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##############################################################################
# Optional parameters, any information specific for the system studied
#
SysInfo='AlAs'
# Mandatory parameters
# Specify SystemName and Force Constants matrix
Sysname='AlAs'
FC_file='alas444.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=2
atoms="Al As "
mass="26.98 74.922 "
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)=26.98,
amass(2)=74.922,
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
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