NEB trajectory request
Dear Nick,
Could you please guide me to have following items by flos NEB. I am not familiar with LUA language.
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1- I need "movie file" for each NEB step. Its name should be "NEB.nnn.xyz" which "nnn" is its neb step. Its structure should be:
N
Energy: A1
SYMB X Y Z
.
.
.
N
Energy: A2
SYMB X Y Z
.
.
.
which N is total number of atoms, A1 is the energy of first image, A2 is energy of the second image, ..., SYMB is chemical sysmble of atoms with X Y Z the coordination of that atom.
This file could be readily read by jmol. This is urgently needed.
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2- a summary file named as NEB.MAXF which has following information:
#iteration number maximum force barrier energy
1 M1 B1
2 M2 B2
3 M3 B3
.
.
.
.
which M1 is the maximum force for neb step 1, M2 is for neb step 2, M3 is for neb step3 ,...
B1 is barrier for step 1, B2 is barrier for step 2, ...
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3- How could we quench the force and coordination details in neb flos?We need not all details about force components and DR.
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4- How could we have neb input data in fdf file? For example, spring constant, delta t, total time, criteria for climbing, on/off climbing, ....
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Thank you
Reza
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