[Wien] query-DOS & QTL-B

[Manish Kumar]

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
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