mirror of https://gitlab.com/QEF/q-e.git
63 lines
1.5 KiB
Plaintext
Executable File
63 lines
1.5 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='AlAs'
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# Mandatory parameters
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# Specify SystemName and Force Constants matrix
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Sysname='AlAs'
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FC_file='alas444.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 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=2
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atoms="Al As "
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mass="26.98 74.922 "
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delta_e=0.75
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# Edit 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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amass(2)=74.922,
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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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#
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# In most cases there is no need to edit files listed below, but if you like ...
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#
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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, and Low_Temp_step for Low Temperature 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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