I want to study the effect of external electric field on the diffusion process on the surface.
I plan to add normal electric field tags(EFIELD, LDIPOL,IDIPOL) in vasp into INCAR to calculate transition barrier under electric field.
Is it reasonable to do this?
thanks
Search found 6 matches
- Thu Feb 04, 2010 3:30 am
- Forum: VTSTTools
- Topic: NEB under electric field
- Replies: 1
- Views: 8419
- Thu Dec 17, 2009 9:06 pm
- Forum: VTSTTools
- Topic: Follow-up NEB questions: Job convergence and optimization
- Replies: 2
- Views: 11177
Re: Follow-up NEB questions: Job convergence and optimization
Hi, dano Thanks for your reply. I am using the following in the INCAR : 1 NELMIN=5 2 EDIFF=1E-5 # default is 0.0001, default EDIFFG is 10*EDIFF 3 NSW=1000 4 ISIF=1 #no cell shape and no cell volumn, no tensor calculation, just force 5 PREC=ACU 6 ISMEAR=0 7 SIGMA=0.002 8 ISPIN=2 9 IMAGES=5 10 SPRING ...
- Thu Dec 10, 2009 4:45 am
- Forum: VTSTTools
- Topic: Follow-up NEB questions: Job convergence and optimization
- Replies: 2
- Views: 11177
Follow-up NEB questions: Job convergence and optimization
Hi, graeme and dano . Thanks for your help for my previous questions. Now I have some additional questions as the calculations go on. Please bear me with since I put all relevant details i think useful below, so it is a bit lengthy. The situations are the following : My 1st run of calculation A stop...
- Sat Dec 05, 2009 4:38 pm
- Forum: VTSTTools
- Topic: Questions realted to NEB images and restart NEB calcualtion
- Replies: 2
- Views: 15497
Questions realted to NEB images and restart NEB calcualtion
Hi, NEB users, I am wondering the following questions related to NEB calculations and your comments are welcome: 1. To my understanding, for NEB calculation, once the image POSCARs are created, starting vasp to simultaneously optimize all the images. I am wondering if we start normal vasp relaxation...
- Fri Dec 04, 2009 8:00 pm
- Forum: VTSTTools
- Topic: problem related to the setup of images from nebmake.pl
- Replies: 3
- Views: 10907
Re: problem related to the setup of images from nebmake.pl
thanks for help dano. I am wondering is there anyway to check or enforce the one-by-one correspondence? I has a file in *.car format from Material studio and load it into molden and convert it into POSCAR. Because of the amount of the atoms, checking by eye does not be a good solution though i am ch...
- Fri Dec 04, 2009 3:43 am
- Forum: VTSTTools
- Topic: problem related to the setup of images from nebmake.pl
- Replies: 3
- Views: 10907
problem related to the setup of images from nebmake.pl
Hi, NEB users I have a problem related to the setup of images from nebmake.pl. I really need your help so I may write a bit more about the situation. thanks for your time :) The system i study has a substrate and hydrogen atom bonded to the substrate surface atom. i have the optimized geometries of ...