[Thermo_pw-forum] [SUSPECT ATTACHMENT REMOVED] thermo_pw ..what='mur_lc_t'

[Andrea Dal Corso]

I would try to reduce the range of lattice constants used by
the code, since at large lattice constants your system becomes
unstable. Please check what='mur_lc' to see how to control
the range of lattice constants.

Andrea
Quoting physic s <mfphysics at hotmail.com>:

> Hello everyone
> I want to thanks Mr. Andrea Dal Corso and others for their effort in  
> developing thermo_pw package.
> I want to calculate mode Gruneisen versus temperature for Cs2TiI6  
> cubic perovskite structure with (Fm3m-225) the file i attached.
> After several running of this code, code return errors that may  
> arise from negative phonon frequency.
> It is worth mentioning that structure has been vc-relaxed and is  
> stable at 0 K, due to the lack of negative frequency mode that i  
> calculated from Phonopy and other articles implying that this  
> structure is stable at 0 K.
> Please help me to calculate mode Gruneisen and heat capacity versus  
> temperature for this structure file.
> I have attached input, phonon dispersion 'ps' file and some of  
> output obtained from thermo_pw.
> another problem, is that can you reply your answer to this e-mail  
> address, because i can't subscribe to thermo_pw user mail.