[Wien] [Wien2k Users] QTL Warning for Fe_cubic_Space Group 225

[Ghosh SUDDHASATTWA]

Dear Wien2k Users, I was trying to do a volume optimization for Fe_cubic:
Space Group: 225 

I am pasting here the case.scf file 

:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5

         Bandranges (emin - emax) and occupancy:

:BAN00001:   1   -5.837855   -5.832334  1.00000000

:BAN00002:   2   -3.352653   -3.328063  1.00000000

:BAN00003:   3   -3.344333   -3.328063  1.00000000

:BAN00004:   4   -3.337272   -3.328063  1.00000000

:BAN00005:   5   -0.032953    0.361285  1.00000000

:BAN00006:   6    0.311300    0.462657  1.00000000

:BAN00007:   7    0.394390    0.609603  0.99920355

:BAN00008:   8    0.462485    0.627484  0.99595267

:BAN00009:   9    0.505671    0.628528  0.67501970

:BAN00010:  10    0.547609    1.143592  0.19739094

:BAN00011:  11    1.056074    2.130004  0.00000000

:BAN00012:  12    1.325051    2.461974  0.00000000

:BAN00013:  13    1.406871    2.461974  0.00000000

:BAN00014:  14    2.094650    2.499825  0.00000000

:BAN00015:  15    2.280797    2.496428  0.00000000

        Energy to separate low and high energystates:   -0.08295

 

 

:NOE  : NUMBER OF ELECTRONS          =  16.000

 

:FER  : F E R M I - ENERGY(TETRAH.M.)=   0.60776

 

 

 

 

:POS001: ATOM    1 POSITION = 0.00000 0.00000 0.00000  MULTIPLICITY = 1  ZZ=
26.000  Fe        

 

       LMMAX  5

       LM=   0 0  4 0  4 4  6 0  6 4

 

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =     8.336172

:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,      D-EG,D-T2G 

:QTL001: 1.2101 3.2099 3.8945 0.0165 0.0000 0.0000 0.0000 1.6532 2.2412
0.0000 0.0000 0.0000

        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low
E-f-low

:EPL001:  0.9996 -5.8334    2.9929 -3.3385    0.0004 -3.4647    0.0002
-3.4800

        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi


:EPH001:  0.2105  0.2289    0.2169  0.3802    3.8941  0.4659    0.0163
0.4649

 

:CHA  : TOTAL VALENCE CHARGE INSIDE UNIT CELL =       8.867567

 

:SUM  : SUM OF EIGENVALUES =         -13.711161142

 

   QTL-B VALUE .EQ.    2.16293   in Band of energy    0.26493   ATOM=    1
L=  2

    Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new

 

:WARN : QTL-B value eq.   2.16  in Band of energy   0.26493   ATOM=    1
L=  2

:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch

 

My case.in1 looks like 

WFFIL        (WFPRI, SUPWF)

  8.50       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.20    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)

 0    0.20      0.000 CONT 1

 0   -6.50      0.001 STOP 1

 1    0.20      0.000 CONT 1

 1   -3.97      0.001 STOP 1

 2    0.20      0.005 CONT 1

K-VECTORS FROM UNIT:4  -11.0       2.5    13   emin/emax/nband #red

 

I am just not able to remove the ******WARNING******** message from the
energy value during analysis of SCF file. 

I have tried to change the rkmax, used in1ef switch, changed the energy
parameters but nothing worked. 

Can anybody tell me as to how we can remove it? 

 

Suddhasattwa Ghosh 

 

 

 

 

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