[Wien] Question on internal parameter optimization

Tue Oct 30 00:12:40 CET 2007

True. If the problem still exists you'll have to wait for Peter to
look at it, and I suggest that you send your case.struct (since I'm on
travel from tomorrow). From what I remember there is no reason why it
should not work for rhombohedral.....

On 10/29/07, Jaccob Smith <jaccobmj at gmail.com> wrote:
> 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!
>
>
> Yours,
> Jaccob
>
> On 10/29/07, Laurence Marks <L-marks at northwestern.edu> wrote:
> > I know that the original 7.3 clmaddsub on the web page did not work
> > correctly for spin-polarized cases and believe that Peter has
> > corrected this. Update just this program, you don't have to recompile
> > everything, and try again.
> >
> > On 10/29/07, Jaccob Smith <jaccobmj at gmail.com> wrote:
> > > Dear Laurence,
> > >
> > > Thanks for the prompt reply! But I just tried with TiO2 case, and no
> such
> > > error ever showed up, does that mean clmaddsub is still good?
> > >
> > > Then I came back to bismuth with default PORT... as you can see... still
> > > those errors. BTW, the SCF cycles converged with energy difference  less
> > > than  0.00001  or so, with charge difference less than 0.0001 or so. and
> the
> > > forces are:
> > > :FGL001:   1.ATOM                10.607000000    10.607000000
> > > 10.607000000 total forces
> > > I think it is converged except for the force.
> > >
> > > Will the Bismuth belongs to R group be a possible cause of this problem?
> > > Because I noticed the struct file has been changed from hex to rhomb
> during
> > > initialization.
> > >
> > > I appreciate your help!
> > >
> > > Yours,
> > >  Jaccob
> > >
> > >
> > > On 10/29/07, Laurence Marks <L-marks at northwestern.edu> wrote:
> > > > This has nothing to do with PORT, NEW1 or NEWT, it has everything to
> > > > do with (as it says) the command clmaddsub failing. Make sure that you
> > > > have the current web version of clmaddsub and try again with the
> > > > default PORT. If it still dies at the end of the first cycle (which I
> > > > presume converged to something reasonable) not sure what it is.
> > > >
> > > > On 10/29/07, Jaccob Smith <jaccobmj at gmail.com> wrote:
> > > > > Dear all,
> > > > >
> > > > > I'm a new user of Wien2k, recently I'm interested in calculating
> R-3m
> > > space
> > > > > group mineral Bismuth. I downloaded the CIF files and went through
> both
> > > the
> > > > > initialization and SCF cycles. After SCF cycles I proceeded to
> internal
> > > > > parameter optimization after the example TiO2 in the userguide.
> However
> > > I
> > > > > get errors below (after a cycle):
> > > > >
> > > > > > stop
> > > > > >> (mini) arrived at end -> exit
> > > > > Fallback to compatibility mode with "old" save_lapw
> > > > > broyden files deleted, clm*, dmat*, vorb*, scf and struct files
> saved
> > > under
> > > > > bismuth_1
> > > > >
> > > > > DSTART ENDS
> > > > > 0.852u 0.012s 0:01.23 69.9% 0+0k 0+0io 0pf+0w
> > > > > forrtl: severe (24): end-of-file during read, unit 13, file
> > > > > /home/s010/jacob/bismuth/old_super.clmsum
> > > > > Image PC Routine Line Source
> > > > >
> > > > > clmaddsub 0809ABFB Unknown Unknown Unknown
> > > > > clmaddsub 0809A21B Unknown Unknown Unknown
> > > > > clmaddsub 0806EB1A Unknown Unknown Unknown
> > > > > clmaddsub 0805003C Unknown Unknown Unknown
> > > > >
> > > > > clmaddsub 0804FCD7 Unknown Unknown Unknown
> > > > > clmaddsub 0805B5EF Unknown Unknown Unknown
> > > > > clmaddsub 0804B570 Unknown Unknown Unknown
> > > > > clmaddsub 08049C81 Unknown Unknown Unknown
> > > > >
> > > > > libc.so.6 400C7EA8 Unknown Unknown Unknown
> > > > > clmaddsub 08049BC1 Unknown Unknown Unknown
> > > > > 0.048u 0.020s 0:00.06 100.0% 0+0k 0+0io 0pf+0w
> > > > > error: command /home/s010/jacob/wien2k/clmaddsub
> > > > > clmaddsub.def failed
> > > > > clmextrapol_lapw has generated a new bismuth.clmsum
> > > > > forrtl: severe (24): end-of-file during read, unit 8, file
> > > > > /home/s010/jacob/bismuth/bismuth.clmsum
> > > > > Image PC Routine Line Source
> > > > >
> > > > > lapw0 081026B7 Unknown Unknown Unknown
> > > > > lapw0 08101CD7 Unknown Unknown Unknown
> > > > > lapw0 080C803E Unknown Unknown Unknown
> > > > > lapw0 080A3C04 Unknown Unknown Unknown
> > > > >
> > > > > lapw0 080A389F Unknown Unknown Unknown
> > > > > lapw0 080B2837 Unknown Unknown Unknown
> > > > > lapw0 08063F62 Unknown Unknown Unknown
> > > > > lapw0 08049F21 Unknown Unknown Unknown
> > > > >
> > > > > libc.so.6 400C7EA8 Unknown Unknown Unknown
> > > > > lapw0 08049E61 Unknown Unknown Unknown
> > > > >
> > > > > > stop error
> > > > > >>> (min) status after run_lapw -I -i 40 -fc
> > > > > 1.0 \: 9 -> exit
> > > > > I didn't know what's wrong since no matter I change PORT to NEW1 or
> NEWT
> > > to
> > > > > do the minimization, I got exactly the same error and the
> calculations
> > > > > collapsed. Could you please help me with that? If more info needed,
> > > please
> > > > > let me know, Thanks!
> > > > >
> > > > > BTW, I'm using Wien2k_07
> > > > >
> > > > > Yours,
> > > > > Jaccob
> > > > >
> > > > > _______________________________________________
> > > > > Wien mailing list
> > > > > Wien at zeus.theochem.tuwien.ac.at
> > > > >
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > > >
> > > > >
> > > >
> > > >
> > > > --
> > > > Laurence Marks
> > > > Department of Materials Science and Engineering
> > > > MSE Rm 2036 Cook Hall
> > > > 2220 N Campus Drive
> > > > Northwestern University
> > > > Evanston, IL 60208, USA
> > > > Tel: (847) 491-3996 Fax: (847) 491-7820
> > > > email: L-marks at northwestern dot edu
> > > > Web: www.numis.northwestern.edu
> > > > Commission on Electron Diffraction of IUCR
> > > > www.numis.northwestern.edu/IUCR_CED
> > > > _______________________________________________
> > > > Wien mailing list
> > > > Wien at zeus.theochem.tuwien.ac.at
> > > >
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > >
> > >
> > >
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > >
> > >
> >
> >
> > --
> > Laurence Marks
> > Department of Materials Science and Engineering
> > MSE Rm 2036 Cook Hall
> > 2220 N Campus Drive
> > Northwestern University
> > Evanston, IL 60208, USA
> > Tel: (847) 491-3996 Fax: (847) 491-7820
> > email: L-marks at northwestern dot edu
> > Web: www.numis.northwestern.edu
> > Commission on Electron Diffraction of IUCR
> > www.numis.northwestern.edu/IUCR_CED
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
>
> _______________________________________________
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> Wien at zeus.theochem.tuwien.ac.at
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>
>

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED