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<DIV><SPAN class=long_text id=result_box><SPAN title=""><FONT face=Arial size=2>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Dear
users</SPAN></SPAN></SPAN></SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><?xml:namespace prefix = o ns =
"urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
title=""><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT
face="Times New Roman" size=3>I've been working on the isolated molecule
catechol (</FONT><A href="http://en.wikipedia.org/wiki/Catechol"><FONT
face="Times New Roman"
size=3>http://en.wikipedia.org/wiki/Catechol</FONT></A><FONT
face="Times New Roman" size=3>) in order to see how mBJ affects its HOMO-LUMO
gap.</FONT></SPAN></SPAN></SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
title=""><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"></SPAN><FONT
size=3><FONT face="Times New Roman"><SPAN title="">The initialization and
convergence at GGA-PBE level went fine, obtaining a energy gap of 4.0 eV in
concordance with other DFT codes.</SPAN></FONT></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
title=""><FONT size=3><FONT face="Times New Roman"><SPAN title="">Afther
this </SPAN><SPAN title="">I proceeded in order to incorporate
the modified Becke-Johnson potential (MBJ), but I found several
problems in determining the position of the Fermi level. </SPAN><SPAN
title="">What we see is a clear problem of finding enough eigenvalues, which
arelower than the number of valence electrons. Therefore we proceed according to
the userguide by:</SPAN></FONT></FONT></SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><BR><SPAN class=longtext></SPAN><FONT
size=3><FONT face="Times New Roman"><SPAN title="">-changing the Fermi-Method
(tetra, gauss and temp) -> error persist</SPAN><BR><SPAN
class=longtext></SPAN><SPAN title="">- changing Rmt to similar values increasing
the lmax to12 -> error persist</SPAN><BR><SPAN class=longtext></SPAN><SPAN
title="">- increasing energy window in case.klist and case.in1c in
order to catch the lost eigenvalues -> error persist</SPAN><BR><SPAN
class=longtext></SPAN><SPAN title="">It seems to be a problem on a
big change introduced by the mBJ potential which induces
important divergences iat the lapw1.
</SPAN></FONT></FONT></SPAN></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
lang=EN-GB style="mso-ansi-language: EN-GB"><FONT size=3><FONT
face="Times New Roman"><SPAN title=""></SPAN></FONT></FONT></SPAN><SPAN
class=longtext><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">######################</SPAN></SPAN></SPAN><SPAN
lang=EN-GB style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
title=""><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">case.output1up </SPAN></SPAN></SPAN><SPAN
lang=EN-GB style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
title=""><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">######################</SPAN></SPAN><SPAN
class=longtext><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT
face="Times New Roman" size=3> </FONT></SPAN></SPAN></SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN class=longtext><SPAN
title=""><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT
face="Times New Roman" size=3> EIGENVALUES
ARE:</FONT></SPAN></SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><BR><FONT size=3><FONT
face="Times New Roman"><SPAN class=longtext>
1.4443359 1.4892578
1.8037109 1.8486328
1.8486328</SPAN><BR><SPAN class=longtext>
1.8935547 1.9384766
1.9384766</SPAN><BR><SPAN
class=longtext> 1923 EIGENVALUES
BELOW THE ENERGY -9.00000</SPAN><BR><SPAN
class=longtext>
********************************************************</SPAN><BR><SPAN
title="">The problem always occurs in the first cycle of the mBJ procedure after
lapw1, with few eigenvalues as you can
see.</SPAN></FONT></FONT></SPAN><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN class=longtext><SPAN title=""><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB">I succeed applying this methodology to bulk
systems such as TiO2.</SPAN></SPAN></SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><FONT size=3><FONT
face="Times New Roman"><SPAN class=longtext><SPAN title=""><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB">Any suggestion?</SPAN></SPAN></SPAN><SPAN
lang=EN-GB style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></FONT></FONT></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Best
regards</SPAN><SPAN lang=EN-GB
style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB
style="FONT-SIZE: 10pt; FONT-FAMILY: Arial; mso-ansi-language: EN-GB">Ricardo</SPAN><SPAN
lang=EN-GB style="mso-ansi-language: EN-GB"><o:p></o:p></SPAN></P>
<P class=MsoNormal style="MARGIN: 0cm 0cm 0pt"><o:p><FONT face="Times New Roman"
size=3> </FONT></o:p></P></FONT></SPAN></SPAN></DIV>
<DIV><FONT face=Arial
size=2>-------------------------------------------------------------------------<BR>
Dr. Ricardo Faccio<BR> Prof. Adjunto de Física <BR> Mail:
Cryssmat-Lab., Cátedra de Física, DETEMA<BR> Facultad de Química,
Universidad de la República<BR> Av. Gral.
Flores 2124, C.C. 1157<BR> C.P. 11800,
Montevideo, Uruguay.<BR> E-mail: <A
href="mailto:rfaccio@fq.edu.uy">rfaccio@fq.edu.uy</A><BR> Phone: 598 2 924
98
59<BR>
598 2 929 06 48<BR> Fax: 598 2 9241906<BR>
Web: <A
href="http://cryssmat.fq.edu.uy/ricardo/ricardo.htm">http://cryssmat.fq.edu.uy/ricardo/ricardo.htm</A><BR>---------------------------------------------------------------------------------</FONT></DIV></BODY></HTML>