[Wien] Stop and restart

[eagle ying]

Dear prof. Marks:
          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.
After choosing the third option, I should not make any change?

2014-4-20 上午2:29于 "Laurence Marks" <L-marks at northwestern.edu>写道：
>
> If you know how to edit the optimize.job script, just use the -NI option
for your run???
>
> On Apr 19, 2014 1:16 PM, "leithron at gmail.com" <leithron at gmail.com> wrote:
>>
>> Dear users:
>>     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.
>>
>>
>
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