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["D. R. Hamann" <drhamann@mat-simresearch.com>]

Dear Joe,

Yes.  Thanks for pointing this out.  I should revise the tutorial 
accordingly.

Best regards,
Don Hamann

Josef Zwanziger wrote:
> Dear Colleagues,
>
> In the very useful part 6 of the elastic constants tutorial, where a metal is
> treated, it is pointed out that it is necessary to use tolwfr as the
> convergence parameter to ensure that the empty bands are also converged (as
> opposed to using tolvrs, for example). The suggested procedure is 1) GS run
> with tolvrs, followed by 2) non-self-consistent run with tolwfr, using the
> density from 1) as input, to generate highly converged wave functions. 
> However,
> the tutorial file uses iscf 5 throughout, thus, a self-consistent calculation
> is used also in the tolwfr part. So, what's the best approach? I'm assuming
> that the point of the initial tolvrs scf calculation is simply to speed the
> second, highly converged calculation, since the output of the first 
> calculation
> is not used anywhere else. Should the general approach actually be something
> like:
>
> 1) iscf 5, tolvrs 1.0D-18, prtden 1
>
> 2) iscf -2, tolwfr 1.0D-22, getden 1, prtwf 1
>
> 3) iscf 5, tolvrs 1.0D-12, rfphon 1, getwfk 2
>
> thanks for your help,
>
> Joe Zwanziger
>
>   

--
D. R. Hamann
Mat-Sim Research LLC    | Deptartment of Physics
P.O. Box 742            |  and Astronomy
Murray Hill, NJ 07974   | Rutgers University
phone: 908-370-8079     | 732-445-4381

email: drhamann@mat-simresearch.com