[Wien] Power outage while doing the caculation

[David Tompsett]

Dear QiWen,

I recommend creating a file with:
touch .stop
This will halt the SCF process at the end of the next iteration. After that
do your power down. Then you can restart as normal from the charge density
produced by the last SCF cycle.

Best,
David.

On Fri, Jul 22, 2011 at 4:08 AM, Dr Qi Wen YAO <Yao.Qiwen at nims.go.jp> wrote:

> Dear Wien2k users,
>
> I apologies if this question has been asked and answered (but I could not
> find any thread in the archive): I am doing a supercell calculation, and
> after three weeks or so it has gone through 12 cycles, then something came
> up and I have to power off the pc.
>
> I have three questions please:
>
> 1. in an event like this, the calculation has not yet converged and I just
> did a shutdown on the machine without save_lapw (probably a dump thing to do
> but I wasn't sure if I could do a save_lapw while the calculation was still
> keep going and not converges was reached) - can I restart the calculation
> from the point where it was reached (I hope, at around cycle 10 or 9)? If
> yes how do I do it - should i just start w2web and go into the same session
> and starting the scf cycle again? Do I need to r
> emove any broyden file before the scf?
>
> 2. If a power outage was happened would it be the same as I would just
> shutdown the machine without doing any save_lapw?
>
> 3. Can I do a save_lapw in the middle of the calculation (while the
> converge is not yet reached)?
>
> Thank you very much for your time.
>
> Kind regards,
> Wen
>
> **********************************************************
>
> Dr QiWen YAO
>
> JSPS Fellow
> Multifunctional Materials Group
> Optical and Electronic Materials Unit
> Environment and Energy Materials Research Division
>
> National Institute for Materials Science
>
> 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan
> Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501
>
> **********************************************************
>
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