<DIV>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">Dear WIEN USER<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">I am trying to reproduce some of the calculation of a recently published paper at Phys. Rev.(2003) on SmCo5 compound done by WIEN code The author mentioned that he used The Local Density approximation (LDA) where he referred to this reference </P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">J.P. Perdew and Y. Wang Phys. Rev B45 1324 (1996) for <o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">calculating Exc.& Potential in Wienk<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">I Started by doing init_lapw to do the same calculation, I have the switches <B><SPAN style="FONT-SIZE: 14pt">(5 &13& 14)</SPAN></B><SPAN style="mso-spacerun: yes"> </SPAN>choosing switch <B><SPAN style="FONT-SIZE: 12pt">5</SPAN></B> Says LSDA at the interface and in page 73 in User Guide it <SPAN style="mso-spacerun: yes"> </SPAN>give reference Perdew and<SPAN style="mso-spacerun: yes"> </SPAN>Wang(1992) Phys. Rev B45 13244 ,reparameterization of C-A data, The recommended LDA option. In the same time the generated <B><SPAN style="FONT-SIZE: 12pt">case.in0</SPAN></B> <SPAN style="mso-spacerun: yes"> </SPAN>says LDA is option 5.<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">TOT<SPAN style="mso-spacerun: yes"> </SPAN>5<SPAN style="mso-spacerun: yes"> </SPAN>(5...CA-LDA, 13...PBE-GGA, 14...PW2-GGA)<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">NR2V<SPAN style="mso-spacerun: yes"> </SPAN>(R2V)<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">??May be there are some miss understanding in my part and I would<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">welcome to receive some comments and explanations regarding the <o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">reference used to develop LDA or LSDA and which <SPAN style="mso-spacerun: yes"> </SPAN>of them is implemented for switch <B><SPAN style="FONT-SIZE: 12pt">5</SPAN></B><SPAN style="mso-spacerun: yes"> </SPAN>in WIENK.<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">Thanks all for your time effort and<SPAN style="mso-spacerun: yes"> </SPAN>Patience to answer my<SPAN style="mso-spacerun: yes"> </SPAN>questions<o:p></o:p></P>
<P class=MsoPlainText dir=ltr style="TEXT-JUSTIFY: kashida; DIRECTION: ltr; MARGIN-RIGHT: 84.1pt; unicode-bidi: embed; TEXT-ALIGN: justify; TEXT-KASHIDA: 0%">Sherif Yehia<o:p></o:p></P><BR><BR><B><I>Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.ac.be></I></B> wrote:
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid; WIDTH: 100%"><BR><BR>> > I am having some problems with the force in my calculation.<BR>> > I'm working in a supercell with a cluster of 2 Co-atoms near<BR>substitutional positions in an fcc Ag host (32<BR>> > atoms in the cell), the calculations are performed for a nonmagnetic<BR>case, with spin-orbit-coupling.<BR>><BR>> Sorry, but you should not use the forces together with spin-orbit<BR>coupling.<BR>><BR>> This additional term shouzld also give a term for the forces, which is<BR>> not implemented.<BR>><BR>> Use forces only without SO.<BR><BR><BR>Oops !!? I'm very much surprized, as I don't remember to have heard this<BR>ever before. A quick check of the UG shows no information on this. Is it<BR>possible to put a warning in the UG, and/or to let the code stop when one<BR>tries to use forces with SO? (e.g. scf-cycle refuses to start when -so<BR>and !
-fc are
used simultaneously, AND lapw2c stops whith an error message<BR>when -so is used and FOR is detected in case.in2c)<BR><BR>Stefaan<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE></DIV><p><hr SIZE=1>
Do you Yahoo!?<br>
<a href="http://pa.yahoo.com/*http://rd.yahoo.com/evt=1207/*http://promo.yahoo.com/sbc/">SBC Yahoo! DSL</a> - Now only $29.95 per month!