[Wien] About the magnetic moment of vanadium in vanadium sulphide

[Laurence Marks]

Why are you using 0.05 for the amount of exact exchange? You must justify
that this is valid (you, not me).

On Sep 11, 2017 2:24 PM, "Abderrahmane Reggad" <jazairdz at gmail.com> wrote:

> Hi all
>
> I have repeated the calculation using ec and cc criterion equal to 0.00001
> and 0.0001 respectively and I have found the magnetic moment to be lesser
> with the value of 0.0002 MB.
>
> Here are the input files
>
> VS.struct
> ***********
>
> VS-hex
>
> H   LATTICE,NONEQUIV.ATOMS:  3 164_P-3m1
>
> MODE OF CALC=RELA unit=ang
>
>   6.020859  6.020859 11.637259 90.000000 90.000000120.000000
>
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 4
> V 1        NPT=  781  R0=0.00005000 RMT=    2.4200   Z:
> 23.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.50000000
>           MULT= 1          ISPLIT= 4
> V 2        NPT=  781  R0=0.00005000 RMT=    2.4200   Z:
> 23.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.33333333 Y=0.66666667 Z=0.25000000
>           MULT= 2          ISPLIT= 4
>       -3: X=0.66666667 Y=0.33333333 Z=0.75000000
> S 1        NPT=  781  R0=0.00010000 RMT=    2.0800   Z:
> 16.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   12      NUMBER OF SYMMETRY OPERATIONS
>
>
> VS.ineece
> ************
>
> -12.0  2       emin natom
> 1 1 2         iatom nlorb lorb
> 2 1 2         iatom nlorb lorb
> EECE          HYBR / EECE mode
> 0.05          amount of exact exchange
>
> VS.indm
> **********
>
> -12.                      Emin cutoff energy
>  2                       number of atoms for which density matrix is
> calculated
>  1  1  2      index of 1st atom, number of L's, L1
>  2  1  2      dtto for 2nd atom, repeat NATOM times
>  0 0           r-index, (l,s)index
>
> VS.inst
> *********
>
> V
> Ar 2
> 3, 2,2.0  N
> 3, 2,1.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N
> V
> Ar 2
> 3, 2,1.0  N
> 3, 2,2.0  N
> 4,-1,1.0  N
> 4,-1,1.0  N
> S
> Ne 3
> 3,-1,1.0  N
> 3,-1,1.0  N
> 3, 1,1.0  N
> 3, 1,1.0  N
> 3,-2,1.0  N
> 3,-2,1.0  N
> ****
> ****         END of input (instgen_lapw)
>
> NB: Even in ferromagnetic (spin-polarized) calculation i found a similar
> value for magnertic moment.
>
>
> Best regards
>
>
>
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