[Wien] Ghost band error

[shamik chakrabarti]

Dear Wien2k users,

                                 We have successfully completed the
simulation of SnS2 with GGA. However, the simulation show zero bandgap.
Hence, we have applied U=9 eV ( Ref:

 Phys. Chem. Chem. Phys., 2016, 18, 318) to 4d orbital of Sn.. The
simulation then get stuck with ghostband error.


We have modified the case.in1 file as below:


WFFIL  EF=.129818581025   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 2   -0.15      0.002 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -1.02      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -9.0       1.5    57   emin / de (emax=Ef+de) /
nband

.
In this file *we have changed the energy parameter of Sn d orbital from
-1.56 to -0.2/-0.15.  *With this change the structural optimization by
change in volume (with a:b:c
=constant) and c/a optimization has run fine. However, with this optimized
structure when we move on to run DOS, Ghost band appears as below:

QTL-B VALUE .EQ.   27.87299 in Band of energy   0.11786  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  !!!


:WARN : QTL-B value eq.  27.87 in Band of energy   0.11786  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)

 I am sending the struct file with this mail.

Looking forward to your reply eagerly.

with regards,
-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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