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face="Times New Roman" size=3>Dear users</FONT></P>
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style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><FONT
face="Times New Roman" size=3>I'm a new user of wien2k and I have 2 problems
even though I read the user guide and the FAQ pages.</FONT></P>
<UL type=disc>
<LI class=MsoNormal
style="MARGIN: 0in 0in 0pt 0.5in; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level1 lfo1; tab-stops: list .5in"><FONT
face="Times New Roman" size=3>I am running wien2k version 06 on a machine P4
with Linux fedora 5, fortran 90 compiler, IFC and MKL math libraries.
</FONT></LI>
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style="MARGIN: 0in 0in 0pt 0.5in; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level1 lfo1; tab-stops: list .5in"><FONT
face="Times New Roman" size=3>The purpose of my calculations is to calculate
Etot for some atomistic configurations of CaF2/Al interface. In order to that,
I build a unique tetragonal cell which contains 4 layers of CaF2 at the
bottom, vacuum and Al in the middle of it. For lattice constant of a=3.86A and
c= 16.389A, the calculation goes well and converge. But when I try to enlarge
c, the calculation stopped after the first LAPW0 or LAPW1. I have already
tried to add CaF2 layers or to expand the lattice constant, a, by adding more
atoms and it did not make any difference.</FONT></LI>
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style="MARGIN: 0in 0in 0pt 0.5in; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level1 lfo1; tab-stops: list .5in"><FONT
face="Times New Roman" size=3>my case is: </FONT></LI></UL>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>lattice=P</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>lattice constant are= 7.3000150<SPAN
style="mso-spacerun: yes"> </SPAN>7.3000150<SPAN
style="mso-spacerun: yes"> </SPAN>30.9707540</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>number of atoms in unt cell = 7</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>mode of calculation is = rela</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>0.8607<SPAN style="mso-spacerun: yes">
</SPAN>0.0000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000<SPAN
style="mso-spacerun: yes"> </SPAN>0.0000<SPAN
style="mso-spacerun: yes"> </SPAN>0.8607<SPAN
style="mso-spacerun: yes"> </SPAN>0.0000<SPAN
style="mso-spacerun: yes"> </SPAN>0.0000<SPAN
style="mso-spacerun: yes"> </SPAN>0.0000<SPAN
style="mso-spacerun: yes"> </SPAN>0.2029</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>rmt*kmax=7</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>gmin=7</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>gmax=10</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>kxmax,<SPAN style="mso-spacerun: yes">
</SPAN>kymax,<SPAN style="mso-spacerun: yes"> </SPAN>kzmax<SPAN
style="mso-spacerun: yes"> </SPAN>11<SPAN
style="mso-spacerun: yes"> </SPAN>11<SPAN
style="mso-spacerun: yes"> </SPAN>49</FONT></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto"><FONT
face="Times New Roman" size=3>7901<SPAN style="mso-spacerun: yes">
</SPAN>plane waves generated (including forbidden H,K,L)</FONT></P>
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<LI class=MsoNormal
style="MARGIN: 0in 0in 0pt 0.5in; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level1 lfo1; tab-stops: list .5in"><FONT
face="Times New Roman" size=3>I'm calculating the electron density with wien2k
and using Xcrysden program in order to visualize the results.</FONT></LI>
<LI class=MsoNormal
style="MARGIN: 0in 0in 0pt 0.5in; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left; mso-margin-top-alt: auto; mso-margin-bottom-alt: auto; mso-list: l0 level1 lfo1; tab-stops: list .5in"><FONT
size=3><FONT face="Times New Roman"><U>My second</U> question is related to
electron densities. I wonder, how can I get the differences of the valance
electron density between the calculated system (where the Al is near the CaF2
slab) and other system (where the Al is far from the CaF2 slab).<SPAN
style="mso-spacerun: yes"> </SPAN></FONT></FONT></LI></UL>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><o:p><FONT
face="Times New Roman" size=3> <FONT face=Arial size=2>please
advice,</FONT></FONT></o:p></P>
<P class=MsoNormal
style="MARGIN: 0in 0in 0pt; DIRECTION: ltr; unicode-bidi: embed; TEXT-ALIGN: left"><o:p>shmulik.</o:p></P><PRE><o:p><FONT face="Courier New"> </FONT></o:p></PRE>
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