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<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>Since the space group is 166, have you converted the lattice
parameters to hexagonal setting<o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>My limited experience with w2web is that it automatically
sets the RMT. It should be around 2.50 for Bi. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'>If you do not want to use the graphical interface, you must
have the cif file and use the cif2struct command. <o:p></o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:11.0pt;
font-family:Arial'><o:p> </o:p></span></font></p>
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<p class=MsoNormal><b><font size=2 face=Tahoma><span style='font-size:10.0pt;
font-family:Tahoma;font-weight:bold'>From:</span></font></b><font size=2
face=Tahoma><span style='font-size:10.0pt;font-family:Tahoma'>
wien-bounces@zeus.theochem.tuwien.ac.at
[mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b><span style='font-weight:
bold'>On Behalf Of </span></b><st2:PersonName w:st="on"><st1:GivenName w:st="on">Madhav</st1:GivenName>
<st1:Sn w:st="on">Ghimire</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Sent:</span></b> Friday, February 17, 2012
11:33 AM<br>
<b><span style='font-weight:bold'>To:</span></b> <st2:PersonName w:st="on"><st1:GivenName
w:st="on">A</st1:GivenName> <st1:middlename w:st="on">Mailing list</st1:middlename>
<st1:middlename w:st="on">for</st1:middlename> <st1:middlename w:st="on">WIEN2k</st1:middlename>
<st1:Sn w:st="on">users</st1:Sn></st2:PersonName><br>
<b><span style='font-weight:bold'>Subject:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
Problems in generating case.struct using shell script and overlapping of
spheres with error in lapw1</span></font><o:p></o:p></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>Dear <st1:GivenName
w:st="on">Jose</st1:GivenName>,<br>
For the generation of structure file, Can I generate a
case. struct file without using the graphical interface. In wien2k userguide,
it ask us to use w2web to generate the structure file. I want to generate a
structure file without using w2web (graphical interface). <br>
In the meantime, as you mentioned in your last mail, I have checked the RmtKmax
ranging between 3 to 8. But then also I observe the error as:<br>
Error in LAPW1<br>
'INILPW' - can't open unit:
18
<br>
'INILPW' - filename:
bise.vsp
<br>
'INILPW' - status:
old form:
formatted
<br>
'LAPW1' - INILPW aborted unsuccessfully.<br>
Hope someone might have resolved this. If still there is any possibility,
please kindly inform. Thanks for your kind suggestion.<br>
Regards<br>
M. <st2:PersonName w:st="on"><st1:GivenName w:st="on">P.</st1:GivenName> <st1:Sn
w:st="on">Ghimire</st1:Sn></st2:PersonName><o:p></o:p></span></font></p>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>2012/2/17 <st2:PersonName w:st="on"><st1:GivenName w:st="on">Jose</st1:GivenName>
<st1:middlename w:st="on">Alfredo</st1:middlename> <st1:middlename w:st="on">Camargo</st1:middlename>
<st1:Sn w:st="on">Martinez</st1:Sn></st2:PersonName> <<a
href="mailto:sork8686@yahoo.es">sork8686@yahoo.es</a>><o:p></o:p></span></font></p>
<div>
<div>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'>Us also appeared this error (CORE electrons leak out of MT-sphere)
in earlier versions of the code (wien2k_09), was very rare, as its solution.<br>
The solution: In the construction of the case.struct using
the graphical environment (w2web) do NOT enter the atomic number (Z)
corresponding, simply enter only the atomic symbol. This removed the error
in lstart!!!<br>
<br>
For what used old versions, if you already have new version
wien2k_11.<br>
<br>
Now, the error in LAPW1, could be solved by adjusting the value of * RMT Kmax,
considering (RMT * Kmax) / (RMTmin) = approximately 3.5 (</span></font><font
size=2 face=Arial><span lang=EN style='font-size:10.0pt;font-family:Arial'>
check mailing-list)</span></font><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'><br>
(</span></font><font size=2 face=Arial><span lang=EN style='font-size:10.0pt;
font-family:Arial'>excuse my bad english</span></font><font size=2 face=Arial><span
style='font-size:10.0pt;font-family:Arial'>)<o:p></o:p></span></font></p>
</div>
<div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><st2:PersonName w:st="on"><st1:GivenName
w:st="on"><i><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial;font-style:italic'>José</span></font></i></st1:GivenName><i><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial;font-style:
italic'> <st1:middlename w:st="on">A.</st1:middlename> <st1:middlename w:st="on">Camargo</st1:middlename>
<st1:Sn w:st="on">Martínez</st1:Sn></span></font></i></st2:PersonName><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Estudiante</st1:GivenName> <st1:Sn
w:st="on">Doctorado</st1:Sn></st2:PersonName> en Ciencias - Física<br>
<b><span style='font-weight:bold'>DEPARTAMENTO <st1:Sn w:st="on">DE FÍSICA</st1:Sn><br>
CINVESTAV - <st2:PersonName w:st="on"><st1:GivenName w:st="on">MÉXICO</st1:GivenName>
<st1:middlename w:st="on">D.F.</st1:middlename></st2:PersonName></span></b><o:p></o:p></span></font></p>
</div>
</div>
<div>
<div>
<div>
