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<DIV><FONT face=Arial size=2>Dear Wien2k user,</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>At the moment I'm doing calculations for which I
need very accurate energies. So I want to add 2 more digits to the total energy
printed in the outputfiles.</FONT></DIV>
<DIV><FONT face=Arial size=2>Therefore I have changed the format for total
energy from F20.6 to F20.8 in the following files: </FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>SRC_mixer/mixer.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_mixer/scfana.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_mini/wrtscf.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_elast/anaelast.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_lcore/hfsd.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_sumpara/sumpara.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_sumpara/scfsum.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_telnes/hfsd.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_lapw0/energy.F</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_lapw0/lapw0.F</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_lapw2/l2main.F</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>and the format for eigenvalues, since they are used
to calculate the total energy, from F13.7 to F13.9 in the following
files:</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>SRC_lapwso/hmsec.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_lapwso/kptout.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_spaghetti/get_ei.f</FONT></DIV>
<DIV><FONT face=Arial size=2>SRC_lapw1/prtkpt.F</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>These are all the files I found containing one of
the formats.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>I ran a new calculation with this adjusted code and
indeed the total energy is now printed with 2 extra
digits.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>But I'm not completely sure whether these are the
only 2 formats I have to change to get a correct total energy. Can someone
tell me whether this is sufficient or not? And are these all the files I had to
change for the total energy and the eigenvalues or did I miss some?</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2>Thanks a lot!</FONT></DIV>
<DIV><FONT face=Arial size=2>Veerle Vanhoof</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV> </DIV>
<DIV><FONT face=Arial
size=2><BR>---------------------------------------------------------------------------<BR>Veerle
Vanhoof<BR> Katholieke Universiteit Leuven<BR> Instituut voor Kern-
en Stralingsfysica<BR> Celestijnenlaan 200 D<BR> B-3001
Leuven<BR> BELGIUM<BR> Phone: +32 (0)16 32 71 45<BR> Fax: +32
(0)16 32 79 85<BR> email: <A
href="mailto:Veerle.Vanhoof@fys.kuleuven.ac.be">Veerle.Vanhoof@fys.kuleuven.ac.be</A><BR>---------------------------------------------------------------------------</FONT></DIV></FONT></DIV></BODY></HTML>