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...") |
Shepplestone (talk | contribs) |
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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 the job with X times the number of processes. | Run the job with X times the number of processes. | ||
Revision as of 14:02, 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
Run the job with X times the number of processes.