[Wien] orb mom

[Bhagawan Sahu]

Dear Prof. Blaha/WIEN2k users

 with broadening parameter decreased to 0.0002 from 0.002 Ry in GAUSS 
smearing method ( I decreased it as the system is an atom and
eigenvalues are discrete), I could get rid of the previous error
(error in FERMIG) for a Pt atom in a large box 28 bohr, 1-kpt GGA
RMT=2.8 bohr in the lapw2 step (first iteration). 

The sequence followed is:
init_lapw
runsp_lapw -in1new 1 <---- no errors
save_lapw case_sp
initso_lapw (spin-polarized "yes" and accept the struct file here)
runsp_lapw -so -in1new 1 (in the same directory)<---- QTL-B error
here. 

but I get the QTL-B error in the last step (first iteration).

The  in1 file used in the first iteration of the last
step where the error occurs
(generated in runsp_lapw -in1new 1 step) 

WFFIL        (WFPRI, SUPWF)
  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 -.68914   5   0      global e-param with N other choices, napw
 0   -0.689     0.000 CONT 1
 0   -7.436     0.000 CONT 1
 1   -0.689     0.000 CONT 1
 1   -4.066     0.000 CONT 1
 2   -0.396     0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window


The original in1 file (used in runsp_lapw -in1new 1 step)

FFIL        (WFPRI, SUPWF)
  8.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -7.17      0.005 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.53      0.005 STOP 1
 2    0.30      0.010 CONT 1
K-VECTORS FROM UNIT:4   -9.0       2.5      emin/emax window

The Fermi energy in scf2up file :

:FER  : F E R M I - ENERGY(GAUSS-.M.)=  -0.60222

and the message at the end of scf2up file is:

QTL-B VALUE .EQ.   76.74122   in Band of energy   -6.18642
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters or use -in1new switch, 
    check RMTs  !!


      NBAND in QTL-file:          18


1) I checked BAND 18 in case.helpup031 file:


BAND#  18  E= -0.60831  WEIGHT= 1.0000000
  L= 0    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 1    0.00000       0.000     0.000     0.000     0.000     0.000
  L= 2    7.44223       7.070     0.373     0.000     0.000     0

It seems no problem here as U-dot is below 7 for all l's,
 the limit
set in the code.

2) and then I checked the same file for the eigenvalue at
which QTL-B appers:


BAND#   2  E= -6.18642  WEIGHT= 1.0000000
  L= 0   99.79939      64.861    76.741   211.751   -63.165   -63.612

It is the s-band probably which is causing the problem.

In case.scf1up file:

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  Pt
          OVERALL ENERGY PARAMETER IS   -0.6891
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=   -0.4320
             APW+lo
          E( 0)=   -7.4690
             LOCAL ORBITAL
          E( 1)=   -0.6890
             APW+lo
          E( 1)=   -4.1090
             LOCAL ORBITAL
          E( 2)=   -0.4610
             APW+lo

and I donot know how to fix the problem by looking at
these numbers.

How to fix this problem by looking at these numbers in
item 2.

I read FAQ page for this error but that I could not
figure out how to fix it.

If case.struct file is needed, I can provide it.

sahu