[Wien] Putting 4f-electrons into core state
Hongming Weng
whoming at sohu.com
Tue Apr 6 16:01:20 CEST 2004
Dear WIEN2K users,
In my EuB6 calculation, with all the settings produced by init_lapw,
the obtaind converged case.scf file show these lines:
1.ATOM Eu 14 CORE STATES
:1S 001: 1S -3550.823018 Ry
:2S 001: 2S -582.184689 Ry
:2PP001: 2P* -552.228993 Ry
:2P 001: 2P -504.601417 Ry
:3S 001: 3S -127.666105 Ry
:3PP001: 3P* -114.732991 Ry
:3P 001: 3P -105.035617 Ry
:3DD001: 3D* -82.664128 Ry
:3D 001: 3D -80.555203 Ry
:4S 001: 4S -24.947082 Ry
:4PP001: 4P* -19.952179 Ry
:4P 001: 4P -17.801460 Ry
:4DD001: 4D* -9.579081 Ry
:4D 001: 4D -9.191506 Ry
2.ATOM B 1 CORE STATES
CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz
:FCO002: 2.ATOM 179.992 0.000 0.000 179.992
:1S 002: 1S -12.349654 Ry
Apparently, there is no Eu's 4f electrons in the CORE states, what can
I do to put the 4f electron's into the CORE STATES?
Thank you very much!
Yours,
Whoming
P.S.Eu
Xe 4 5
4, 3,3.0 N
4, 3,0.0 N
4,-4,3.0 N
4,-4,0.0 N
5, 2,1.0 N
5, 2,0.0 N
6,-1,1.0 N
6,-1,1.0 N
B
He 2 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,0.0 N
**** End of Input
**** End of Input
EuB6.struct file
EuB6 FM
P LATTICE,NONEQUIV.ATOMS: 2221_Pm-3m
MODE OF CALC=RELA unit=bohr
7.929291 7.929291 7.929291 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Eu NPT= 781 R0=0.00001000 RMT= 3.0000 Z: 63.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.20300000
MULT= 6 ISPLIT=-2
-2: X=0.50000000 Y=0.50000000 Z=0.79700000
-2: X=0.20300000 Y=0.50000000 Z=0.50000000
-2: X=0.79700000 Y=0.50000000 Z=0.50000000
-2: X=0.50000000 Y=0.20300000 Z=0.50000000
-2: X=0.50000000 Y=0.79700000 Z=0.50000000
B NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
... ...
... ...
EuB6.inst file:
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