Difference between revisions of "How to calculate the NEB diffusion barrier"
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Shepplestone (talk | contribs) (Created page with "This is a rudimentary guide for NEB. Step 1: Generate start and end state POSCARS Step 2: Decide how many in between images you wish (X) Step 3: Copy into Directory '00' an...") |
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Step 5: In the incar we add the following block. | Step 5: In the incar we add the following block. | ||
IMAGES = X | IMAGES = X | ||
SPRING = -5 | SPRING = -5 | ||
IBRION = 2 | IBRION = 2 | ||
NSW = 50 | NSW = 50 | ||
ALGO = N | ALGO = N | ||
POTIM = 1.0 | POTIM = 1.0 | ||
EDIFF = 1e-6 | EDIFF = 1e-6 | ||
Run | Step 6: In the intermediate directories, create image structures with the moving ion equally spaced. | ||
Step 6A: This can be done using the interpolatePOSCAR python script available here [https://github.com/kyphd/interpolatePOSCAR|https://github.com/kyphd/interpolatePOSCAR] | |||
Step 7: Run vasp with X times the number of processors required to do the single scf. | |||
Latest revision as of 14:06, 3 November 2023
This is a rudimentary guide for NEB.
Step 1: Generate start and end state POSCARS
Step 2: Decide how many in between images you wish (X)
Step 3: Copy into Directory '00' and '0X' the start and end structures.
Step 4: In the base directory we place KPOINTS, POTCAR and INCAR
Step 5: In the incar we add the following block.
IMAGES = X
SPRING = -5
IBRION = 2
NSW = 50
ALGO = N
POTIM = 1.0
EDIFF = 1e-6
Step 6: In the intermediate directories, create image structures with the moving ion equally spaced. Step 6A: This can be done using the interpolatePOSCAR python script available here [1]
Step 7: Run vasp with X times the number of processors required to do the single scf.