about vibrational frequency
Posted: Tue May 11, 2010 12:55 am
Dear guys,
I have a question about the vibration frequency calculation. I use two methods to calculate vibrational frequency of a same system, but the results are different.
the system: O2---> 2O on Pd/Au(100) surface. At beginning, the saddle point of the reaction was searched by using dimer method, and then I calculated the vibrational frequencies of the saddle point by two methods ( relax two oxygen atoms, freeze the other atoms in both methods)
Method (Ⅰ)
INCAR file :
--------------------------------------------------
SYSTEM = O2 on Pd/Au (100)
ISTART = 0 ; ICHARG=2
ISMEAR = 2 ; SIGMA = 0.2
IALGO = 48 ;ENCUT=400
ALGO = V ; EDIFF = 1E-6
PREC=normal
dynamic:
NSW=100; POTIM = 0.024
IBRION = 5; NFREE = 2
LREAL = A
-------------------------------------------------
There are six frequencies in OUTCAR:
f( cm-1) 381.64, 362.41, 332.20, 318.03, 192.57, -278.35
there is only one imaginary frequency of the saddle point.
Method (Ⅱ):
1)Making DISPLACECAR : dymseldsp.pl (POSCAR1) (POSCAR2) (atom to include) displacement
atom to include=2, displacement =0.005
2)Doing dynamical matrix calculation based on information on website : http://theory.cm.utexas.edu/vtsttools/dynmat/
INCAR file:
-------------------------------------------------
system= O2-2O DM calculation
ISTART=0; ICHARG=2
ENCUT=400
ISMEAR=2; SIGMA=0.2
IBRION=3 ;POTIM=0
EDIFF=1E-7; NSW=7
LREAL=Auto; ICHAIN=1
PREC=normal
--------------------------------------------------
3)producing freq.dat : using dymmatrix.pl to produce freq.dat for saddle point
freq.dat:
270.335069 cm^{-1} ... 1
99.485934 cm^{-1} ... 1
147.534581 cm^{-1} ... 0
311.180434 cm^{-1} ... 0
366.284366 cm^{-1} ... 0
428.587689 cm^{-1} ... 0
The result of the two methods are different, there is only one imaginary frequency in methodⅠ , however, the number of imaginary frequency become 2 in method Ⅱ.
Why the results of two method are different? Which one is correct? Did I find the right saddle point? Please give me some suggestion, thank you in advance!
I have a question about the vibration frequency calculation. I use two methods to calculate vibrational frequency of a same system, but the results are different.
the system: O2---> 2O on Pd/Au(100) surface. At beginning, the saddle point of the reaction was searched by using dimer method, and then I calculated the vibrational frequencies of the saddle point by two methods ( relax two oxygen atoms, freeze the other atoms in both methods)
Method (Ⅰ)
INCAR file :
--------------------------------------------------
SYSTEM = O2 on Pd/Au (100)
ISTART = 0 ; ICHARG=2
ISMEAR = 2 ; SIGMA = 0.2
IALGO = 48 ;ENCUT=400
ALGO = V ; EDIFF = 1E-6
PREC=normal
dynamic:
NSW=100; POTIM = 0.024
IBRION = 5; NFREE = 2
LREAL = A
-------------------------------------------------
There are six frequencies in OUTCAR:
f( cm-1) 381.64, 362.41, 332.20, 318.03, 192.57, -278.35
there is only one imaginary frequency of the saddle point.
Method (Ⅱ):
1)Making DISPLACECAR : dymseldsp.pl (POSCAR1) (POSCAR2) (atom to include) displacement
atom to include=2, displacement =0.005
2)Doing dynamical matrix calculation based on information on website : http://theory.cm.utexas.edu/vtsttools/dynmat/
INCAR file:
-------------------------------------------------
system= O2-2O DM calculation
ISTART=0; ICHARG=2
ENCUT=400
ISMEAR=2; SIGMA=0.2
IBRION=3 ;POTIM=0
EDIFF=1E-7; NSW=7
LREAL=Auto; ICHAIN=1
PREC=normal
--------------------------------------------------
3)producing freq.dat : using dymmatrix.pl to produce freq.dat for saddle point
freq.dat:
270.335069 cm^{-1} ... 1
99.485934 cm^{-1} ... 1
147.534581 cm^{-1} ... 0
311.180434 cm^{-1} ... 0
366.284366 cm^{-1} ... 0
428.587689 cm^{-1} ... 0
The result of the two methods are different, there is only one imaginary frequency in methodⅠ , however, the number of imaginary frequency become 2 in method Ⅱ.
Why the results of two method are different? Which one is correct? Did I find the right saddle point? Please give me some suggestion, thank you in advance!