Hi elk user's, i would like know what is the unit of the frequencies in PHDISP.OUT file (cm-1 or THz or what's..?) and which is the file where elk save the DOS phonon (i use task 210).
IFLP - Argentine
The units are Hartrees so to get THz you can convert it first to eV and then divide it by Plank constant to obtain Hz. You will get a conversion factor of about 6,576*10^3 from Ha to THz.
What are the units of temperature in Heat capacity data…???
Also what are units of Heat capacity.? Is it in Hartree/K per mole/gram/f.u.???
the temperature is in Kelvin. The heat capacity is in Hartree per Kelvin. The normalization is the unit cell, that you have used in your calculation.
Thank you Markus…
One more query…
Do this heat capacity include electronic specific heat part (Sommerfeld contribution=Gamma*T)..?
If yes is Gamma one taken using band structure N(E_F) or using corresponding re-normalized value (1+lambda)….
No, the electronic contribution is not there. This is the pure lattice contribution.