How can I restart a dimer rum?
Posted: Wed Oct 12, 2011 1:42 pm
>cp CONTCAR POSCAR
>cp NEWMODECAR MODECAR ?
My dimer run had been converged to 0.03 eV/Angstrom and there were three imaginary frequencyies f/i: 80 cm-1, 118 cm-1 and 256 cm-1. The displacements for 256 cm-1 is in the direction of NEB reaction chain to form product configuration.
Main tags for frequency analysis in INCAR:
EDIFF = 1E-4
IBRION = 5
NFREE = 2
POTIM = 0.01
NSW = 1
Must I run the dimer calculation to much more accurate force ? For a slab with 83 atoms, What is the suggested EDIFFG?
Any suggests are appreciated.
>cp NEWMODECAR MODECAR ?
My dimer run had been converged to 0.03 eV/Angstrom and there were three imaginary frequencyies f/i: 80 cm-1, 118 cm-1 and 256 cm-1. The displacements for 256 cm-1 is in the direction of NEB reaction chain to form product configuration.
Main tags for frequency analysis in INCAR:
EDIFF = 1E-4
IBRION = 5
NFREE = 2
POTIM = 0.01
NSW = 1
Must I run the dimer calculation to much more accurate force ? For a slab with 83 atoms, What is the suggested EDIFFG?
Any suggests are appreciated.