mirror of https://gitlab.com/QEF/q-e.git
125 lines
2.1 KiB
Plaintext
Executable File
125 lines
2.1 KiB
Plaintext
Executable File
############################################################################
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# Below run commands
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# Generate q-points
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$QHA_DIR/bin/tetra.x
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cp matdyn.init matdyn.init.tmp
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cat kpts_out >> matdyn.init.tmp
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echo EOF >>matdyn.init.tmp
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mv matdyn.init.tmp matdyn.in
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echo ' Recalculating omega(q) from C(R)'
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$BIN_DIR/matdyn.x < matdyn.in > matdyn.out
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nmodes=`head -1 frequency | cut -c 13-16 `
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nkpt=`head -1 frequency | cut -c 23-26 `
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natoms=`echo "scale=0; $nmodes/3" | bc -l`
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#
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cat >phdos1.in <<EOF
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$nkpt $nmodes
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$atoms
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EOF
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# Calculate partial phonon DOS
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$QHA_DIR/bin/Partial_phonon_DOS.x < phdos1.in
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#rm -f phdos1.in
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cat >phdos.in <<EOF
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$delta_e
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$atoms
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EOF
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# Calculate total phonon DOS and atom projected phonon DOS
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$QHA_DIR/bin/phonon_dos.x <frequency
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#rm -f phdos.in
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# Remove NaN from all phonon DOS files
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cat >name <<EOF
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PHDOS.out
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EOF
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cp PHDOS.out PHDOS.out.copy
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$QHA_DIR/bin/Ghost_DOS.x <name >out
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mv out PHDOS.out
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#rm -f name
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# Atomic related properties
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cat >atom_info <<EOF
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$natoms
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$atoms
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$mass
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EOF
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for Atom in $atoms
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do
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cat > atom_name <<EOF
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$Atom
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EOF
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$QHA_DIR/bin/atom_info.x < atom_info > atom_mass
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cat >name <<EOF
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projected_DOS.$Atom
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EOF
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$QHA_DIR/bin/Ghost_DOS.x <name >out
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mv out projected_DOS.$Atom
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cp projected_DOS.$Atom projected.DOS
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echo "# $Sysname $Atom $SysInfo" >>Thermodynamics.$Atom
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$QHA_DIR/bin/Atom_projected_properties.x >>Thermodynamics.$Atom
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#
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# Mean Square Displacement calculations for each atoms
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cat name Temperature atom_mass > displacement.in
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$QHA_DIR/bin/Mean_square_displacement.x < displacement.in
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mv Displacements Displacements.$Atom
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done
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# Debye Temperature calculations
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$QHA_DIR/bin/Debye.x >> Theta_D
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#rm -f T_Debey.in
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# Finally, thermodynamic properties
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#
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# Parameters required for QHA calculations
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# Total Phonon DOS file
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# output file for C_V, S, Internal energy
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#
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cat >fqha.in <<EOF
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PHDOS.out
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$Sysname.QHA.out
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EOF
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cat Temperature >> fqha.in
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$QHA_DIR/bin/F_QHA.x <fqha.in
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#rm -f fqha.in
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echo 'Phonon DOS and Quasiharmonic calculations have finished.'
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echo 'Now you can analyse these data using Gnuplot or xmgrace'
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echo 'Enjoy!'
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