[Wien] 2s XSPEC of Cobalt

Dr. Konstantin V. Nefedev knefedev at phys.dvgu.ru
Mon Sep 21 10:26:35 CEST 2009


Dear Prof Blaha and Wien users,

I wish calculate x-ray emission photoelectron spectrum of Cobalt.  
In Handbook x-ray spectorskopy  J. Moulder at al. 1995 there is experimental
x-ray spectrum for Cobalt. I see, that experimental energies are  upto 1200
eV (for example 2s has about 900  eV or 2p1/2 and 2p3/2 has about 800 eV). 

I have tried increase Emax in case.inxs, but calculated xspec only till 100
eV.

Pls. explain how rightly to include states with higher energy and up energy
if possible to 1200eV?



Regards,
Konstantin




********************Co_volume_fcc.in1**************************
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW) 
 1    0.30      0.000 CONT 1 
 1   -4.57      0.001 CONT 1 
 2    0.30      0.005 CONT 1 
 0    0.30      0.000 CONT 1 
K-VECTORS FROM UNIT:4   -9.0       1000.0    22   emin/emax/nband   
********************Co_volume_fcc.in1**************************


************************Co_volume_fcc.inxs**********************
Title: Atom 1 L3 absorption spectrum
1               (atom)
2               (n core)
1               (l core)
0,0.5,0.5       (split, Int1, Int2)
-2,0.02,1000      (EMIN,DE,EMAX)
EMIS 	        (type of spectrum)
1.00            (S)
2.0	        (gamma0)
1.50	        (W only for EMIS)
AUTO 	        (AUTO or MANually select Energy ranges for broadening)
  -2.00000000000000     
  -2.00000000000000     
  -2.00000000000000     

 ************************Co_volume_fcc.inxs**********************

    


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