When the phonon band structure and corresponding eigenvectors are known over the whole Brillouin Zone, thanks fo Fourier interpolation (see PhononBands), integrals can be performed, allowing to obtain a wealth of properties, like free energy, entropy, specific heat, as well as atomic temperature factors. For applications of this technique, see [Lee1995].
Moreover, knowing such information for different volumes allows one to compute the thermal expansion, see gruns_ddbs.
The input variables needed to perform the interpolation over the Brillouin Zone are described in PhononBands and are not listed again in the present topic.
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Compulsory input variables:
... thmflag@anaddb [THerMal FLAG]
Basic input variables:
... gruns_nddbs@anaddb [GRUNeiSen Number of DDB files]
... ntemper@anaddb [Number of TEMPERatures]
... temperinc@anaddb [TEMPERature INCrease]
... tempermin@anaddb [TEMPERature MINimum]
Useful input variables:
... gruns_ddbs@anaddb [GRUNeiSen DDBS]
... prtvol@anaddb [PRinT VOLume]
... thmtol@anaddb [THerModynamic TOLerance]
Input variables for experts:
... atftol@anaddb [ATomic Temperature Factor TOLerance]
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tests/v2/Input: t15.in
t16.in
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