[Wien] Power outage while doing the caculation
Dr Qi Wen YAO
Yao.Qiwen at nims.go.jp
Fri Jul 22 05:08:30 CEST 2011
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
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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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