[Wien] Power outage while doing the caculation

[Dr Qi Wen YAO]

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

**********************************************************