[Wien] scf no ghostband,x lapw2 ghost?
s_jalali_a at yahoo.com
Thu Mar 24 08:56:53 CET 2005
First strickly speeking, due to the big QTL-B VALUE
989.78183 after issuing the command x lapw2 -qtl -so,
one can say that the band results of your calculations
contain wrong infromation and must not be trusted.
Second if you had saved apllying save_lapw command the
calculations before getting the ghostband, I suggest
to continue the calculation issuing once more your
last run(sp)_lapw command inceasing the convergence
ceriterion on charge to find a time to monitor EPLxxx
and EPHxxx as well as the convergence of the other
parametes (and not only one parameter, e.g. total
energy or charge), else recalculate in a clean
directoy from scratch in order to be aware when the
ghost(s) is (are) going to attackt your nice bands.
Finally one of the most sensitive parameters is the
:EFGxxx, if the point groups of your case allow to be
existed at all the EFG's, and so would be monitored
during SCF cycles if you are not even interested to
it. This means that once EFGxxx's are converged then
most of the other parameters are most likely well
> Dear wien users:
> I did a calculation with well convengence.I
> noticed that there seemed no
> the case.scf2 files:
> QTL-B VALUE .EQ. 3.25782 in Band of energy
> Most likely no ghostbands, but adjust
> Energy-parameters or use -in1new
> However, in order to see the DOS, I ran x lapw2 -so
> -qtl, there seemed
> QTL-B VALUE .EQ. 989.78183 in Band of energy
> Check for ghostbands or EIGENVALUES BELOW XX
> Adjust your Energy-parameters or use -in1new
> switch, check RMTs !!!
> What is that mean? Why it will happen? My first
> calculation is reasonable ?
> Best regards.
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