what do I need to do before I run vasp_gibbs?

[likenihood]

Should I build supercell for unit cell before run SCF calculation or a relaxation?
can this code calculate the gibbs free energy for solid matter?

[ftherrien]

Hi @likenihood, you don't need to do any preprocessing before running VaspGibbs. You just need to start from a completed Vasp calculation.

It can't be used for solid state systems yet (involving phonons and the Murnaghan equation of state), but I may implement it if there is interest.

[SubhasmitaRay]

Hi, I want to install vasp_gibbs in the server. I am getting the error of distribution not found. What can be done in this case? I have a very large system and it is difficult to run in a normal computer. Kindly reply.

[ftherrien]

Hi @SubhasmitaRay, could you give me the exact error message you are getting and what you are doing to get it?

[SubhasmitaRay]

Hi Sir, I installed it properly in the server. I am trying to calculate the Gibbs free energy and delta G. Can you please tell me what formalism you use to calculate the Gibbs free energy. I just want to analyse the each parameters in the Vaspgibbs.md file and accordingly my results. Please share the pdf or something where you have explained the each parameters and physics behind the same. Kindly share. I want to study this properly to carry out my research work. Regards, Subhasmita Ray

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On Fri, Dec 2, 2022, 01:50 Félix Therrien ***@***.***> wrote: Hi @SubhasmitaRay <https://github.com/SubhasmitaRay>, could you give me the exact error message you are getting and what you are doing to get it? — Reply to this email directly, view it on GitHub <#5 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AYQGDWZWZZ6EVVD3EI2BKRTWLECA3ANCNFSM57GUWELA> . You are receiving this because you were mentioned.Message ID: ***@***.***>

[ftherrien]

Take a look at these online ressources. I followed the same formalism as them. I am working on documentation that will be available here soon.

[SubhasmitaRay]

Thanks, I'll check them out.

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On Mon, Dec 5, 2022, 22:09 Félix Therrien ***@***.***> wrote: Take a look at these online ressources <https://github.com/ftherrien/VaspGibbs#online-ressources>. I followed the same formalism as them. I am working on documentation that will be available here soon. — Reply to this email directly, view it on GitHub <#5 (reply in thread)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AYQGDW5DRC2LHKJEYEHGFUTWLYLEXANCNFSM57GUWELA> . You are receiving this because you were mentioned.Message ID: ***@***.***>