<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
Dear Morteza,<br>
I think what you can try is to keep the number ok kpoint to one and to
increase the broadening parameter for the gaussian integration. You can
try at the beginning a value close to 0.1 in order to stabilize the
system and then reduce it to 0.01 and finally to smaller values. Once
the system is stable you can be able to switch back to tetra.<br>
Regards<br>
Florent<br>
morteza rafiee a écrit :
<blockquote type="cite">
<div><span style="font-size: 10pt; font-family: Arial;">Dear Stefaan,<o:p></o:p></span></div>
<div><span style="font-size: 10pt; font-family: Arial;">Thank you
very much for your reply. I have changed the *in2 file according to
your suggestion as follows:<o:p></o:p></span></div>
<div><font size="3"><font face="Times New Roman">TOT<span style="">
</span>(TOT,FOR,QTL,EFG,FERMI)<span
style="font-size: 10pt; font-family: Arial;"><o:p></o:p></span></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman"><span style=""> </span>-9.0<span style="">
</span>80.0 0.50 0.05<span style=""> </span><span
style=""> </span><st1:place w:st="on"><st1:City w:st="on"><u1:place
u2:st="on"><u1:City u2:st="on">EMIN</u1:City></u1:place>, <st1:State
w:st="on"><u1:State u2:st="on">NE</u1:State></st1:State></st1:City></st1:place></font></font><font
size="3"><font face="Times New Roman">, ESEPERMIN, ESEPER0<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">GAUSS<span style=""> </span>0.002<span
style=""> </span><span style=""> </span>(GAUSS,ROOT,TEMP,TETRA,ALL<span
style=""> </span>eval)<o:p></o:p></font></font></div>
<div><span style="font-size: 10pt; font-family: Arial;">...<o:p></o:p></span></div>
<div><span style="font-size: 10pt; font-family: Arial;"><o:p> </o:p></span></div>
<div><span style="font-size: 10pt; font-family: Arial;">This time not
only the jump on :DIS in the 4th iteration has not vanished, but also
we have encountered ghost band problem:<o:p></o:p></span></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">**<span style=""> </span>testerror: Error in
Parallel LAPW2<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">'l2main' - QTL-B.GT.15., Ghostbands, check scf
files<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">'l2main' - QTL-B.GT.15., Ghostbands, check scf
files<o:p></o:p></font></font></div>
<div><span style="font-size: 10pt; font-family: Arial;"> <o:p></o:p></span></div>
<div><span style="font-size: 10pt; font-family: Arial;">Another
information that may be useful:<o:p></o:p></span></div>
<div><span style="font-size: 10pt; font-family: Arial;"> <o:p></o:p></span></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">Rkmax=7<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">kmesh is 16*16*1<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><o:p><font
face="Times New Roman" size="3"> </font></o:p></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE001:<span style=""> </span>1. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE002:<span style=""> </span>2. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE003:<span style=""> </span>3. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE004:<span style=""> </span>4. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE005:<span style=""> </span>5. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE006:<span style=""> </span>6. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE007:<span style=""> </span>7. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE008:<span style=""> </span>8. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:ITE009:<span style=""> </span>9. ITERATION<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><o:p><font
face="Times New Roman" size="3"> </font></o:p></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>0.1787393<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>0.1580015<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>0.1390655<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>1.1697302<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>0.5551329<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>1.2488904<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>1.2982278<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>1.3527261<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:DIS<span style=""> </span>:<span style=""> </span>CHARGE
DISTANCE<span style=""> </span>1.5727072<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><o:p><font
face="Times New Roman" size="3"> </font></o:p></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><o:p><font
face="Times New Roman" size="3"> </font></o:p></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><o:p><font
