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<DIV id=idOWAReplyText28512 dir=ltr>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Hello,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>the problem is that you have only 1
k-point.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>The program of WIEN that calculates density
of states (tetra) only works for meshes larger than 1 point.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>The TELNES2 program uses the same machinery
(i.e., it calls tetra as a subroutine) and therefore works under the same
constraints.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Perhaps I can think of an easy workaround
for this problem (after all : what is the need for integration when there is
only 1 k-point?), but the fastest way for you to get results now is probably
:</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>- change the k-mesh (2 points)</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>- x lapw1</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>- x lapw2 -qtl</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>- x telnes2</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>This ought to produce a nonzero
spectrum.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Please contact me in case of further
problems.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>I cc the wien ML since this problem may be
relevant to others also.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>Best regards,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
<DIV id=idSignature6249 dir=ltr>
<DIV><FONT face=Arial color=#000000 size=2></FONT>Kevin Jorissen</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><STRONG><U>new contact address !!</U></STRONG></DIV>
<DIV> </DIV>
<DIV>Kevin Jorissen</DIV>
<DIV>University of Washington</DIV>
<DIV>Dept. of Physics</DIV>
<DIV>Box 351560</DIV>
<DIV>Seattle, WA-98195-1560</DIV>
<DIV>U.S.A.</DIV>
<DIV> </DIV>
<DIV>phone +1 206 543 3904</DIV>
<DIV>fax +1 206 685 0635</DIV>
<DIV> </DIV>
<DIV>e-mail <A
href="mailto:kevin.jorissen@ua.ac.be">kevin.jorissen@ua.ac.be</A></DIV>
<DIV>web page <A
href="http://fraangelico.phys.washington.edu/~jorissen">http://fraangelico.phys.washington.edu/~jorissen</A></DIV>
<DIV> </DIV></DIV>
<DIV dir=ltr><BR>
<HR tabIndex=-1>
<FONT face=Tahoma size=2><B>Van:</B> HW Sheng
[mailto:hwsheng@jhu.edu]<BR><B>Verzonden:</B> za 24-12-2005 11:45<BR><B>Aan:</B>
Jorissen Kevin<BR><B>Onderwerp:</B> RE: [Wien] telnes2
error<BR></FONT><BR></DIV>
<DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN class=230464019-24122005>Dear
Kevin, </SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN class=230464019-24122005>First
of all I wish you a Merry Christmas and Happy New year. </SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN class=230464019-24122005>Thanks
for helping me with the elnes calculation. </SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN class=230464019-24122005>With
the workaround you proposed, I am still unable to get a reasonable ELNES
spectrum, because the output of CoB.elnes and CoB.dos contains 0 everywhere,
which implies a flat spectrum. Since you are more familiar with this simulation
procedure, would you please help me with this problem?</SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN class=230464019-24122005>Best
regards, </SPAN></FONT></DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial color=#0000ff size=2><SPAN
class=230464019-24122005>Howard</SPAN></FONT></DIV>
<BLOCKQUOTE dir=ltr
style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #0000ff 2px solid; MARGIN-RIGHT: 0px">
<DIV class=OutlookMessageHeader dir=ltr align=left><FONT face=Tahoma
size=2>-----Original Message-----<BR><B>From:</B> Jorissen Kevin
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at]<B>On Behalf Of </B>Jorissen
Kevin<BR><B>Sent:</B> Friday, December 09, 2005 11:35 PM<BR><B>To:</B> A
Mailing list for WIEN2k users<BR><B>Subject:</B> RE: [Wien] telnes2
error<BR><BR></FONT></DIV>
<DIV id=idOWAReplyText81999 dir=ltr>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2>Hi Howard,</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2></FONT> </DIV>
<DIV dir=ltr><FONT face=Arial size=2>it seems a trivial error has crept back
into the code which I thought I had resolved earlier.</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>Anyway :</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>editing
$WIENROOT/SRC_telnes2/insld.f</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>and changing on line 140</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>read(18,'(////)')</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>to</FONT></DIV>
<DIV dir=ltr><FONT face=Arial size=2>read(18,'(/////)')</FONT></DIV>
<DIV dir=ltr>makes the program run through with your files.</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr>I hope this also helps for you?</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr>Regards,</DIV>
<DIV dir=ltr><BR>Kevin.</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr>PS : Don't forget, this version of telnes2 is suited for
relativistic dipole calculations only (nonrelativistic, you may use any
transition you like).</DIV>
<DIV dir=ltr> </DIV>
<DIV dir=ltr><FONT face=Arial color=#000000 size=2></FONT> </DIV></DIV>
<DIV id=idSignature64656 dir=ltr>
<DIV><FONT face=Arial color=#000000 size=2></FONT>Kevin Jorissen</DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><STRONG><U>new contact address !!</U></STRONG></DIV>
<DIV> </DIV>
<DIV>Kevin Jorissen</DIV>
<DIV>University of Washington</DIV>
<DIV>Dept. of Physics</DIV>
<DIV>Box 351560</DIV>
<DIV>Seattle, WA-98195-1560</DIV>
<DIV>U.S.A.</DIV>
<DIV> </DIV>
<DIV>phone +1 206 543 3904</DIV>
<DIV>fax +1 206 685 0635</DIV>
<DIV> </DIV>
<DIV>e-mail <A
href="mailto:kevin.jorissen@ua.ac.be">kevin.jorissen@ua.ac.be</A></DIV>
<DIV>web page <A
href="http://fraangelico.phys.washington.edu/~jorissen">http://fraangelico.phys.washington.edu/~jorissen</A></DIV>
<DIV> </DIV></DIV>
<DIV dir=ltr><BR>
<HR tabIndex=-1>
<FONT face=Tahoma size=2><B>Van:</B> wien-bounces@zeus.theochem.tuwien.ac.at
namens Howard Sheng<BR><B>Verzonden:</B> za 26-11-2005 17:10<BR><B>Aan:</B>
wien@zeus.theochem.tuwien.ac.at<BR><B>Onderwerp:</B> [Wien] telnes2
error<BR></FONT><BR></DIV>
<DIV>
<P><FONT size=2>Dear Wien2k users,<BR><BR>I am trying to calculate the ELNES
of a disordered metallic glass,<BR>which contains 100 (inequivalent) atoms and
was quenched using the<BR>VASP simulation package. The SCF calculation runs
without any problem.<BR>Now, when I proceed to use telne2, (x telnes2
-c), there is an error<BR>message showing "input conversion error,
unit 18", (unit 18 is file<BR>case.vsp).<BR><BR>The error message in
telnes2.error is "Error in HFSD 2".<BR><BR>Could someone please tell me how to
solve the issue? Please also let<BR>me know what information you
need.<BR><BR>Your help is greatly appreciated.<BR><BR>Howard<BR><BR>Dept.
Materials Science and Engineering<BR>Johns Hokins
Univeristy<BR>_______________________________________________<BR>Wien mailing
list<BR>Wien@zeus.theochem.tuwien.ac.at<BR><A
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR></FONT></P></DIV></BLOCKQUOTE>
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