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

[Abderrahmane Reggad]

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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