[Wien] Question on internal parameter optimization

[Jaccob Smith]

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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