Relaxed geometry

Description: calculate the relaxed geometry of NH3: the total energy is the energy of the initial state of the flipping reaction

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• INCAR

SYSTEM = Ammonia flipping
IBRION = 2
NSW = 10
ALGO = N
POTIM = 0.5
EDIFF = 1e-6
EDIFFG = -0.01
NELMIN = 5

• KPOINTS

k-points
 0
G
 1 1 1

• POSCAR

ammonia flipping
  1.00000000000000
    6.000000    0.000000    0.000000
    0.000000    7.000000    0.000000
    0.000000    0.000000    8.000000
  H    N
  3    1
Selective dynamics
Direct
0.636429  0.567446  0.549205   T   T   T
0.500000  0.364896  0.549205   T   T   T
0.363571  0.567446  0.549205   T   T   T
0.500000  0.500000  0.500000   F   F   F

Download

ammonia_flipping.tgz, sub-folder scf

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