##############################################################################  
# Optional parameters, any information specific for the system studied 
# 
SysInfo='TiO2'

# Mandatory parameters
# Specify SystemName and Force Constants matrix

Sysname='Rutile'
FC_file='rut.fc'

#
# Specify lattice type (used to create ttrinp file). It should be the same as in scf.in file 
# Specify atoms in the unit cell as they specified in scf.in file
# Specify atomic masses for these atoms in the same order as in scf.in
# Specify the frequency step (delta_e) as well, but 0.75 is a good choice

ibrav=6
atoms="Ti1 Ti2 O1 O2 O3 O4 "
mass="47.867 47.867 15.9999 15.9999 15.9999  15.9999 "
delta_e=0.75

# Edit ONLY amass parameters
# Please do not change flfrq='frequency' line
# leave asr (acoustic sum rule) and flfrc lines

cat >matdyn.init <<EOF
&input
    amass(1)=47.867,
    amass(2)=15.999,
    asr='crystal',
    flfrc='$FC_file',
    flfrq='frequency'
/
EOF

#
# In most cases there is no need to edit files listed below, but if you like ...
#

# Temperature range for thermodynamic properties
# T_start, T_end, T_step for QHA calculations

cat > Temperature <<EOF
5 500 5
EOF

# Debye Temperature calculations
# Phonon DOS filename (total phonon DOS, not projected), leave it as PHDOS.out
# accuracy (limited 1.d-5, more accuracy is not required )
# Low_Temp_start, Low_Temp_end, and Low_Temp_step for Low Temperature  limit, up to 15-30K
# Hihg temperature and T_step for HT limit

cat >T_Debye.in <<EOF
PHDOS.out
0.0001
 3 15 3
 500 10
EOF