<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Dear Stefaan,<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>-9.0<SPAN style="mso-spacerun: yes"> </SPAN>80.0 0.50 0.05<SPAN style="mso-spacerun:
yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN><?xml:namespace prefix = st1 ns = "urn:schemas-microsoft-com:office:smarttags" /><st1:place w:st="on"><st1:City w:st="on"><?xml:namespace prefix = u1 /><u1:place u2:st="on"><u1:City u2:st="on">EMIN</st1:City></u1:City>, <st1:State w:st="on"><u1:State u2:st="on">NE</st1:State></st1:place></FONT></FONT></u1:State></u1:place><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="mso-spacerun: yes"> </SPAN>0.002<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>(GAUSS,ROOT,TEMP,TETRA,ALL<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun:
yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes">
</SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN
style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>:<SPAN style="mso-spacerun: yes"> </SPAN>CHARGE DISTANCE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun:
yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </SPAN>CHARGE IN SPHERE<SPAN style="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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="mso-spacerun: yes"> </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 <Stefaan.Cottenier@fys.kuleuven.be></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT:
5px; BORDER-LEFT: #1010ff 2px solid"><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:
http://www.kuleuven.be/cwis/email_disclaimer.htm<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><p> 
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