Dimer method to calculate saddle point
H diffusion in a frozen Ir lattice
Input files
atom.config
5
LATTICE
3.84347853 0.00000000 0.00000000
0.00000000 3.84347853 0.00000000
0.00000000 0.00000000 3.84347853
POSITION
77 0.12500000 0.12500000 0.12500000 0 0 0
77 0.12500937 0.63473653 0.63473930 1 1 1
77 0.63473766 0.12500788 0.63474031 1 1 1
77 0.63473926 0.63473848 0.12501068 1 1 1
1 0.47985749 0.47985229 0.47985339 1 1 1
DIMER_DIR_N
77 0.000000000000000 0.000000000000000 0.000000000000000 #element number, fractional coordinates of direction
77 -0.012059410733252 -0.012827111941020 -0.008025300664088
77 -0.013847872075022 -0.009967273033432 -0.007927057981427
77 -0.013434331335085 -0.012626295573776 -0.003144488942515
1 0.071022910801012 0.074799719412651 0.085081889050619
提示
DIMER_DIR_N: specifies the initial direction along the dimer.
etot.input
1 4
JOB = DIMER
IN.ATOM = atom.config
IN.PSP1 = Ir.SG15.PBE.UPF
IN.PSP2 = H.SG15.PBE.UPF
ECUT = 50
ECUT2 = 200
MP_N123 = 5 5 5 0 0 0 3
E_ERROR = 0.0
FERMIDE = 0.2