Rerun NEB calculation

Message

Leny · #1 Post by **Leny** » Tue Mar 27, 2012 3:43 pm

Hello Vasp users,
Does any one know how to rerun NEB calculation ??

kambiz · #2 Post by **kambiz** » Wed Mar 28, 2012 1:27 am

Hi,
It s the same as when you want to re-run the optimization.
Set the INCAR in order that it reads the WAVECARs and copy the CONTCARs to POSCARs.

Cheers

Leny · #3 Post by **Leny** » Wed Mar 28, 2012 2:15 am

Hi,
Do I need to copy the CONTCARs for all the images in new folders ?? or using the same folders after using vfin.pl in the result folder?
I appreciate any further explanation.

Cheers,

kambiz · #4 Post by **kambiz** » Wed Mar 28, 2012 7:32 am

Hi,

I still dont get the question.
Do you want to start a NEB calculation from scratch, between two optimized point?
Or
you ran a NEB before, and now you want to re-run it again (i.e. for increasing the accuracy)?

cheers

Leny · #5 Post by **Leny** » Wed Mar 28, 2012 1:39 pm

Hi,
In fact I want both of them because I have few sorts of calculations.
I ran a NEB before and now I want to re-run it with higher accuracy, do you know how it is possible to do that?
Another thing I have to do is, I ran a neb and now I want to rerun it again between two optimized points keeping the images between them and adding one image equally in between every two images. is there any way to make it??

Cheers,

kambiz · #6 Post by **kambiz** » Thu Mar 29, 2012 9:36 am

If you have the WAVECARs and CONTCARs of all images, just keep them in their specified folders and set the INCAR in order to read the wavefunctions (i.e. ISTART = 1 ICHARG = 0) and re-run your calculations.

You also can use the CONTCARs of previous run, and add another image between your desired CONTCARs. I m not sure whether in this case you can read the wavefunctions or not, because there s a missing WAVECAR for the new image.

Cheers

Leny · #7 Post by **Leny** » Fri Mar 30, 2012 3:21 am

Hi Kambiz,
After my neb calculation was finished I ran vfin.pl and then nebresult.pl then the WAVECAR files are zipped in the image?s folders , I unzipped them and unzipped the OUTCARS in initial and final files and put these two parameters as you said and ran it. But for my late calculation I did not use the vfin.pl just used nebresult then I did not have to make all this job to unzip files and re-run it .

I added an image between every two Images with previouse CONTCARS and used this script posinterp.pl for equivalent distance between them.