[Wien] QTL WARN differ between lapw2 and lapw2 -qtl

[Jichao Chang]

Dear WIEN2k users,
My Question:
1) Why "x lapw2" and "x lapw2 -qtl" show a different warning?

Description:
I caliculate fcc Ni( struct file is attached below) by "run_lapw -p -ec
0.0001 -cc 0.0001"and I got QTL-B warn from scf file:
```
:WARN : QTL-B value eq.   2.82 in Band of energy   0.64306  ATOM=    1  L=
2
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)
```

OK, to research the problem, I caliculate QTL value from "x lapw2 -p -qtl."
But there was only this warn( this is ok because I don' interest in energy
~ 2.0Ry ):
```
QTL-B VALUE .EQ.   52.52583 in Band of energy   2.21312  ATOM=    1  L=  2
 Check for ghostbands or EIGENVALUES BELOW XX messages
 Adjust your Energy-parameters for this ATOM and L (or use -in1new switch),
check RMTs  !!!
```

And QTL for Band energy 0.64306:
  BAND    9  E=  0.64306  WEIGHT=-0.0009021
           L= 0     L= 1     L= 2     D-EG:   D-T2G:    L= 3
 QINSID:   3.9478  19.1584  64.5465  28.0223  36.5242   0.2695
 Q(U)  :   3.9410  19.1380  61.7270  26.8170  34.9100   0.2690
 Q(UE) :   0.0070   0.0190   2.8190   1.2050   1.6140   0.0000
 QOUT  :       11.9931

I think that there is no strange behavior(Q(U)>>Q(UE)). So, there should be
no QTL-B warn.
Please teach me where is my mistake.

Note:
1) WIEN2k version is 17_1
2) I took Ni_RMT=2.32, RKMAX=9.0 and lvns=10.
3) I try to run_lapw with "-in1new 2" option, but this does not vanish this
warning.
4) I try to change EPARAMETER=0.3(0.4, 0.5). I think this is reasonable for
this situation(EF=0.568), but these do not vanish this warning also.
5) My struct file is following:
```
F   LATTICE,NONEQUIV.ATOMS:  1
225_Fm-3m
MODE OF CALC=RELA
unit=ang
  6.614044  6.614044  6.614044 90.000000 90.000000
90.000000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni         NPT=  781  R0=0.00005000 RMT= 2.32        Z:
28.000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
```

With Best regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171114/260957fc/attachment.html>