[Wien] suppressing WF calc in lapw1 and FER calc in lapw2

[Martin Gelfand]

Greetings all.

I have tried to do two things just slightly different from
"routine" use of the Wien2k code and have been left puzzled.

First, after doing a structure refinement, I wanted to obtain
the band dispersions on a dense set of k points, which
I did by appending the list of k points to case.in1, and
running lapw1.  The calculation took several days, and then
crashed just at the end, when it was trying to write a file
larger than 2G.  Uggh.  Since I wasn't interested in the
vectors, just the eigenvalues, I changed the output switch
in case.in1 to SUPWF.  This time lapw1 didn't crash, but
it was no faster than the previous run.  I had expected
it to be considerably faster calculating eigenvalues only,
but when I looked through the code (warning: this is version 2,
but I don't believe there have been changes here) it appeared
that SUPWF suppressed only the printing of the eigenvectors.
Is this correct?

Second, I wanted determine the character of just the bands
near the Fermi energy.  So, I reran lapw1, but this time
setting Emin=0 and Emax=0.5 (the Fermi energy was about 0.25)
and with WFFIL.  (A confession, I goofed and used WFPRI, but
this couldn't cause problems, could it?)  Now the output files
with the wavefunctions are under 2G.  However, setting the
switch in case.in2 to QTL and efmod,eval to ALL, 0.5 just
gives a
FERMI - Error
with
 'FERMI' -  NOT ENOUGH EIGENVALUES FOR304. ELECTRONS
 'FERMI' - ELECN,ELN,EMIN,INDEX304.00000133.05539 10.5000022819
 'FERMI' -     INCREASE ENERGY WINDOW IN CASE.IN1
 'FERMI' -  OR INCREASE PARAMETER NUME
 'FERMI' -  OR DECREASE NE IN CASE.IN2
in lapw2.error.
This seems clear enough, I guess--it looks like the next step
should be to reduce ne in case.in2.  But it's not obvious why this
should be necessary with eval set to ALL.  And is there an
easy way to see what I ought to set ne to?  Can I just put ne=0
without harm?  (I'm concerned that case.qtl will depend
on ne somehow.)

Thanks!

Martin Gelfand
Dept of Physics
Colorado State University