[Wien] Al-L edge calculation in hexagonal AlN

[Pedro M. F. J. Costa]

Dear list,

I am trying to simulate the Al-L2,3 egde for a simple structure of 
hexagonal AlN. Despite having calculated the N-K edge correctly, when I 
change the case.innes in order to account for the Al 2p transitions, I get 
an error from the TELNES program. I assume this is because Wien is 
considering that Al 2p are not core states (the energy for the core / 
valence separation is the default, -6 Ry).

After doing the lstart program, the case.outputst reads the following (for 
Al):

Al                                  RHFS
     NUMBER OF ITERATIONS 350
     PRECISON OF ENERGIES 5.00E-07
     WAVEFUNCTION 1.00E-06
     POTENTIAL 1.00E-06
     INTEGRATION WITH 971 POINTS STARTING AT 0.0013/13 AND INCREMENT  0.0126
     ORBITAL      OCCUPATION     TRIAL ENERGIES
       1S                 1.000                      -4.2250000E+01      
       1S                 1.000                      -4.2250000E+01      
       2S                 1.000                      -1.0562500E+01      
       2S                 1.000                       -1.0562500E+01      
       2P*               1.000                       -1.0562500E+01      
       2P*               1.000                      -1.0562500E+01      
       2P                 2.000                      -1.0562500E+01      
       2P                 2.000                      -1.0562500E+01      
       3S                 1.000                      -4.6944444E+00     N
       3S                 1.000                      -4.6944444E+00     N
       3P*               1.000                      -4.6944444E+00     N
       3P*               0.000                      -4.6944444E+00     N
 A RELATIVE ENERGY PRESSION OF 1.00E-08  IS USED IN  50 ATTEMPTS
 IEX= 13     ICUT=  1     IPRAT=  0
  THE PRATT SCHEME IS USED
         953  RADIAL MESH POINTS REACH UP TO   16.1487087483970       A.U.

I would like to ask you what are the steps to get the Al-L edge? Do I have 
to restart the SCF with a new separation energy (-4.7 Ry, possibly) or is 
there a more straightforward path (for instance, changing the case.inc 
file)?

My best regards,

Pedro
-- 
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Pedro Miguel F. J. Costa

Department of Materials Science and Metallurgy
New Museums Site, Pembroke Street
Cambridge, CB2 3QZ, United Kingdom

Tel.(office): +44 (0)1223 334474
Fax: +44 (0)1223 334437
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