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Hi all,
i have calculate the 2p core level for Si. i used two steps method.
one is initail state, the other is final state.
Then compare the "free energy TOTEN " obtained from the two OUTCARs. however, for initial state: "free energy TOTEN "=-10.821664eV while final state is -34.472602. The core level is ~23eV
while the experiment date is ~99eV.

Could you please tell me what is wrong? Thank you very much! the following is my input files.

INCAR:(initial state)

SYSTEM=Si
ISTART=0
ICHARG=2
ISMEAR=1
ICORELEVEL=1
SIGMA=0.1
LVTOT=.TRUE
LREAL=.FALSE
NSW=300
POTIM=0.5
IBRION=2

INCAR (final state)
SYSTEM=Si
ISTART=0
ICHARG=2
ICORELEVEL=2
ISMEAR=1
SIGMA=0.1
LVTOT=.TRUE
LREAL=.FALSE
NSW=300
POTIM=0.5
IBRION=2
CLNT=2
CLN=2
CLL=1
CLZ=1

KPOINTS

Automatic generation
0
Monhkorst-Pack
5 5 5
0 0 0


POSCAR:

Si:
2.7153500
0 1 1
1 0 1
1 1 0
1 1
Direct
0 0 0
0.25 0.25 0.25

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