[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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