The ABINIT Users Mailing List ( CLOSED )

[chaohao.mse@gmail.com]

Dear abiniters,

I am a new user of this code. Now I am a little confused about the unit 
conversion of the thermodynamic properties such as free energy, heat capacity 
from phonon calculation. I wonder if the following understanding is right.

As pointed out in the help file, "heat capacity C(J/(mol-c.K)) (A mol-c is 
the abbreviation of a mole-cell, that is, the number of Avogadro times the 
atoms in a unit cell) calinterested in the phonon calculation from this 
code", but generally the unit of C is J/(mol.K). For example, for a ABX3 
compound, if the unit cell contains 30 atoms (A:6, B:6, X:18), the calculated 
C (J/(mol-c.K) from this code must be divided by 30 in order to transfer to 
the general expression C (J/(mol.K). Is it right?

Best regards,
C. H. Hu