[Wien] Question on internal parameter optimization

[Laurence Marks]

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
> >
>
>
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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