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).
best wishes
Arles V.
IFLP - Argentine
Arles
2011-08-26
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).
best wishes
Arles V.
IFLP - Argentine
Anton F.
2011-08-28
Hi, Arles,
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.
Best wishes,
Anton F.
Jagdish Kumar
2012-10-15
Hi all,
What are the units of temperature in Heat capacity data…???
regards
jagdish
Jagdish Kumar
2012-10-15
Also what are units of Heat capacity.? Is it in Hartree/K per mole/gram/f.u.???
Markus
2012-10-15
Hi jagdish,
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.
Regards
Markus
Jagdish Kumar
2012-10-15
Thank you Markus…
Jagdish Kumar
2012-10-17
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)….
Thanks again….
Markus
2012-10-17
No, the electronic contribution is not there. This is the pure lattice contribution.