[Wien] query-DOS & QTL-B

[Hua Wu]

Try to increase 'emax' in case.inso.

good luck -- H. Wu
On Monday 06 March 2006 11:04, Manish Kumar wrote:
> Dear Prof. Blaha and Dear wien2k user,
>
> I am studying the effect of pressure on Fe. I am using FPLAPW
> method within LSDA formalism. The calculations are spin
> polarized and spin –orbit coupling is also included.
>
>
>
> For a particular case, when we have for iron lattice constant
> a=5.1898 bohr. The QTL-B > 8 Ryd. To remove this QTL-B value,
> I have changed E-parameter to 0.70 from 0.30 (as is
> recommended by FAQ on WIEN2K website, we can change this
> parameter to a value less than 0.2 to the value of Fermi
> energy, Fermi energy in this case is 0.98108). Here is my
> *.in1 file.
>
>
>
> @phydst/home/manish/NGH/b300> more *.in1
>
> WFFIL        (WFPRI, SUPWF)
>
>   9.00       12    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
>   0.70    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
> global APW/LAPW)
>
>  1    0.70      0.000 CONT 1
>
>  1   -3.96      0.005 STOP 1
>
>  2    0.70      0.010 CONT 1
>
>  0    0.70      0.000 CONT 1
>
> K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
>
>
>
>
>
> After doing so, QTL-B reduces to 1.1Ryd. But, I am not able to
> calculate DOS for Fe in this case. I am getting DOS up to
> -0.81 eV energy even after having maximum range of energy in
> *.in1 file. Means for positive energies, DOS is not
> calculated.
>
> Please help me in this matter.
>
> I am also sending a part of my scf file in this case which
> shows the energy eigen value in last iteration.
>
>
>
> (part of *.scf file)
>
>  SPIN-ORBIT EIGENVALUES:
>
>      K=   0.00000   0.00000   0.00000            1
>
>       MATRIX SIZE=   18   WEIGHT= 1.00
>
>      EIGENVALUES ARE:
>
>           -3.0005323   -2.9690503   -2.9110500   -2.8059650  
> -2.7748502
>
>           -2.7506495    0.3010189    0.3389701    0.7930817   
> 0.7949422
>
>            0.7973929    0.9063007    0.9089454    0.9191243   
> 0.9193052
>
>            0.9212721    1.0729991    1.0736555
>
>       
> ********************************************************
>
> :GMA  : POTENTIAL AND CHARGE CUT-OFF  14.00 Ry**.5
>
>         Energy to separate semicore and valencestates:  
> 0.25102
>
> :NOE  : NUMBER OF ELECTRONS          =  14.000
> :
> :
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.98108
>
> With Best Regards-
> Manish Kumar
> Physics Department
> I.I.T. Roorkee
> Roorkee (U.A.)
> INDIA