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<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Dear WIEN users,</FONT></DIV>
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<DIV dir=ltr><FONT face=Arial size=2> </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>there is something about Emin, Emax in
case.inso that I do not understand. </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>I thought Emax and Emin simply specified
the energy window for which </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>eigenvalues should be printed. I was
running a spin-polarized + spin orbit </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>calculation (with Ecut = 5 Ry in case.in1)
and Emin, Emax= -10 Ry, 2.5 Ry. </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>But <FONT>I the calculation was taking too
long and </FONT></FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2><FONT>needed only the TOTAL
ENERGY</FONT> and </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>NOT the eigenvalues so I reduced the energy
</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>window in case.inso from [-10 Ry, 2.5 Ry]
to </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>[-0.1 Ry, 0.1 Ry] to speed up the
calculation. </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>I got the idea from part of an old reply by
P. Blaha (see below)</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>The total energy went up by about 100
Ry which I find quite puzzling. </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>My question is: what are the minimum
requirements that Emin and Emax </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>should satisfy? How small can Emax be and
how large can Emin be? </FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>How do they influence the total
energy?</FONT></DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Thanks</FONT></DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Ray Atta-Fynn</FONT> </DIV>
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<DIV dir=ltr>========================================================</DIV>
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<DIV dir=ltr>P. Blala wrote:</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr> Be sure that case.inso has a as small as possible E-window !
This<BR>should limit the size of the vectorso files (lapw1 probably needs a
large<BR>E-range for larger variational freedom, but in lapwso you should
write<BR>ONLY the required E-range</DIV>
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