[Wien] Problem_mBJLDA_error with PRATT

[Manish Kumar]

Respected Prof. Blaha and wien user

I am facing problem for running through mBJLDA in some chaclopyrites (Non
magnetic) and Heusler compounds ( Half metallic Ferromagnetic)

The ordinary LDA/GGA runs well.

But later on using mBJ ( with *.in0: indxc = 28, *.in0_grr: indxc = 50
switch) in final run, the program start diverging in 7-8 cycle and show
QTL-B error.

While checking the *.scf file, we found that there is no formation of ghost
bands. The part of *.scf showing this is as follows:

____________________________________

QTL-B VALUE .EQ.    5.16451   in Band of energy   -0.38728   ATOM=    1   L=
  0
    Most likely no ghostbands, but adjust Energy-parameters or use -in1ef /
-in1new


:WARN : QTL-B value eq.   5.16  in Band of energy  -0.38728   ATOM=    1
L=  0
:WARN : You should change the E-parameter in case.in1 or use -in1ef /
-in1new switch
_________________________________________________

*As suggested by Dr. Blaha, I am using PRATT mixing in case.inm but the
problem still exists.*

Please suggest- how to rectify the problem sothat I may continue my work.

wishes-

-- 
***********************************************
Dr. Manish Kumar
Asstt. Professor
Department of Physics
Kurukshetra University
Kurukshetra-136119
Haryana (INDIA)
Ph. +91-9813093906, +91-9467210306
Fax+91-1744-238277
Alternate e-mail: mkumar at kuk.ac.in
***********************************************
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