     ngpt2    1
      qpt2    0.0 0.0 0.0
     iscf2    -3
   #prtden2    0
    #prtwf2    1

#DATASET3 : ddE on the MP grid of k-points
#*****************************************
   getwfk3    -2
   getddk3    -1
    rfdir3    1 1 1
   rfphon3    1
  rfatpol3    1 6
   tolvrs3    1.0d-12
   rfelfd3    3
   kptopt3    2
     iscf3    3
     nqpt3    1
      qpt3    0.0 0.0 0.0
   #prtden3    0
    #prtwf3    0