Thermochemistry from ASE for dynamic matrix calculations
Posted: Wed Feb 28, 2018 5:36 pm
Dear Prof. Henkelman and all,
I am using dymseldsp.pl to make the DISPLACECAR to perform the dynamic matrix calculations. After getting the vibrational frequencies, I would like to use the Thermochemistry module in ASE package (https://wiki.fysik.dtu.dk/ase/ase/therm ... istry.html) to calculate the thermodynamic properties of my system at different temperatures. Is this possible?
Could someone please help me in preparing a script to read the outcar files to calculate the thermodynamic quantities.
Thanks,
Mmg016
I am using dymseldsp.pl to make the DISPLACECAR to perform the dynamic matrix calculations. After getting the vibrational frequencies, I would like to use the Thermochemistry module in ASE package (https://wiki.fysik.dtu.dk/ase/ase/therm ... istry.html) to calculate the thermodynamic properties of my system at different temperatures. Is this possible?
Could someone please help me in preparing a script to read the outcar files to calculate the thermodynamic quantities.
Thanks,
Mmg016