[Wien] Optical conductivity of fcc(001) Co with (001 ) magnetization direction.

[shouxincui shouxincui]

Because p -1/2 ''relativistic' LOs is not supported on OPTICS program, atom no 0  in the case.inso  file is used.
   
  Haiquan Hu
  Liaocheng University
  Shandong Provence
  China
    
  

swarup saha <saha18swarup at gmail.com> wrote:
     

   Dear wien2k user,
                             I am  doing optical calculation for  fcc(001)  Co  with  [001]   magnetisation. Changes in the files 
  case.inso 
---------------------------------------------------------------------------------------
    WFFIL
 4  1  0                      llmax,ipr,kpot
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 0                           number of atoms for which RLO is added
 0  -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0                    number of atoms for which SO is switch off; atoms
-----------------------------------------------------------------------------------------
case.in2c
----------------------------------------------------------------------------------------

FERMI           (TOT,FOR,QTL,EFG,FERMI)
      -9.0      15.0 0.50 0.05                EMIN, NE, ESEPERMIN, ES
TETRA    101          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
  0 0  2 0  4 0  4 4  6 0  6 4
 14.          GMAX
FILE        FILE/NOFILE  write recprlist
~
--------------------------------------------------------------------------------------------
Changed  structure files  after running initso        case.struct

-----------------------------------------------------------------------------------------------
Co                                       s-o calc. M||  0.00  0.00  1.00
F                            1 25_F
             RELA
  6.689633  6.689633  6.689633 90.000000 90.000000 90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Co         NPT=  781  R0=.000100000 RMT=   2.35000   Z:  27.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
 0 1 0 0.0000000
-1 0 0 0.0000000
 0 0-1 0.0000000
       2
 0-1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       3
-----------------------------------------------------------------------------------------------

 After  init_lapw  i run
   runsp_lapw
    initso_lapw 
    then i again run init_lapw  due to change of the structure files  after this calculation i  ran
    runsp_lapw -so 

  for optic calculation 
   

   change TOT to FERMI in case.in2c
   runsp_lapw -so -s lapw1 -e lcore
   x opticc -so -up
   x joint -up
   x kram -up

here the three files
 case.inop
-------------------------------------------------------------------------------------------
244 1        number of k-points, first k-point
-5.0 2.2      Emin, Emax for matrix elements
1             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx
OFF           ON/OFF   writes MME to unit 4

Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>
----------------------------------------------------------------------------------------------------


case.injoint  1   20                    : LOWER AND UPPER BANDINDEX
   0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
eV                            : output units  eV / ryd  / cm-1
     4                        : SWITCH
     1                        : NUMBER OF COLUMNS
   0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis

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

   case.inkram
------------------------------------------------------------------------------------------------
----------------------------------------------------------------------------------------------------

 0.1   Gamma: broadening of interband spectrum
  1.0    energy shift (scissors operator)
  0      add intraband contributions? yes/no: 1/0
 12.60   plasma frequencies  (from joint, opt 6)
  0.20   Gammas for Drude terms
~
-----------------------------------------------------------------------------------------------------


I think here are all the necessary changes are done as  manual.  Then i plot case.sigmak  for optical plot  and plot is not matches with published fig.  I checked  the calculation very well but i can not what is the wrong here.  
  

      I have another question  why we write atom no 0  in the case.inso  files .  


     Any kind of suggestion regarding this problem highly appreciated.


    With best  regards,
                     


                   Swarup   Saha



   

    


















_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


 	
---------------------------------
Everyone is raving about the all-new Yahoo! Mail beta.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061112/c0e94ac5/attachment.html