<div>Thanks very much for your reply!</div>
<div> </div>
<div>The structure file I'm using is exactly the same as that one in the userguide:</div>
<div> </div>
<div>TiO2:</div>
<div>Lattice :</div>
<div>Spacegroup : 136_P42/mnm_</div>
<div> </div>
<div>Splitting of equivalent positions not available.</div>
<div>To split you must select a lattice type <--why? I thought the equivalent ones have already been splitted.</div>
<div> </div>
<div>Lattice constant:</div>
<div>a 8.682 bohr, b 8.682 bohr, c 8.682 bohr</div>
<div>alpha = beta = gamma = 90 degree</div>
<div> </div>
<div>Atom one : Ti Z=22 RMT = 2.00</div>
<div> Pos 1: x= 0 y= 0 z=0</div>
<div> Pos 2: x=0.5 y=0.5 z=0.5</div>
<div> </div>
<div>Atom two : O Z=8.0 RMT=1.6</div>
<div> Pos 1: x=0.3 y=0.3 z=0</div>
<div> Pos 2: x=0.7 y=0.7 z=0</div>
<div> Pos 3: x=0.2 y=0.8 z=0.5</div>
<div> Pos 4: x=0.8 y=0.2 z=0.5</div>
<div> </div>
<div>After I saved the structure, I didn't press</div>
<div>"set automatically RMT and continue editing" because I want to follow the RMT value in the userguide. Then I cleaned up and initialize the calculation and so on... that's what I have done.</div>
<div> </div>
<div>I followed your suggestions and reduced the RMT : Ti : from 2.0-->1.8 O: from 1.6--> 1.5, however, when I initialize the calculation and right after the "x lstart" step, there is a warning saying:
</div>
<div> </div>
<div>WARNING !!!! For good atomic total energies you <br>Check try.outputst for which atom/states the core-leakage occurs and rerun lstart with lower core-seperation energy (or increase RMT)</div>
<div> </div>
<div>Should I increase the RMT again? Thanks a lot again!!!</div>
<div> </div>
<div>Best Wishes!</div>
<div>Sincerely yours,</div>
<div> </div>
<div>Bo Qiu</div>
<div><br> </div>
<div><span class="gmail_quote">On 10/14/07, <b class="gmail_sendername">Laurence Marks</b> <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Too large RMT (not too small, a typo). Either give a larger reduction<br>when using "setrmt" in the initialization or copy a file with smaller
<br>RMT's to TiO2.struct_new, use x clminter, then copy TiO2.struct_new to<br>TiO2.struct (and similarly for TiO2.clmsum_new to TiO2.clmsum) are<br>rerun.<br><br>On 10/14/07, <a href="mailto:jiang@fhi-berlin.mpg.de">jiang@fhi-berlin.mpg.de
</a> <<a href="mailto:jiang@fhi-berlin.mpg.de">jiang@fhi-berlin.mpg.de</a>> wrote:<br>> Hi Bo,<br>> I think the problem in your calculations is probably caused by too small RMT<br>> values in the struct file. The muffin-tin spheres should never overlap
<br>> when you optimize the structure. Try reducing RMT value a little bit to<br>> see what happens.<br>><br>> Good luck!<br>><br>> Hong<br>><br>> > Dear Wien2k users and developers,<br>> >
<br>> > I'm a new user and I've been struggling with this problem and find no way<br>> > out for several days and I'm really in despair. I sincerely request for<br>> > your<br>> > help as my last hope, thanks a lot!
<br>> ><br>> > The problem is that:<br>> > When I'm trying to do the optimization with the example TiO2 and try to<br>> > optimize its atomic positions using min_lapw. Firstly I tried to follow
<br>> > the<br>> > userguide in ch 10.3 exactly using w2web, and run scf first. As pointed in<br>> > the userguide, the last force was a jump. Then I proceeded to mini<br>> > positions, however, first of all, before every min_lapw round there is a
<br>> > warning saying:<br>> ><br>> > WARNING: Step size reduced due to overlapping spheres -- check RMT<br>> ><br>> > after several (around 10) rounds, PORT crashed:<br>> ><br>> >>> (mini) PORT stopped -> exit
<br>> > :WARNING you might have inconsistent Forces/Energies<br>> ><br>> > The last few lines on FGL002 inside *mini are (FGL001 is alway zero):<br>> ><br>> > :FGL002: 2.ATOM -
45.621114095 -45.621114095<br>> > 0.000000000 t<br>> > :FGL002: 2.ATOM -45.586465863 -45.586465863<br>> > 0.000000000 t<br>> > :FGL002: 2.ATOM -45.575859262 -45.575859262
<br>> > 0.000000000 t<br>> ><br>> > Then I removed case.tmpM and modified case.inM as<br>> ><br>> > NEW1 2.0 0.35 # PORT/NEWT; tolf, Initial Trust Radius<br>> > 0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess
<br>> > 1.0 1.0 0.0 1.0 #Atom 2 Generated by pairhess<br>> ><br>> > Then rerun min_lapw using w2web<br>> ><br>> > however, this time, in the first round, after 4 cycles I get it<br>> > crashed with NN -Error:
<br>> ><br>> > in cycle 4 ETEST: 0 CTEST: 0<br>> > LAPW0 END<br>> > LAPW1 END<br>> > LAPW2 END<br>> > CORE END<br>> > MIXER END<br>> > ec cc and fc_conv 1 1 1<br>
> ><br>> >> stop<br>> > NN - Error<br>> ><br>> > The version used: Wien2k_07, compiler ifort, mkl 9.1, in series mode<br>> ><br>> > Could you please help me? Thank you very much!!! If any more information
<br>> > needed, please let me know, thanks!<br>> ><br>> > --<br>> > Thanks and Best Wishes.<br>> ><br>> > Sincerely yours,<br>> > Bo Qiu<br>> ><br>> > <a href="http://web.ics.purdue.edu/~qiub/">
http://web.ics.purdue.edu/~qiub/</a> <<a href="http://web.ics.purdue.edu/%7Eqiub/">http://web.ics.purdue.edu/%7Eqiub/</a>><br>> > _______________________________________________<br>> > Wien mailing list<br>
> > <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> > <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
</a><br>> ><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br><br><br>--<br>Laurence Marks<br>Department of Materials Science and Engineering<br>MSE Rm 2036 Cook Hall<br>2220 N Campus Drive<br>Northwestern University
<br>Evanston, IL 60208, USA<br>Tel: (847) 491-3996 Fax: (847) 491-7820<br>email: L-marks at northwestern dot edu<br>Web: <a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br>Commission on Electron Diffraction of IUCR
<br><a href="http://www.numis.northwestern.edu/IUCR_CED">www.numis.northwestern.edu/IUCR_CED</a><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">
Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote></div><br><br clear="all">