TS search using the NEB Method

Description: the Nudged Elastic Band Method generates an energy profile along a reaction path, using equidistant IMAGES along the path. The input geometries of the IMAGES are interpolated between the geometries of the initial and the final states, e.g. using the script interpolatePOSCAR, which processes the con-catenated POSCAR files of the initial and the final state of the reaction (POSCAR_if). in the case of ammonia flipping the final state is a mirror of the initial state and need not be calculated explicitely. For each IMAGE, a separate sub-directory 00 ... (IMAGES+1) is needed, which contains all output of the respective IMAGE. The number of cores on which VASP is run has to be an integer multiple of the number of IMAGES.

INCAR

SYSTEM = Ammonia flipping
IMAGES = 6
SPRING = -5
IBRION = 2
NSW = 50
ALGO = N
POTIM = 1.0
EDIFF = 1e-6

KPOINTS

k-points
 0
G
 1 1 1

POSCAR_if

ammonia flipping
  1.00000000000000
    6.000000    0.000000    0.000000
    0.000000    7.000000    0.000000
    0.000000    0.000000    8.000000
    3     1
Direct
 0.636428  0.567457  0.5491645
 0.500000  0.364985  0.5491330
 0.363572  0.567457  0.5491645
 0.500000  0.500000  0.5000000
ammonia flipping
  1.00000000000000
    6.000000    0.000000    0.000000
    0.000000    7.000000    0.000000
    0.000000    0.000000    8.000000
    3     1
Direct
 0.636428  0.567457  0.4508355
 0.500000  0.364985  0.4508670
 0.363572  0.567457  0.4508355
 0.500000  0.500000  0.5000000

Used INCAR Tags

SYSTEM = Ammonia flipping IBRION = 44 EDIFF = 1e-6 EDIFFG = -0.01 NSW = 100

Download

ammonia_flipping.tgz, sub-folder NEB

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