Page 1 of 1
Rerun NEB calculation
Posted: Tue Mar 27, 2012 3:43 pm
by Leny
Hello Vasp users,
Does any one know how to rerun NEB calculation ??
Rerun NEB calculation
Posted: Wed Mar 28, 2012 1:27 am
by kambiz
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
Rerun NEB calculation
Posted: Wed Mar 28, 2012 2:15 am
by Leny
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,
Rerun NEB calculation
Posted: Wed Mar 28, 2012 7:32 am
by kambiz
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
Rerun NEB calculation
Posted: Wed Mar 28, 2012 1:39 pm
by Leny
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,
Rerun NEB calculation
Posted: Thu Mar 29, 2012 9:36 am
by kambiz
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
Rerun NEB calculation
Posted: Fri Mar 30, 2012 3:21 am
by Leny
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.