But in this case I don't actually have spin-polarization. Well, anyway, I will go and update this program (although I just downloaded the wien2k_07 within one month). Hope it works. Thanks again!<br><br>Yours,<br>Jaccob
<br><br><div><span class="gmail_quote">On 10/29/07, <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="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
I know that the original 7.3 clmaddsub on the web page did not work<br>correctly for spin-polarized cases and believe that Peter has<br>corrected this. Update just this program, you don't have to recompile<br>everything, and try again.
<br><br>On 10/29/07, Jaccob Smith <<a href="mailto:jaccobmj@gmail.com">jaccobmj@gmail.com</a>> wrote:<br>> Dear Laurence,<br>><br>> Thanks for the prompt reply! But I just tried with TiO2 case, and no such<br>
> error ever showed up, does that mean clmaddsub is still good?<br>><br>> Then I came back to bismuth with default PORT... as you can see... still<br>> those errors. BTW, the SCF cycles converged with energy difference less
<br>> than 0.00001 or so, with charge difference less than 0.0001 or so. and the<br>> forces are:<br>> :FGL001: 1.ATOM 10.607000000 10.607000000<br>> 10.607000000 total forces<br>> I think it is converged except for the force.
<br>><br>> Will the Bismuth belongs to R group be a possible cause of this problem?<br>> Because I noticed the struct file has been changed from hex to rhomb during<br>> initialization.<br>><br>> I appreciate your help!
<br>><br>> Yours,<br>> Jaccob<br>><br>><br>> On 10/29/07, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> wrote:<br>> > This has nothing to do with PORT, NEW1 or NEWT, it has everything to
<br>> > do with (as it says) the command clmaddsub failing. Make sure that you<br>> > have the current web version of clmaddsub and try again with the<br>> > default PORT. If it still dies at the end of the first cycle (which I
<br>> > presume converged to something reasonable) not sure what it is.<br>> ><br>> > On 10/29/07, Jaccob Smith <<a href="mailto:jaccobmj@gmail.com">jaccobmj@gmail.com</a>> wrote:<br>> > > Dear all,
<br>> > ><br>> > > I'm a new user of Wien2k, recently I'm interested in calculating R-3m<br>> space<br>> > > group mineral Bismuth. I downloaded the CIF files and went through both<br>
> the<br>> > > initialization and SCF cycles. After SCF cycles I proceeded to internal<br>> > > parameter optimization after the example TiO2 in the userguide. However<br>> I<br>> > > get errors below (after a cycle):
<br>> > ><br>> > > > stop<br>> > > >> (mini) arrived at end -> exit<br>> > > Fallback to compatibility mode with "old" save_lapw<br>> > > broyden files deleted, clm*, dmat*, vorb*, scf and struct files saved
<br>> under<br>> > > bismuth_1<br>> > ><br>> > > DSTART ENDS<br>> > > 0.852u 0.012s 0:01.23 69.9% 0+0k 0+0io 0pf+0w<br>> > > forrtl: severe (24): end-of-file during read, unit 13, file
<br>> > > /home/s010/jacob/bismuth/old_super.clmsum<br>> > > Image PC Routine Line Source<br>> > ><br>> > > clmaddsub 0809ABFB Unknown Unknown Unknown<br>> > > clmaddsub 0809A21B Unknown Unknown Unknown
<br>> > > clmaddsub 0806EB1A Unknown Unknown Unknown<br>> > > clmaddsub 0805003C Unknown Unknown Unknown<br>> > ><br>> > > clmaddsub 0804FCD7 Unknown Unknown Unknown<br>> > > clmaddsub 0805B5EF Unknown Unknown Unknown
<br>> > > clmaddsub 0804B570 Unknown Unknown Unknown<br>> > > clmaddsub 08049C81 Unknown Unknown Unknown<br>> > ><br>> > > libc.so.6 400C7EA8 Unknown Unknown Unknown<br>> > > clmaddsub 08049BC1 Unknown Unknown Unknown
<br>> > > 0.048u 0.020s 0:00.06 100.0% 0+0k 0+0io 0pf+0w<br>> > > error: command /home/s010/jacob/wien2k/clmaddsub<br>> > > clmaddsub.def failed<br>> > > clmextrapol_lapw has generated a new
bismuth.clmsum<br>> > > forrtl: severe (24): end-of-file during read, unit 8, file<br>> > > /home/s010/jacob/bismuth/bismuth.clmsum<br>> > > Image PC Routine Line Source<br>> > ><br>> > > lapw0 081026B7 Unknown Unknown Unknown
<br>> > > lapw0 08101CD7 Unknown Unknown Unknown<br>> > > lapw0 080C803E Unknown Unknown Unknown<br>> > > lapw0 080A3C04 Unknown Unknown Unknown<br>> > ><br>> > > lapw0 080A389F Unknown Unknown Unknown
<br>> > > lapw0 080B2837 Unknown Unknown Unknown<br>> > > lapw0 08063F62 Unknown Unknown Unknown<br>> > > lapw0 08049F21 Unknown Unknown Unknown<br>> > ><br>> > > libc.so.6 400C7EA8 Unknown Unknown Unknown
<br>> > > lapw0 08049E61 Unknown Unknown Unknown<br>> > ><br>> > > > stop error<br>> > > >>> (min) status after run_lapw -I -i 40 -fc<br>> > > 1.0 \: 9 -> exit<br>
> > > I didn't know what's wrong since no matter I change PORT to NEW1 or NEWT<br>> to<br>> > > do the minimization, I got exactly the same error and the calculations<br>> > > collapsed. Could you please help me with that? If more info needed,
<br>> please<br>> > > let me know, Thanks!<br>> > ><br>> > > BTW, I'm using Wien2k_07<br>> > ><br>> > > Yours,<br>> > > Jaccob<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>> ><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
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