[Wien] Question on internal parameter optimization

[Laurence Marks]

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
>
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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