<div class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face=Calibri size=3>Dear Blaha, </FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT size=3><FONT face=Calibri>Thanks for your reply.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT size=3><FONT face=Calibri>I want to find the enthalpy of formation of Fe2Ti.<SPAN style="mso-spacerun: yes"> </SPAN>I know that RKMAX=10 is high for Fe2Ti.<SPAN style="mso-spacerun: yes"> </SPAN>I thought that higher RKMAX will increase the accuracy and computation time.<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>I have chosen convergence criteria for RKAMX is <5mev/atom (~0.0003Ry/atom).<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>For Fe in BCC and Ti in HCP, satisfies this condition when RKMAX is 10.<SPAN style="mso-spacerun:
yes"> </SPAN>So highest RKMAX should be used to find out the energy of the elements and compound.<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>That’s why I used RKMAX=10.<SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 10pt"><FONT face=Calibri size=3>Am I correct?</FONT></div><BR><BR><B><I>Peter Blaha <pblaha@theochem.tuwien.ac.at></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Certainly the message:<BR>mini.error (stop in mini forces small)<BR>is NOT an error, but leads to a stop because the optimization has finished properly.<BR><BR>The<BR>lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF (scalarpack/lapack) failed)<BR>is a "real" error. Often it comes because your structure is wrong (sometimes the<BR>optimization may break symmetry (move atoms in a symmetry breaking
way!).<BR><BR>Otherwise, your RKMAX=10 may be too large.<BR>Why would you do it that way ?<BR><BR>Start with the default (RKMAX=7). It is probably 100 times !!!! faster.<BR>Anc once you have the minimum with RKMAX=7; you continue with RKMAX=8 and<BR>check if the minimum has changed. If not, you are done.<BR><BR>Santhy Jaiker schrieb:<BR>> I am trying to optimize Fe2Ti system for more than a month. Still i am <BR>> facing problem in it.<BR>> <BR>> Structure Details: Positions of atoms Fe (0,0,0) and (0.1705,0.341,1/4)<BR>> Ti (1/3,2/3,0.5647)<BR>> a=b=4.794 A c=7.834 A <BR>> alpha=beta=90 degree gamma=120 degree<BR>> Parameters: RMT (of Fe and Ti) =2 k point =76 IBZ Gmax=14<BR>> mixer=0.20 RKmax=10<BR>> <BR>> Force are there in atom 2 and atom 3<BR>> <BR>> SCF and mini calculation runs nicely.<BR>> During optimization with mini, varying volume from -5 to 0%, it <BR>> shows error in<BR>> -3% volume reduction. It shows
mini.error (stop in mini forces small)<BR>> <BR>> Since i tried optimization without mini, it runs nicely from -5 to 0% <BR>> volume reduction. But it shows error in c/a ratio optimization. Both <BR>> mini.error (stop in mini forces small) and lapw1.error (Cholesky INFO = <BR>> 2198 'SECLR4' - POTRF (scalarpack/lapack) failed).<BR>> <BR>> I know that i am doing mistake some where. Because of that i tried all <BR>> the possiblities. But i am not able to trace it out. Any suggestions <BR>> regarding this problem will be helpful. <BR>> <BR>> Thanks in advance<BR>> <BR>> <BR>> Regards,<BR>> Santhy Jaiker<BR>> <BR>> Research Scholar,<BR>> Materials Thermodynamics Lab,<BR>> Department of Metallurgical and Materials Engineering,<BR>> Indian Institute of Technology Madras,<BR>> Chennai - 600 036, India<BR>> Tel: 91-044-22575763<BR>> **********************************************<BR>> A truly happy person is
one<BR>> who can enjoy the scenery on a detour<BR>> **********************************************<BR>> <BR>> ------------------------------------------------------------------------<BR>> Explore your hobbies and interests. Click here to begin. <BR>> <HTTP: groups in.promos.yahoo.com *http: tagline_groups_6 in.rd.yahoo.com /><BR>> <BR>> <BR>> <BR>> ------------------------------------------------------------------------<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>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/<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><BR><BR><DIV>Regards,</DIV> <DIV>Santhy Jaiker</DIV> <DIV> </DIV> <DIV>Research Scholar,</DIV> <DIV>Materials Thermodynamics Lab,</DIV> <DIV>Department of Metallurgical and Materials Engineering,</DIV> <DIV>Indian Institute of Technology Madras,</DIV> <DIV>Chennai - 600 036, India</DIV> <DIV>Tel: 91-044-22575763<BR style="COLOR: rgb(191,95,0)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">A truly happy person is one</SPAN><BR style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">who can enjoy the scenery on a detour</SPAN><BR
style="COLOR: rgb(185,185,185)"><SPAN style="COLOR: rgb(185,185,185)">**********************************************</SPAN><BR></DIV><p> 
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