<div>
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face=Arial><span style='font-size:12.0pt;font-family:Arial'>
<hr size=1 width="100%" align=center>
</span></font></div>
<p class=MsoNormal><b><font size=3 face=Arial><span style='font-size:12.0pt;
font-family:Arial;font-weight:bold'>De:</span></font></b><font face=Arial><span
style='font-family:Arial'> <st2:PersonName w:st="on"><st1:GivenName w:st="on">Madhav</st1:GivenName>
<st1:Sn w:st="on">Ghimire</st1:Sn></st2:PersonName> <<a
href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>><o:p></o:p></span></font></p>
</div>
<p class=MsoNormal><st2:place w:st="on"><b><font size=3 face=Arial><span
style='font-size:12.0pt;font-family:Arial;font-weight:bold'>Para</span></font></b></st2:place><b><font
face=Arial><span style='font-family:Arial;font-weight:bold'>:</span></font></b><font
face=Arial><span style='font-family:Arial'> A Mailing list for WIEN2k users
<<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>
<br>
<b><span style='font-weight:bold'>Enviado:</span></b> Jueves 16 de febrero de
2012 22:54<br>
<b><span style='font-weight:bold'>Asunto:</span></b> Re: [<st1:Sn w:st="on">Wien</st1:Sn>]
Problems in generating case.struct using shell script and overlapping of
spheres with error in lapw1</span></font><o:p></o:p></p>
</div>
<div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>Dear <st1:GivenName w:st="on">Jose</st1:GivenName>,<br>
I have tried all those also. when you give that then you will
observe error in nn distances. Its not possible.<o:p></o:p></span></font></p>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'>2012/2/17 <st2:PersonName w:st="on"><st1:GivenName w:st="on">Jose</st1:GivenName>
<st1:middlename w:st="on">Alfredo</st1:middlename> <st1:middlename w:st="on">Camargo</st1:middlename>
<st1:Sn w:st="on">Martinez</st1:Sn></st2:PersonName> <<a
href="mailto:sork8686@yahoo.es" target="_blank">sork8686@yahoo.es</a>><o:p></o:p></span></font></p>
<div>
<div>
<div>
<p class=MsoNormal><font size=2 face=Arial><span lang=EN style='font-size:10.0pt;
font-family:Arial'>One solution would be to increase the radii of MT</span></font><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal><font size=2 face=Arial><span style='font-size:10.0pt;
font-family:Arial'> <o:p></o:p></span></font></p>
</div>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><st2:PersonName w:st="on"><st1:GivenName
w:st="on"><i><font size=2 face=Arial><span style='font-size:10.0pt;font-family:
Arial;font-style:italic'>José</span></font></i></st1:GivenName><i><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial;font-style:
italic'> <st1:middlename w:st="on">A.</st1:middlename> <st1:middlename w:st="on">Camargo</st1:middlename>
<st1:Sn w:st="on">Martínez</st1:Sn></span></font></i></st2:PersonName><font
size=2 face=Arial><span style='font-size:10.0pt;font-family:Arial'><br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">Estudiante</st1:GivenName> <st1:Sn
w:st="on">Doctorado</st1:Sn></st2:PersonName> en Ciencias - Física<br>
<b><span style='font-weight:bold'>DEPARTAMENTO <st1:Sn w:st="on">DE FÍSICA</st1:Sn><br>
CINVESTAV - <st2:PersonName w:st="on"><st1:GivenName w:st="on">MÉXICO</st1:GivenName>
<st1:middlename w:st="on">D.F.</st1:middlename></st2:PersonName></span></b><o:p></o:p></span></font></p>
</div>
<div>
<div>
<div>
<div class=MsoNormal align=center style='text-align:center'><font size=3
face=Arial><span style='font-size:12.0pt;font-family:Arial'>
<hr size=1 width="100%" align=center>
</span></font></div>
<p class=MsoNormal><b><font size=3 face=Arial><span style='font-size:12.0pt;
font-family:Arial;font-weight:bold'>De:</span></font></b><font face=Arial><span
style='font-family:Arial'> <st2:PersonName w:st="on"><st1:GivenName w:st="on">Madhav</st1:GivenName>
<st1:Sn w:st="on">Ghimire</st1:Sn></st2:PersonName> <<a
href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>><br>
<st2:place w:st="on"><b><span style='font-weight:bold'>Para</span></b></st2:place><b><span
style='font-weight:bold'>:</span></b> <st1:Sn w:st="on">wien</st1:Sn> <<a
href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>>
<br>
<b><span style='font-weight:bold'>Enviado:</span></b> Jueves 16 de febrero de
2012 22:24<br>
<b><span style='font-weight:bold'>Asunto:</span></b> [<st1:Sn w:st="on">Wien</st1:Sn>]
Problems in generating case.struct using shell script and overlapping of
spheres with error in lapw1</span></font><o:p></o:p></p>
</div>
<div>
<div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
<div>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>Dear <st2:PersonName
w:st="on"><st1:GivenName w:st="on">Peter</st1:GivenName> <st1:Sn w:st="on">Blaha</st1:Sn></st2:PersonName>
and <st1:Sn w:st="on">wien</st1:Sn> users,<br>
I am trying to run a very simple compound Bi2Se3 with
the given lattice parameters and atomic positions for space group R3m (166).<br>
The atomic positions along (x, y, z) are as follows:<br>
Bi = 0, 0. 0.40046<br>
Se (1) = 0, 0, 0.2097<br>
Se (2) = 0, 0, 0<br>
With the above given parameters, I initiated the calculations, but when I
select l start =-6 or -9 or any value between -1 to -9.9 for energy to separate
core and valence states, it shows that core charge leaks out of the spheres.
