<p dir="ltr">Dear prof. Marks:<br>
Thanks for your hint. If one want to run scf after a previous scf cycle no matter finished or not, there is three options provided in w2web: save previous calculation and then start a new one; remove the files case.broyd and discard the results obtained before, -NI flag means not remove the broyd file and continue with the previous calculations, which I usually use during MBJ calculations; run anyway (only if you want to continue with the current scf cycle) also means continue the current iteration? I choose this option but the scf discard the previous iterations and start a totally new one. Additionally, the -5 and -2.scf also disappeared. All I have done is deleting the corresponding line of -5 and -2 volume change in optimize.job.<br>
After choosing the third option, I should not make any change?</p>
<p dir="ltr">2014-4-20 上午2:29于 "Laurence Marks" <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>>写道：<br>
><br>
> If you know how to edit the optimize.job script, just use the -NI option for your run???<br>
><br>
> On Apr 19, 2014 1:16 PM, "<a href="mailto:leithron@gmail.com">leithron@gmail.com</a>" <<a href="mailto:leithron@gmail.com">leithron@gmail.com</a>> wrote:<br>
>><br>
>> Dear users:<br>
>> I am doing an optimization with -5 -2 0 2 5 volume change. Now I have finished -5 -2 calculation and the 0 calculation have run 5 cycles, but the electric power will be cut in a few hours so I have to stop it by .stop. My question is can we continue with the scf from where it stoped(the fifth iteration of 0 volume change calculation) later or do we have to remove the files case.broyd and rerun the optimization of 0 2 5 volume change from beginning again.<br>
>><br>
>><br>
><br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
><br>
</p>