##############################################################################  
# Optional parameters, any information specific for the system studied 
# 
SysInfo='Al, Simple cubic'

# Mandatory parameters
# Specify SystemName and Force Constants matrix

Sysname='Al4'
FC_file='Al4.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 atoms in scf.in
# Specify the frequency step (delta_e) as well, but 0.75 is a good choice

ibrav=1
atoms="Al1 Al2  Al3 Al4 "
mass="26.98 26.98 26.98 26.98  "
delta_e=0.75

# Edit and add 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)=26.98,
    asr='crystal',
    flfrc='$FC_file',
    flfrq='frequency'
/
EOF

# 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, Low_Temp_step for LT 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



