Problem for NEB when calculating the vibrational frequency
Posted: Wed Sep 29, 2010 3:57 am
Dear Sir,
After the CI-NEB convergence, the vibrational frequency for the TS is caclulated with only the adsorbates allowed vibrate. INCAR file :
SYSTEM= S hygrogenation on Pd
ENCUT=300
#ISMEAR=0
#SIGMA=0.1
NSW=60
IALGO=38
GGA=91
IBRION=5
POTIM = 0.02
NFREE = 2
#NPAR=1
ISIF=2
#RWIGS=0.5 0.628
#LORBIT=2
LWAVE=F
#LREAL=.FALSE.
I didn't got any imaginary frequency. I thought maybe the images used in CI-NEB is not enogh, so I increased the images and repeat CI-NEB calculation. However, after calculating the vibrational frequency of the subsequent sanddle point, I just got the same results. It does not work. Then, what are the possible reasons? and How to solve the problem? Please give me some suggestion, thank you very much!
After the CI-NEB convergence, the vibrational frequency for the TS is caclulated with only the adsorbates allowed vibrate. INCAR file :
SYSTEM= S hygrogenation on Pd
ENCUT=300
#ISMEAR=0
#SIGMA=0.1
NSW=60
IALGO=38
GGA=91
IBRION=5
POTIM = 0.02
NFREE = 2
#NPAR=1
ISIF=2
#RWIGS=0.5 0.628
#LORBIT=2
LWAVE=F
#LREAL=.FALSE.
I didn't got any imaginary frequency. I thought maybe the images used in CI-NEB is not enogh, so I increased the images and repeat CI-NEB calculation. However, after calculating the vibrational frequency of the subsequent sanddle point, I just got the same results. It does not work. Then, what are the possible reasons? and How to solve the problem? Please give me some suggestion, thank you very much!