[Wien] Regarding EFG calculations and Fermi energy

[Peter Blaha]

 > 0 NUMBER OF SYMMETRY OPERATIONS

This line is very suspicious !

PS: For a good EFG in In you need many more k-points.

On 06/20/2014 04:00 PM, Farshad Nejadsattari wrote:
> 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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>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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