face="Times New Roman" size="3"> </font></o:p></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 12.2620057<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 12.2905996<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 11.7753240<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 14.2044640<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 11.0014102<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 10.0036218<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 10.1110751<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 10.0042958<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO001: TOTAL<span style=""> </span>CHARGE
IN SPHERE<span style=""> </span>1 = 10.0486839<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><o:p><font
face="Times New Roman" size="3"> </font></o:p></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 12.3979019<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 12.3927681<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 12.4897637<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 10.3784551<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 13.2459612<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 14.1397108<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 14.4343854<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 14.7214063<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">:NTO010: TOTAL<span style=""> </span>CHARGE
IN SPHERE 10 = 12.4664456<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman"> <o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">Now we are going to increase a little bit the
number of k-points based on your last e-mail, and will report the
result. But I have seen that many surface calculations had performed by
the others within 1 k-point with no problem, and I will be also glad to
use the current number of k-points due to our later strategy that will
make heavier our next calculations.<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman"> <o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">Any suggestions are most welcome.<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman"> <o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">Your,<o:p></o:p></font></font></div>
<div class="MsoNormal" style="margin: 0in 0in 0pt;"><font size="3"><font
face="Times New Roman">Morteza Rafiee. <o:p></o:p></font></font></div>
<div><br>
<br>
<b><i>Stefaan Cottenier <a class="moz-txt-link-rfc2396E" href="mailto:Stefaan.Cottenier@fys.kuleuven.be"><Stefaan.Cottenier@fys.kuleuven.be></a></i></b>
wrote:</div>
<blockquote class="replbq"
style="border-left: 2px solid rgb(16, 16, 255); padding-left: 5px; margin-left: 5px;"><br>
> My :DIS is as follows:<br>
> :DIS : CHARGE DISTANCE 0.1787150<br>
> :DIS : CHARGE DISTANCE 0.1580084<br>
> :DIS : CHARGE DISTANCE 0.1346429<br>
> :DIS : CHARGE DISTANCE 1.1955860<br>
> :DIS : CHARGE DISTANCE 0.5412492<br>
> :DIS : CHARGE DISTANCE 1.2707034<br>
> :DIS : CHARGE DISTANCE 1.3846031<br>
> :DIS : CHARGE DISTANCE 1.2863854<br>
> :DIS : CHARGE DISTANCE 0.6754428<br>
> :DIS : CHARGE DISTANCE 2.0671331<br>
> :DIS : CHARGE DISTANCE 2.3132493<br>
> <br>
<br>
You see that already from the 4th iteration something goes wrong. This <br>
is a diverging calculation. Search for the reason of this divergence <br>
(k-mesh too coarse? Rkmax not sufficiently high? Perhaps GAUSS smearing
<br>
needed instead of TETRA? How does :NTOxxx behave [should not oscillate <br>
too much]? etc.)<br>
<br>
Stefaan<br>
<br>
Disclaimer: <a class="moz-txt-link-freetext" href="http://www.kuleuven.be/cwis/email_disclaimer.htm">http://www.kuleuven.be/cwis/email_disclaimer.htm</a><br>
<br>
_______________________________________________<br>
Wien mailing list<br>
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
</blockquote>
<br>
<p> <font color="#666666"><font size="2">
<hr size="1">Sponsored Link</font></font><br>
<br>
Rates near 39yr lows. $510,000 Loan for $1698/mo - <a
href="http://www.lowermybills.com/lre/index.jsp?sourceid=lmb-9137-16419&moid=4119">Calculate
new house payment</a>
</p>
<pre wrap="">
<hr size="4" width="90%">
_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="80">--
-------------------------------------------------------------------------
| Florent BOUCHER | |
| Institut des Matériaux Jean Rouxel | <a class="moz-txt-link-freetext" href="Mailto:Florent.Boucher@cnrs-imn.fr">Mailto:Florent.Boucher@cnrs-imn.fr</a> |
| 2, rue de la Houssinière | Phone: (33) 2 40 37 39 24 |
| BP 32229 | Fax: (33) 2 40 37 39 95 |
| 44322 NANTES CEDEX 3 (FRANCE) | <a class="moz-txt-link-freetext" href="http://www.cnrs-imn.fr">http://www.cnrs-imn.fr</a> |
-------------------------------------------------------------------------</pre>
</body>
</html>