The latest version 1.5.0 can not calculate the free energy of BUBBLE correction.

[AinDin64]

Dear colleagues:
Recently, I found that in version 1.5.0, the parameter FE_BUBBLE is unidentifiable when calculating anharmonic free energy, while version 1.3.0 can identify it. After adding BUBBLE = 2 in the &scph module of version 1.5, the calculated total free energy differs from that in version 1.3. So, how can we get the F_{vib} (Bubble correction) term in version 1.5?

[ttadano]

FE_BUBBLE is not officially supported, so it is not activated by default. If you want to use it, please edit anphon/parsephon.cpp and change

#ifdef _FE_BUBBLE
    input_list.push_back("FE_BUBBLE");
#endif 

to

    input_list.push_back("FE_BUBBLE");

and

#ifdef _FE_BUBBLE
        assign_val(calc_FE_bubble, "FE_BUBBLE", analysis_var_dict);
#endif

to

        assign_val(calc_FE_bubble, "FE_BUBBLE", analysis_var_dict);

and recompile the code.

[gangliu-github]

FE_BUBBLE is not officially supported, so it is not activated by default. If you want to use it, please edit anphon/parsephon.cpp and change

#ifdef _FE_BUBBLE
    input_list.push_back("FE_BUBBLE");
#endif 

to

    input_list.push_back("FE_BUBBLE");

and

#ifdef _FE_BUBBLE
        assign_val(calc_FE_bubble, "FE_BUBBLE", analysis_var_dict);
#endif

to

        assign_val(calc_FE_bubble, "FE_BUBBLE", analysis_var_dict);

and recompile the code.

Then how to carry out the calculation of bubble free energy? Add FE_BUBBLE = 1 in the &analysis field in the scph calculation?

[AinDin64]

Yes, for calculate the bubble free energy, you can add FE_BUBBLE = 1 in the &analysis.

[gangliu-github]

Have you performed the calculation of bubble free energy? I find it is very very slow.