Input variable 
Meaning 
Variable type 
Default 
NTYPES 
Number of atomic types 
Integer 
No default 
MASS 
Mass of atoms 
Real*NTYPES 
1.0 
LSUPER 
Generate supercell 
Logical 
.T. 
NDIM 
Supercell dimensions 
Integer*3 
(1,1,1) 
LFREE 
Thermodynamic properties 
Logical 
.F. 
TEMPERATURE 
Temperature 
Real 
No default 
PTEMP 
Temperature increment, number of increments 
Real*2 
(0.0, 1.0) 
LFORCEOUT 
Writes force constant matrix file 
Logical 
.F. 
LSYMM 
Symmetrises force constant matrix 
Logical 
.T. 
SYMPREC 
Precision threshold 
Real 
1d5 
DXSTART 
Initial displacement 
Real*3 
(1.0, 0.0, 0.0) 
DISP 
One over size of displacement (in Å) 
Integer 
25 (0.04 Å) 
LCENTRAL 
For central differences 
Logical 
.F. (Forward differences) 
QA, QB, QC 
Number of divisions for qpoints grid 
Integers 
No defaults 
LGAMMA 
qpoints grid through 
Logical 
.F. 
DOSIN, DOSEND, 



DOSSTEP 
Density of states parameters 
Reals 
0.0, 25.0, 0.1 (THz) 
DOSSMEAR 
Width of Gaussian convoluted with DOS 
Real 
0.02 (THz) 
USETHIS 
Partial density of states 
Logic*NTYPES 
.T. (total DOS) 
ND 
Number of qpoints in dispersion segments 
Integer 
0 
QI, QF 
Initial and final points for dispersion segments 
Real*3 
(0.0,0.0.0.0), (0.0,0.0,0.0) 
LRECIP 
qpoints in reciprocal lattice coordinates 
Logical 
.T. 
NTI 
Imposes translational invariance 
Integer 
1 (no TI imposed) 
IPRINT 
Controls verbosity of output 
Integer 
0 (little output) 
LEIGEN 
Graphical representation of vibrations 
Logical 
.F. (no graphics) 
NAME? 
Name of atoms in the primitive cell 
Character*NTYPES 
H 
EIGSIZE 
Amplitude of vibrations 
Real 
1.0 
NCYCLESEIG 
Number of vibration cycles 
Integer 
2 