UT theoretical chemistry code forum

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

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 ...

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...

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...

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...

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 ...