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<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Dear Prof Blaha and Wien users,<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Yes. I did rerun x lapw2
-qtl after x lapw1.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>If I am looking at the output files
correctly, my case.output1 does not seem to contain eigenvalues at high
energies and neither could I see any high energy value in output2.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Case.output1: WARNING: RKmax reduced due to
NMATMAX<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Case.output2: BAND#1000
E= 0.63270 WEIGHT= 0.0000000<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Case.outputt: EMAX reduced due to
lower HIGHEST BAND-minimum<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>In the manual, the rough guide given for
NMATMAX=10000 ==> 1GB (==> cells with about 80-150 atoms/unitcell. My PC
has 2GB RAM and the Cu2S specimen has 144 atoms/unitcell. Hence, I do not know
why it is giving me NMATMAX problem.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Please advice me on what to do. Should I
reduce the number of k-points in the initialization section; x kgen?<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Regards,<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'> <o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Siew Wei GOH<o:p></o:p></span></font></p>
<p class=MsoPlainText><st1:place w:st="on"><st1:PlaceType w:st="on"><font
size=2 color=blue face=Arial><span style='font-size:10.0pt;color:blue'>School</span></font></st1:PlaceType><font
color=blue><span style='color:blue'> of <st1:PlaceName w:st="on">Chemistry</st1:PlaceName></span></font></st1:place><font
color=blue><span style='color:blue'><o:p></o:p></span></font></p>
<p class=MsoPlainText><st1:place w:st="on"><st1:PlaceType w:st="on"><font
size=2 color=blue face=Arial><span style='font-size:10.0pt;color:blue'>University</span></font></st1:PlaceType><font
color=blue><span style='color:blue'> of <st1:PlaceName w:st="on">New South
Wales</st1:PlaceName></span></font></st1:place><font color=blue><span
style='color:blue'><o:p></o:p></span></font></p>
<p class=MsoPlainText><st1:City w:st="on"><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Sydney</span></font></st1:City><font
color=blue><span style='color:blue'> NSW 2052, <st1:country-region w:st="on"><st1:place
w:st="on">Australia</st1:place></st1:country-region><o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 color=blue face=Arial><span
style='font-size:10.0pt;color:blue'>Tel: +61 (2) 9385 5519<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>-----Original
Message-----<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>From:
wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at]
On Behalf Of <st1:PersonName w:st="on">Peter Blaha</st1:PersonName><o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Sent:
Friday, May 13, 2005 5:20 PM<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>To:
A Mailing list for WIEN2k users<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Subject:
Re: [Wien] Energy range problem in XSPEC<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
Following the advise in the manual, I increased EMAX in case.in1 up to 4.0<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
Ry and rerun x lapw1. Then I edited case.inxs to calculate LIII-spectrum in<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
the energy range between -2 and 15 eV. However, when I plotted the spectrum,<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
the energy is only between -2 to ~ 2.5 eV! I do not understand why this is<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
so when it had plotted an energy range between -2 to 15 eV when I attempted<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
TiC as an example.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>After
x lapw1 did you rerun x lapw2 -qtl ???<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Have
a look into the output files.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>case.output1
: does it contain eigenvalues at high energies ?<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>
output2: (at the bottom) is there a high energy ?<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>
outputt : (tetra) does it complain about limiting the E-range due to<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>
lower Energy of highest band?<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
On another attempt, I tried to change the emin/emax windows in case.in1<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
(K-VECTORS FROM UNIT) from "4 -7.0 4.0" to "4
-2.0 4.0". This<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>>
inadvertently decreases the max energy from ~2.5 to 1.0 eV.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Using
-2.0 means, you cut-off some low lying states. (check output1<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>to
see its effect). Don't do this.<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'><o:p> </o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>
P.Blaha<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>--------------------------------------------------------------------------<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Peter
BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 <st1:City w:st="on"><st1:place
w:st="on">Vienna</st1:place></st1:City><o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Phone:
+43-1-58801-15671
FAX: +43-1-58801-15698<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Email:
<st1:PersonName w:st="on">blaha@theochem.tuwien.ac.at</st1:PersonName>
WWW: http://info.tuwien.ac.at/theochem/<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>--------------------------------------------------------------------------<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>_______________________________________________<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Wien
mailing list<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>Wien@zeus.theochem.tuwien.ac.at<o:p></o:p></span></font></p>
<p class=MsoPlainText><font size=2 face=Arial><span style='font-size:10.0pt'>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<o:p></o:p></span></font></p>
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