mirror of https://gitlab.com/QEF/q-e.git
63 lines
1.4 KiB
Plaintext
Executable File
63 lines
1.4 KiB
Plaintext
Executable File
##############################################################################
|
|
# Optional parameters, any information specific for the system studied
|
|
#
|
|
SysInfo='Silicon'
|
|
|
|
# Mandatory parameters
|
|
# Specify SystemName and Force Constants matrix
|
|
|
|
Sysname='Si'
|
|
FC_file='Si_444.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 file
|
|
# Specify the frequency step (delta_e) as well, but 0.75 is a good choice
|
|
|
|
ibrav=2
|
|
atoms="Si1 Si2 "
|
|
mass="28.01 28.01 "
|
|
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)=28.01,
|
|
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 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
|
|
|
|
|
|
|