Dear QE users,
I use Ph.x to calculate the ZPE and frequency of adsorbed N2 molecules on
surface, except the gas the surface is fixed. But the results show that some
negative frequency in fixed atom, why?
The result and input file is shown below:
Mode symmetry, C_1 (1) point group:
freq ( 1 - 1) = -1221.6 [cm-1] --> A I+R
freq ( 2 - 2) = -972.9 [cm-1] --> A I+R
freq ( 3 - 3) = -772.4 [cm-1] --> A I+R
freq ( 4 - 4) = -636.6 [cm-1] --> A I+R
freq ( 5 - 5) = -466.0 [cm-1] --> A I+R
freq ( 6 - 6) = -266.5 [cm-1] --> A I+R
freq ( 7 - 7) = -167.5 [cm-1] --> A I+R
freq ( 8 - 8) = -93.4 [cm-1] --> A I+R
freq ( 9 - 9) = -54.9 [cm-1] --> A I+R
freq ( 10 - 10) = -49.0 [cm-1] --> A I+R
freq ( 11 - 11) = -32.7 [cm-1] --> A I+R
freq ( 12 - 12) = -25.1 [cm-1] --> A I+R
freq (196 -196) = 95.3 [cm-1] --> A I+R
freq (197 -197) = 453.7 [cm-1] --> A I+R
freq (198 -198) = 504.5 [cm-1] --> A I+R
freq (199 -199) = 605.5 [cm-1] --> A I+R
freq (200 -200) = 712.9 [cm-1] --> A I+R
freq (201 -201) = 1080.1 [cm-1] --> A I+R
freq (202 -202) = 1179.6 [cm-1] --> A I+R
freq (203 -203) = 1219.7 [cm-1] --> A I+R
freq (204 -204) = 1261.5 [cm-1] --> A I+R
freq (205 -205) = 1563.9 [cm-1] --> A I+R
freq (206 -206) = 3291.5 [cm-1] --> A I+R
freq (207 -207) = 3398.0 [cm-1] --> A I+R
&INPUTPH
prefix='n2',
tr2_ph = 1d-12,
ldisp = .true. ,
epsil=.false.,
trans=.true.,
nq1 = 1 ,
nq2 = 1 ,
nq3 = 1 ,
nat_todo = 2,
alpha_mix(1) = 0.07,
recover = .true. ,
/
66 67
Many thanks
CLarence
CIty University of Hong Kong
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
