<div>Dear Blaha,</div> <div>Thank you. Then i can find the minimum energy structure with low RKMAX. After that using minimum energy structure lattice parameter with actual RKMAX, i have to run SCF and mini. am i correct? <BR><BR><B><I>Peter Blaha <pblaha@theochem.tuwien.ac.at></I></B> wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Yes, but you would NEVER do the whole optimization with this large parameter,<BR>only at the very end you switch to it.<BR><BR>Santhy Jaiker schrieb:<BR>> Dear Blaha,<BR>> Thanks for your reply. <BR>> I want to find the enthalpy of formation of Fe2Ti. I know that RKMAX=10 <BR>> is high for Fe2Ti. I thought that higher RKMAX will increase the <BR>> accuracy and computation time. I have chosen convergence criteria for <BR>> RKAMX is <5mev/atom (~0.0003Ry/atom). For Fe in BCC and Ti in HCP, <BR>> satisfies this condition when
RKMAX is 10. So highest RKMAX should be <BR>> used to find out the energy of the elements and compound. That’s why I <BR>> used RKMAX=10. <BR>> Am I correct?<BR>> <BR>> <BR>> */Peter Blaha <PBLAHA@THEOCHEM.TUWIEN.AC.AT>/* wrote:<BR>> <BR>> 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<BR>> finished properly.<BR>> <BR>> The<BR>> lapw1.error (Cholesky INFO = 2198 'SECLR4' - POTRF<BR>> (scalarpack/lapack) failed)<BR>> is a "real" error. Often it comes because your structure is wrong<BR>> (sometimes the<BR>> optimization may break symmetry (move atoms in a symmetry breaking<BR>> 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<BR>> 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<BR>> i am<BR>> > facing problem in it.<BR>> ><BR>> > Structure Details: Positions of atoms Fe (0,0,0) and<BR>> (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<BR>> 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<BR>> INFO =<BR>> > 2198 'SECLR4' - POTRF (scalarpack/lapack) failed).<BR>> ><BR>> > I know that i am doing mistake some where. Because of that i<BR>> 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>> ------------------------------------------------------------------------<BR>> > Explore your hobbies and interests. Click here to begin.<BR>> ><BR>> ><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:<BR>> 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>> <BR>> <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>> Bollywood, fun, friendship, sports and more. You name it, we
have it. <BR>> <HTTP: bestofyahoo groups in.promos.yahoo.com *http: tagline_groups_1 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>_______________________________________________<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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