[Wien] Regarding EFG calculations and Fermi energy

[Farshad Nejadsattari]

Dear Wien2k community,

     recently I have been focusing on EFG calculations and I have
studied the essay written by Katrin Koch and Stefaan Cottenier (August 10,
2011) on the EFG switch in LAPW2, within it there is an example of bcc In
in which the case.struct file and the energy convergence criterion along
with Rmt*Kmax and the lattice parameters are given. Now after running
the SCF when I look at my case.scf file the values I get for the Fermi
energy and also the EFG components do not match with the predicted ones in
the paper(up to a factor of 3). Since I have double checked my input files
and etc. I do not know where the problem is originating from, this is the
original data:



These are the input files:

case.struct:

In

B LATTICE,NONEQUIV.ATOMS: 1139 I4/mmm

MODE OF CALC=RELA unit=ang

6.145960 6.145960 9.346780 90.000000 90.000000 90.000000

ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000

MULT= 1 ISPLIT= 8

In NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 49.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

0 NUMBER OF SYMMETRY OPERATIONS

case.inst:

In 1

Kr 4 5

4, 2,2.0 N

4, 2,2.0 N

4,-3,3.0 N

4,-3,3.0 N

5,-1,1.0 N

5,-1,1.0 N

5, 1,1.0 N

5, 1,0.0 N

*** End of Input

*** End of Input

Run this case to self consistency using GGA (PBE) and with a separation
energy of *−*6.5

Ry in lstart. Use e.g. Rmt*Kmax=7 and 40 k-points in the IBZ (=400 points
as input for

kgen), which is not too accurate but very fast for a try-out. With these
settings and an

energy convergence criterion of 10*−*6 Ry, you will end up with :EFG001=3*.*74
*・ *1021 V/m2.

Inspection of the following part of case.scf learns that there are six
4p-electrons at *−*5.02

Ry, 10 4d-electrons at about *−*0.65 Ry and some tendency to localize
s-electrons at -0.24

Ry (the Fermi energy :FER=0.41):

so I should end up with an EFG of 3.74*10^21 and FER of 0.41, but this is
not the case.

I truly appreciate your assistance

with regards,

Farshad
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