[Thermo_pw-forum] The vibrational entropy of the adsorbed molecule

[杨云]

Dear thermo_pw users




I am trying to calculate the vibrational entropy of a molecule adsorbed over a surface with thermo_pw.1.4.1 and QE 6.7. The therm.dat show taht at 298K the T*S is 2.632eV, but this is not consistent with the literature and is not reasonable，here are the ph_control and thermo_control.




 &INPUTPH
  tr2_ph=1.0d-16,
  prefix='NiN4-CO',
  fildyn='NiN4-CO.dyn',
  ldisp=.TRUE.,
  trans=.TRUE.,
  nat_todo=2,
  nq1=1,
  nq2=1, 
  nq3=1,
/
32 33





 &INPUT_THERMO
  what='scf_disp',
  ltherm_dos=.FALSE.,
  ltherm_freq=.TRUE.,
/




How do I get the right value, please help me.




Thank you very much in advance for your time.

Sincerely yours










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