mirror of https://gitlab.com/QEF/q-e.git
58 lines
1.4 KiB
Plaintext
Executable File
58 lines
1.4 KiB
Plaintext
Executable File
##############################################################################
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# Optional parameters, any information specific for the system studied
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#
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SysInfo='Al, Simple cubic'
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# Mandatory parameters
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# Specify SystemName and Force Constants matrix
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Sysname='Al4'
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FC_file='Al4.fc'
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#
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# Specify lattice type (used to create ttrinp file). It should be the same as in scf.in file
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# Specify atoms in the unit cell as they specified in scf.in file
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# Specify atomic masses for these atoms in the same order as atoms in scf.in
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# Specify the frequency step (delta_e) as well, but 0.75 is a good choice
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ibrav=1
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atoms="Al1 Al2 Al3 Al4 "
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mass="26.98 26.98 26.98 26.98 "
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delta_e=0.75
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# Edit and add ONLY amass parameters
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# Please do not change flfrq='frequency' line
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# leave asr (acoustic sum rule) and flfrc lines
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cat >matdyn.init <<EOF
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&input
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amass(1)=26.98,
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asr='crystal',
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flfrc='$FC_file',
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flfrq='frequency'
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/
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EOF
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# Temperature range for thermodynamic properties
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# T_start, T_end, T_step for QHA calculations
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cat > Temperature <<EOF
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5 500 5
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EOF
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# Debye Temperature calculations
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# Phonon DOS filename (total phonon DOS, not projected), leave it as PHDOS.out
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# accuracy (limited 1.d-5, more accuracy is not required )
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# Low_temp_start, Low_temp_end, Low_Temp_step for LT limit, up to 15-30K
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# Hihg temperature and T_step for HT limit
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cat >T_Debye.in <<EOF
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PHDOS.out
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0.0001
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3 15 3
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500 10
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EOF
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