Then the calculations stuck there itself. The error to this is as listed below:<br>
Commandline: <b><span style='font-weight:bold'>x lstart </span></b><br>
Program input is: <b><span style='font-weight:bold'>"13 -6.0 "</span></b>
<o:p></o:p></span></font></p>
<pre><font size=2 face="Courier New"><span style='font-size:10.0pt'> SELECT XCPOT:<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> 5: LSDA<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> 11: GGA (Wu-Cohen 2006)<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> SELECT ENERGY to separate core and valence states:<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> WARNING: 0.328380476966373 CORE electrons leak out of MT-sphere !!!!<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> WARNING: 1.30946564796119 CORE electrons leak out of MT-sphere !!!!<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> WARNING: 1.30946564796119 CORE electrons leak out of MT-sphere !!!!<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'>LSTART ENDS<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'>0.537u 0.023s 0:00.59 93.2% 0+0k 8+0io 0pf+0w<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'> When I perform for other compounds complexer than Bi2Se3, I
resolve the problem easily by changing its RMT value or lattice parameters or
the energy to separate core/valence states. Here I do not understand why this
case arises. This case occurs especially for wien2k 05 to 09 version. I did the
same calculation using wien2k 11 version, here I got through this problem by
selecting 1.0 as the alternative option given as ALTERNATIVELY: specify charge
localization (between 0.97 and 1.0) to select core state. Then once I complete
initialization part and give a run scf cycles, I observe error in show dayfile
as:<o:p></o:p></span></font></p>
<pre><font size=2 face="Courier New"><span style='font-size:10.0pt'>start (Fri Feb 17 12:32:41 JST 2012) with lapw0 (40/99 to go)<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'> cycle 1 (Fri Feb 17 12:32:41 JST 2012) (40/99 to go)<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'>> lapw0 (12:32:41) 11.846u 0.116s 0:12.02 99.4% 0+0k 0+4712io 0pf+0w<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'>> lapw1 -up (12:32:53) 150.227u 0.014s 2:30.80 99.6% 0+0k 0+1088io 0pf+0w<o:p></o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'><o:p> </o:p></span></font></pre><pre><font
size=2 face="Courier New"><span style='font-size:10.0pt'>> stop error<o:p></o:p></span></font></pre>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>To clarify this, I
checked the error file and error is observed in lapw1 as listed below:<br>
Error in LAPW1<br>
'SELECT' - no energy limits found for L=
2
<br>
'SELECT' - E-bottom -10.46100 E-top
-200.00000
<br>
I do not understand why this case is observed in this particular compound
although there had been a work on the same material using wien2k code. <br>
Apart from this, I have a question regarding <b><span style='font-weight:bold'>"How
to generate a case.struct without using the w2web". I hope the experts in
wien2k generally use shell script rather than the interface so hopefully you
can instruct the step by step commands for generating case. struct.<br>
</span></b>Thank you in advance<br>
Best regards<br>
-- <br>
<st2:PersonName w:st="on"><st1:GivenName w:st="on">M.</st1:GivenName> <st1:middlename
w:st="on">P.</st1:middlename> <st1:Sn w:st="on">Ghimire</st1:Sn></st2:PersonName><o:p></o:p></span></font></p>
</div>
<p class=MsoNormal><font size=3 face="Times New Roman"><span style='font-size:
12.0pt'><o:p> </o:p></span></font></p>
</div>
</div>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'>_______________________________________________<br>
<st1:Sn w:st="on">Wien</st1:Sn> mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien"
target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
<br>
<o:p></o:p></span></font></p>
</div>
</div>
</div>
</div>
<p class=MsoNormal style='margin-bottom:12.0pt'><font size=3
face="Times New Roman"><span style='font-size:12.0pt'><br>
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