Hi every one.
when i prepared my subdirectory, i must put the POSCARS and POTCARS of my intermedates images in their subdirectory?
2) How interpolate this Image and witch file i will obtain in the end of calcul?
Thank you.
NEB calculation
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rghomari
NEB calculation
Last edited by rghomari on Wed Aug 06, 2008 5:10 pm, edited 1 time in total.
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forsdan
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NEB calculation
As far as I see all your questions can be answered by looking in the manual:
http://cms.mpi.univie.ac.at/vasp/vasp/node150.html
So that is: POSCAR-files in the subdirectories and INCAR, POTCAR and KPOINTS in the starting directory. The intermediate POSCAR-files can be interpolated by a small script. Either you use the script on the ftp-server or write one by yourself. This earlier thread may also be helpful:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4558
Cheers
/Dan
<span class='smallblacktext'>[ Edited Wed Aug 06 2008, 07:55PM ]</span>
http://cms.mpi.univie.ac.at/vasp/vasp/node150.html
So that is: POSCAR-files in the subdirectories and INCAR, POTCAR and KPOINTS in the starting directory. The intermediate POSCAR-files can be interpolated by a small script. Either you use the script on the ftp-server or write one by yourself. This earlier thread may also be helpful:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.4558
Cheers
/Dan
<span class='smallblacktext'>[ Edited Wed Aug 06 2008, 07:55PM ]</span>
Last edited by forsdan on Wed Aug 06, 2008 5:50 pm, edited 1 time in total.