[Wien] QTL-B Errors with BaFe2P2 and LaFePO

[backes at th.physik.uni-frankfurt.de]

Dear Ladies and Gentlemen,

I'm currently trying to perform a calculation with Wien2K v11 for the two
systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large
QTL-Values in both of them. The calculation converges fine, but as soon as
I calculate partial charges (lapw2 -qtl), which I need for Projectors on
the Fe orbitals, these errors appear.

I proceed in the following way (example for BaFe2P2):

-set up the .struct file (see below)
-initialize Wien2K with default values by runnin init_lapw
-run_lapw -p -ec 0.00001 -cc 0.00001

This converges without problems, but in the case.scf1 file I get:

>          ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  P
>:e__0003: OVERALL ENERGY PARAMETER IS    0.4526
>          OVERALL BASIS SET ON ATOM IS LAPW
>:E0_0003: E( 0)=   -0.7300   E(BOTTOM)=   -1.868   E(TOP)= -200.000

The upper energy limit is not found.

-Then for example, I run "x lapw2 -qtl", in the case.scf2 file I get:

>   QTL-B VALUE .EQ.   64.47342 in Band of energy   2.13826  ATOM=   1 L=  1
>    Check for ghostbands or EIGENVALUES BELOW XX messages
>    Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs  !!!
>      NBAND in QTL-file:          77

or also this message, when I fiddle around with RMT radii (see below for
what I tried)


>
>   QTL-B VALUE .EQ. ********** in Band of energy  -1.61604  ATOM=  3 L=  0
>    Check for ghostbands or EIGENVALUES BELOW XX messages
>    Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs  !!!
>:WARN : QTL-B value eq.******* in Band of energy  -1.61604  ATOM=  3 L= 
0 :WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)


What I tried so far:
-lowered the energy to separate core and valence states from -6.0 to -9.0
-added LO's to the P atom in case.in1 (maybe I did this incorrectly)
-changed the APW+lo and LO energies in case.in1, like suggested in some
other threads (APW+lo being to close to the LO)
-Reduced the RMT of P from 2.0 to 1.5 in small steps

This didn't resolve the problem and sometimes even didn't converge. Can
you suggest what I should try to get rid of these problems?
Thank you.

best regards,
Steffen

Here is my case.struct and case.in1 file:

---------------------------------------------------------------
case.struct:
blebleble
B   LATTICE,NONEQUIV.ATOMS   3  139 I4/mmm
MODE OF CALC=RELA unit=bohr
  7.263162  7.263162 23.474178 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT=-2
Ba         NPT=  781  R0=.000010000 RMT=   2.50000   Z:  56.00000
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=0.50000000 Z=0.75000000
          MULT= 2          ISPLIT=-2
      -2: X=0.50000000 Y=0.00000000 Z=0.75000000
Fe         NPT=  781  R0=.000050000 RMT=   2.25      Z:  26.00000
LOCAL ROT MATRIX:    0.7071068-0.7071068 0.0000000
                     0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.00000000 Y=0.00000000 Z=0.65410000
          MULT= 2          ISPLIT=-2
      -3: X=0.00000000 Y=0.00000000 Z=0.34590000
P          NPT=  781  R0=.000100000 RMT=   1.50      Z:  15.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  16      NUMBER OF SYMMETRY OPERATIONS
...<snip>.....
---------------------------------------------------------------

---------------------------------------------------------------
case.in1:
WFFIL  EF=.65262   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2    0.30      0.000 CONT 1
 2   -6.21      0.001 STOP 1
 0   -2.17      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.03      0.002 CONT 1
 1    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -6.27      0.001 STOP 1
 1    0.30      0.000 CONT 1
 1   -3.75      0.001 STOP 1
 2    0.30      0.005 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -0.73      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4  -12.0       2.5   64   red emin/emax/nband

---------------------------------------------------------------