[Wien] Help on Core hole calculations

[delamora]

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  0
0 -1 0  0
0 0 -1  0

Saludos

Pablo
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