[Wien] System Error at Phase 20

[SWG]

Dear Prof Blaha and Jalali,

Thank you for clarifying how to handle a subsequent run in calculating a new
k-mesh. It will certainly save me many useful hours in the SCF! 

I did not change the directory to  ./  and I do have permission to write to
the directory. Maybe it did not like it because I had "destroy" the scf
density by re-running dstart. Apparently this error is repeatable. In
previous calculations on a different specimen I had also attempted the same
err in re-running dstart in the same directory when changing kmesh values,
and had also obtained same error page.

Many thanks for your advise.

Regards,
 
Siew Wei GOH
School of Chemistry
University of New South Wales
Sydney NSW 2052, Australia
Tel: +61 (2) 9385 5519

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Wednesday, June 15, 2005 5:59 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] System Error at Phase 20

> After finishing with an XSPEC calculation, I went back to the
initialization
> stage and attempt to run another calculation with an increased k-mesh
value.

NEVER (almost never) run an initialization again. There is no need for this 
(unless you change the symmetry of your case, but this should be done in a
fresh directory anyway).

In your case, all you should do is run    x kgen
and then continue with another scf cycle (after "save_lapw" !!!!)
In this way you use the previous scf density (clmsum) and will need only
few iteration (3 ?) to reach scf again.
If you rerun dstart, you "destroy" the scf density and scf-convergence
will take many iterations again.  USELESS !!!   

> I did not start at the beginning of initialization but proceeded straight
to
> "x kgen" and follow by "dstart". All was going well until I attempt to
save
> the case.outputd during phase 20:


> 
>  
> 
> View case.outputd - when attempt to save, it gives error page: 
> 
> System Error
> 
> Couldn't write to /.
> 

Most likely you have change the directory to ./ ?

Otherwise I cannot imagine such an error.

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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