I now describe one of the three examples distributed with the program.
This is located in the subdirectory ``examples/Al''. The example is Al
in the FCC structure. The POSCAR contains already a
super-cell (64 atoms), and the file FORCES has been already
constructed using forces calculated with a density functional theory
code. The INPHON file is set to calculate phonon density of states and
thermodynamic properties in the range of temperature
1000 - 1890 K. Running PHON with this INPHON file will produce
the files DOS, DOS.meV and DOS.cm, containing the density of states in
units of number of frequencies/THz, or number of frequencies/meV or
number of frequencies/cm
respectively, and the file THERMO which
contains the internal energy, the free energy, the free energy in the
classical limit, the entropy and the constant volume specific
heat. The following are the first lines of the file THERMO:
# T(K) E(eV/cell) F(eV/cell) Fc(eV/cell) S(kB/cell) Cv(kB/cell)
1000.00 0.26047710 -0.33379199 -0.33477073 6.89616445 2.97739731
1010.00 0.26304303 -0.33974746 -0.34071653 6.92579274 2.97784007
1020.00 0.26560934 -0.34572835 -0.34668793 6.95513343 2.97826997
1030.00 0.26817601 -0.35173440 -0.35268468 6.98419200 2.97868750
1040.00 0.27074303 -0.35776537 -0.35870653 7.01297378 2.97909314
..........................................................................
Now set LFREE=.F. in the INPHON file and run the code again. The
files FREQ and FREQ.cm will appear, which contain the phonon
frequencies along three special directions in the Brillouin zone. The
file FREQ contains the frequencies in units of THz and FREQ.cm in
units of cm. The following are the first lines of
the file FREQ:
0.00000000 -0.00000 -0.00000 -0.00000
0.01428499 0.11682 0.12905 0.22737
0.02856997 0.23376 0.25796 0.45456
0.04285496 0.35096 0.38659 0.68141
0.05713994 0.46853 0.51481 0.90775
.................................................