Creat Akai-Kkr input By xband

Akai KKR input file

xband   (for example, No. 221; FeV_B2 )

 to create KKr input files we can use VASP or Xband.

   

by xband

1. DIRECTORIES > select directory > directory name > create new + change directory > close+create system

2. CREATE SYSTEM > Space group (221) > input a > CONFIRM > convert lattice parametes.... > input OK--GO ON > ...

3. select position atomic 

                           Fe : 1a ; V : 1b 

4. click line to specify occupation > specify occupant 1 > ...

5.  suppress symmetry > set same R_WS... > adjust R_WS... > calculate R_WS + ...  (OK --RUN)

6. show structure > unit cell repated along primitive axes > XCrySDen > run visualizer... > exit > CLOSE > DONE RETURN

7. KKR-AKAI > create input > write inpfile quit > inp-file menu > edit input file

_________________________________input File_____________________________ 

(go)

#------------------------------------------------------------ -------------------------------

#                            create By Bekkali                                     

 #--------------------------------------------------------------------------------------------
go data/FeV sc  5.427293039199,1.0,1.0,90.0,90.0,90.0,
0.001  1.2  srals  mjw  mag  init
update  15  530  0.020
  2
#--------------------------------------------
#  name of type, number of components, rtr, 
#  field, lmax, atomic number, concentration
#--------------------------------------------
 Fe  1  0  0.0  2   26     100
 V  1  0  0.0  2   23     100
  2
    0.00000000    0.00000000    0.00000000  Fe
    0.50000000    0.50000000    0.50000000  V
end

(dos)

#------------------------------------------------------------ -------------------------------

#                            create By Bekkali                                     

 #-------------------------------------------------------------------------------------------- 

dos data/FeV sc  5.427293039199,1.0,1.0,90.0,90.0,90.0,
0.001  1.2  srals  mjw  mag  2nd
update  8  530  0.020
  2

#--------------------------------------------
#  name of type, number of components, rtr, 
#  field, lmax, atomic number, concentration
#--------------------------------------------
 Fe  1  0  0.0  2   26     100
 V  1  0  0.0  2   23     100
  2
    0.00000000    0.00000000    0.00000000  Fe
    0.50000000    0.50000000    0.50000000  V 

_______________________________(spc)_______________

#---------------------------------- 0 ----------------------------------
#                         Create by Bekkali
#--------------------------------------------
spc data/FeV sc  5.427293039199,1.0,1.0,90.0,90.0,90.0,
0.001  2.1  srals  mjw  mag  1st
quit  8 530  0.020
  2
#--------------------------------------------
#  name of type, number of components, rtr, 
#  field, lmax, atomic number, concentration
#--------------------------------------------
 Fe  1  0  0.0  2   26     100
 V  1  0  0.0  2   23     100
  2
    0.00000000    0.00000000    0.00000000  Fe
    0.50000000    0.50000000    0.50000000  V 

#end
# k-vectors.
300
0.0 0.0 0.0
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.5
0.5 0.0 0.0
0.5 0.0 0.5
0.5 0.5 0.5