[Thermo_pw-forum] The free energy of the adsorbed molecule

[Andrea Dal Corso]

Are your frequencies all positive, or do you have several imaginary
frequencies. Thermo_pw does not work when the system has  
imaginary frequencies.


Andrea

On Wed, 2021-06-30 at 14:00 +0000, Yun Yang wrote:
> Dear thermo_pw user
> 
> I am try to calculate electrocatalytic reduction of carbon dioxide
> with thermos_pw.1.4.1, but when I calculate the free energy of the
> adsorbed molecule, the contribution of vibration entropy is nearly 10
> times larger than that calculated by other software and the Zero
> point vibration energy is similar. My calculation flow is first relax
> the intermediates with high convergence accuracy, than perform
> thermos_pw.x for calculate the free energy of adsorbed molecules with
> fixed the slab. My question is does thermos_pw support this and why
> does the calculation make such a big difference. Here are the
> ph_control and thermo_control:
> 
> &INPUTPH
>   tr2_ph=1.0d-16,
>   prefix='CoN4-CO',
>   fildyn='CoN4-CO.dyn',
>   ldisp=.TRUE.,
>   trans=.TRUE.,
>   nat_todo=2,
>   nq1=1,
>   nq2=1,
>   nq3=1,
> /
> 32 33
> 
> &INPUT_THERMO
>   what='scf_disp',
>   nq1_d=192,
>   nq2_d=192,
>   nq3_d=192,
>   ltherm_dos=.FALSE.,
>   ltherm_freq=.TRUE.
> /
> 
> Thank you very much in advance for your time
> 
> Sincerely yours
> 
> --
> Postgraduate Yun Yang
> School of Chemical Science and Technology
> Yunnan University
> 2 North Road of Green Lake, Kunming 650091, Yunnan, China
> Tel.:+86-871-65033723, Fax: +86-871-65033679, E-mail: 
> yy9702 at mail.ynu.edu.cn
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it