[Wien] Problem_mBJLDA_error

[Peter Blaha]

As mentioned in the UG !!!!! change case.inm to PRATT instead of MSEC1

Am 16.12.2010 04:07, schrieb 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.5.16451in Band of energy-0.38728ATOM=1L=0
> Most likely no ghostbands, but adjust Energy-parameters or use -in1ef / -in1new
>
>
> :WARN : QTL-B value eq.5.16in Band of energy-0.38728ATOM=1L=0
> :WARN : You should change the E-parameter in case.in1 or use -in1ef / -in1new switch
>
> _________________________________________________
>
> 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 <mailto:mkumar at kuk.ac.in>
> ***********************************************
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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