<div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Dear Stefaan, and Georg,<?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">Thanks a lot for your replies. The version we are using as it was informed in my before last e-mail is the wien2k_06.4. we did not reduce the mixing factor, since our case is not magnetic:<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)<BR>0.40 mixing FACTOR for BROYD/PRATT scheme<BR>0.10 1.00 PW and CLM-scaling factors<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial"></SPAN> </div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">We rerun from scratch in a clean
directory.<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">Another good point touched by Georg seems to be important taking our linearization energy into account. We have used -in1new flag with the number of 3, -in1new 3. And we see that the jump in DIS is o<SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">ccurred </SPAN> in 4th iterations. Thus we hope reducing the mixing factor and removing the -in1new flag solve our problem. We are going to check your suggestions and will report back to the list.<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Thank you again,<o:p></o:p></SPAN></div> <div><SPAN style="FONT-SIZE: 10pt; FONT-FAMILY: Arial">Morteza Rafiee. <o:p></o:p></SPAN></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>Hard to say what the reason is. You clearly have a big discontinuity <BR>in the 4th iteration and you should get rid of that. Are you perhaps <BR>using an old wien version, with just the standard mixing? (show us the <BR>content of your case.inm, and grep for MIXING in case.scf) Did you <BR>rerun dstart and removed *.broy* before doing your new test?<BR><BR>Stefaan<BR><BR>Quoting morteza rafiee <M_RAFIEE_K@YAHOO.COM>:<BR><BR>> Dear Stefaan,<BR>> Thank you very much for your reply. I have changed the *in2 file <BR>> according to your suggestion as follows:<BR>> TOT (TOT,FOR,QTL,EFG,FERMI)<BR>> -9.0 80.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<BR>> GAUSS 0.002 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<BR>> ...<BR>><BR>> This time not only the jump on :DIS in the 4th iteration has not <BR>> vanished, but also we have encountered ghost band problem:<BR>> **
testerror: Error in Parallel LAPW2<BR>> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files<BR>> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files<BR>><BR>> Another information that may be useful:<BR>><BR>> Rkmax=7<BR>> kmesh is 16*16*1<BR>><BR>> :ITE001: 1. ITERATION<BR>> :ITE002: 2. ITERATION<BR>> :ITE003: 3. ITERATION<BR>> :ITE004: 4. ITERATION<BR>> :ITE005: 5. ITERATION<BR>> :ITE006: 6. ITERATION<BR>> :ITE007: 7. ITERATION<BR>> :ITE008: 8. ITERATION<BR>> :ITE009: 9. ITERATION<BR>><BR>> :DIS : CHARGE DISTANCE 0.1787393<BR>> :DIS : CHARGE DISTANCE 0.1580015<BR>> :DIS : CHARGE DISTANCE 0.1390655<BR>> :DIS : CHARGE DISTANCE 1.1697302<BR>> :DIS : CHARGE DISTANCE 0.5551329<BR>> :DIS : CHARGE DISTANCE 1.2488904<BR>> :DIS : CHARGE DISTANCE 1.2982278<BR>> :DIS : CHARGE DISTANCE 1.3527261<BR>> :DIS : CHARGE DISTANCE 1.5727072<BR>><BR>><BR>><BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 =
12.2620057<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 12.2905996<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 11.7753240<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 14.2044640<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 11.0014102<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.0036218<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.1110751<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.0042958<BR>> :NTO001: TOTAL CHARGE IN SPHERE 1 = 10.0486839<BR>><BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 12.3979019<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 12.3927681<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 12.4897637<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 10.3784551<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 13.2459612<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 14.1397108<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 14.4343854<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 14.7214063<BR>> :NTO010: TOTAL CHARGE IN SPHERE 10 = 12.4664456<BR>><BR>> Now we
are going to increase a little bit the number of k-points <BR>> based on your last e-mail, and will report the result. But I have <BR>> seen that many surface calculations had performed by the others <BR>> within 1 k-point with no problem, and I will be also glad to use the <BR>> current number of k-points due to our later strategy that will make <BR>> heavier our next calculations.<BR>><BR>> Any suggestions are most welcome.<BR>><BR>> Your,<BR>> Morteza Rafiee.<BR>><BR>><BR>> Stefaan Cottenier <STEFAAN.COTTENIER@FYS.KULEUVEN.BE>wrote:<BR>><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>><BR>><BR>><BR>> ---------------------------------<BR>> Sponsored Link<BR>><BR>> Rates near 39yr lows. $510,000 Loan for $1698/mo - Calculate new <BR>> house
payment<BR><BR><BR><BR>-- <BR>Stefaan Cottenier<BR>Instituut voor Kern- en Stralingsfysica<BR>K.U.Leuven<BR>Celestijnenlaan 200 D<BR>B-3001 Leuven (Belgium)<BR><BR>tel: + 32 16 32 71 45<BR>fax: + 32 16 32 79 85<BR>e-mail: stefaan.cottenier@fys.kuleuven.be<BR><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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