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<p class=MsoPlainText>Wien version: 09.1 (Release 5/2/2009)<o:p></o:p></p>
<p class=MsoPlainText>Prozessor: Intel(R)Core(TM)2 Duo CPU E7300 @ 2.66GHz<o:p></o:p></p>
<p class=MsoPlainText><span lang=EN-US>system: open Suse 11.1<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US>fortran compiler: 11.0.081<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US>math library: mkl 10.1.2.024<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoPlainText><span lang=EN-US>Dear Wien2k users,<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US>i am a new user to Wien2k. In order to
get familiar to the program i at first went through the quick start in the
Wien2k user's guide. Then i tried the examples in Chapter 6 of the step-by-step
introduction given by Stefaan Cottenier. As far as I see i did everything
exactly as described in the text, nevertheless i didn't succeed in reproducing
the given results for example in Figure 6.2. E.g. for RmtKmax=7 and 912
k-points i obtained an EFG = 9.06*10^21 V/m2 (in the figure it is EFG =
8.1*10^21 V/m2) and the values of the total energy vary about 0.01 Ry from the
given values. <o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US>Consequently i wanted to try a different
example and chose the body-centered tetragonal In as this is the example in the
explanations concerning the EFG. Again, the EFG calculated was around
EFG=1.5*10^21 V/m2; while it should be = 3.72*10^21 V/m2.<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoPlainText><span lang=EN-US>Do you have any idea what i am doing
wrong? If you need more informations about my calculations, i will give them
any time.<o:p></o:p></span></p>
<p class=MsoPlainText><span lang=EN-US><o:p> </o:p></span></p>
<p class=MsoPlainText>Thank you,<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
<p class=MsoPlainText>Lisa Siggelkow<o:p></o:p></p>
<p class=MsoPlainText><o:p> </o:p></p>
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