[Pw_forum] restart a NEB calculation

[sbraccia carlo]

Dear Patricia,

to restart from a file generated by path_int.sh with a different number
of images you have only to modify the input file by setting the new
number of images. If you are using CI_scheme="manual" you have also to
change the climbing image. I also suggest you to change the prefix of
your job so that you don't use the old wfcs that correspond to totally
different images (this would slowdown the self-consistency).

Best,

carlo

Patricia Paredes wrote:
> I was wondering if I can save any computer time restarting instead of
> beginning again from scratch.
> Patricia
> A 03:06 PM 6/27/2005 -0400, ha escrito:
>>Hi Patricia,
>>
>>Is it essential that the job is a restart? If not I would suggest
>>starting from scratch, specifying the initial, final and any known
>>intermediate images.
>>
>>
>>Aaron
>>
>>
>> On Mon, 27 Jun 2005, Patricia Paredes wrote:
>>
>>> Hi, I´m doing a NEB calculation. I want to restart a job with a
>>> different number of images. I used the path_int.sh, from wich I got the
>>> new images (actually I took one of the intermediates images from a
>>> previous run as the first one)
>>>
>>> Then, i try to use the old input (the one with the fewer images),
>>> changing the number of CI and the name of the restart file, but I got an
>>> error
>>>
>>> Could anyone be so kind to explain me how to restart a neb
> calculation with a different number of images??
>>>
>>> Thanks!!
>>>
>>> Patricia.