<div>Thanks so much! I'll try doing that!!!</div>
<div> </div>
<div>Best Wishes,</div>
<div>Sincerely yours,</div>
<div> </div>
<div>Bo Qiu<br><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">Ignore the warning. It is better to use setrmt to adjust the RMT's for<br>you until you are more familiar with how the code works.
<br><br>On 10/14/07, Bo Qiu <<a href="mailto:200210qb@gmail.com">200210qb@gmail.com</a>> wrote:<br>> Thanks very much for your reply!<br>><br>> The structure file I'm using is exactly the same as that one in the
<br>> userguide:<br>><br>> TiO2:<br>> Lattice :<br>> Spacegroup : 136_P42/mnm_<br>><br>> Splitting of equivalent positions not available.<br>> To split you must select a lattice type <--why? I thought the
<br>> equivalent ones have already been splitted.<br>><br>> Lattice constant:<br>> a 8.682 bohr, b 8.682 bohr, c 8.682 bohr<br>> alpha = beta = gamma = 90 degree<br>><br>> Atom one : Ti Z=22 RMT =
2.00<br>> Pos 1: x= 0 y= 0 z=0<br>> Pos 2: x=0.5 y=0.5 z=0.5<br>><br>> Atom two : O Z=8.0 RMT=1.6<br>> Pos 1: x=0.3 y=0.3 z=0<br>> Pos 2: x=0.7 y=0.7 z=0<br>
> Pos 3: x=0.2 y=0.8 z=0.5<br>> Pos 4: x=0.8 y=0.2 z=0.5<br>><br>> After I saved the structure, I didn't press<br>> "set automatically RMT and continue editing" because I want to follow the
<br>> RMT value in the userguide. Then I cleaned up and initialize the calculation<br>> and so on... that's what I have done.<br>><br>> I followed your suggestions and reduced the RMT : Ti : from 2.0-->
1.8<br>> O: from 1.6--> 1.5, however, when I initialize the calculation and right<br>> after the "x lstart" step, there is a warning saying:<br>><br>> WARNING !!!! For good atomic total energies you
<br>> Check try.outputst for which atom/states the core-leakage occurs and rerun<br>> lstart with lower core-seperation energy (or increase RMT)<br>><br>> Should I increase the RMT again? Thanks a lot again!!!
<br>><br>> Best Wishes!<br>> Sincerely yours,<br>><br>> Bo Qiu<br>><br>><br>> On 10/14/07, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>> > 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<br>> 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<br>> way<br>> > > > out for several days and I'm really in despair. I sincerely request
<br>> 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
<br>> to<br>> > > > optimize its atomic positions using min_lapw. Firstly I tried to<br>> follow<br>> > > > the<br>> > > > userguide in ch 10.3 exactly using w2web, and run scf first. As
<br>> 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<br>> 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<br>> 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><br>> <<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>> > > ><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>> ><br>><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>--<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"><br>-- <br>Thanks and Best Wishes.<br><br>Sincerely yours,<br>Bo Qiu<br><a href="http://web.ics.purdue.edu/~qiub/">http://web.ics.purdue.edu/~qiub/
</a>