Notes on Thermal Elasticity Program

Building the Input

Input for qha_input

Explaination of variables

Variable Meaning Usage notes
nv number of PVEs
nq number of $q$-vectors
np number of normal modes
nm number of formula units
na number of atoms

Extra notes

  • 3 Lines before reading nv, nq, np, nm, na
  • No empty line before and after weight

Input for elast.dat

Explaination of variables

Variable Meaning Usage notes
V_0 calibration volume used when fitting $P(V)$, added by my self
NforE number of volumes used when reading static $c_{ij}$
cellmass mass of unit cell used when calculating sound velocities

Parameters Specified in the Source Code thermo2.1.0.f

Explaination of variables

Variable Meaning Usage notes
mxdt dimension maximum of index for temperature nt < mxdt
mxdv dimension maximum of index for volume ntv < mxdv
mxdq dimension maximum of index for $q$-points nq < mxdq
mxdf dimension maximum of index for mode frequencies np < mxdf
  • Remember also to change mxdq1, mxdf1, mxdv1 in subroutine readenergy.