[Wien] Help on Core hole calculations

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Hi
Thanks for your answer, I am aware it is a long text, sorry for that, I'll keep in mind for future mails. Thanks for the recommendation I'll try it, Prof. Blaha already replied to my questions.
Best regards
Israel

 

    On Friday, May 17, 2019, 6:39:01 AM GMT-6, delamora <delamora at unam.mx> wrote:  
 
 Estimado Israel,
You make long questions, and people do not read them
What about this cell
R   LATTICE,NONEQUIV.ATOMS:  3 161_R3c                                        
  9.519303  9.519303 26.005203 90.000000 90.000000120.000000                  
ATOM  -1: X=0.14500000 Y=0.14500000 Z=0.14500000
Fe1        NPT=  781  R0=0.00005000 RMT= 1.97        Z: 26.000                
ATOM  -2: X=0.05500001 Y=0.75000000 Z=0.44500000
O          NPT=  781  R0=0.00010000 RMT= 1.69        Z:  8.000                
ATOM  -3: X=0.35500000 Y=0.35500000 Z=0.35500000
Fe2        NPT=  781  R0=0.00005000 RMT= 1.97        Z: 26.000                

which you can even run with "runafm" (but without Hubbard U) with 

-1 0 0  00 -1 0  00 0 -1  0
Saludos
Pablo
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