mirror of https://gitlab.com/QEF/q-e.git
20 lines
671 B
Plaintext
20 lines
671 B
Plaintext
Illustrates the calulations needed to generate the interatomic force constants file
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by using the finite displacements method
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1) make a self-consistent calculation
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cd $espresso_dir/PHonon/FD/example/inputfiles
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$espresso_dir/bin/pw.x < si.scf.in > si.scf.out
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2) create finite displacements in a supercell
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$espresso_dir/bin/fd.x < fd.in > fd.out
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3) run all the finite displacements and extract the forces
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sh ../../run_fd
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4) generate the file "si_ifc.fc" of the interatomic force constants
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$espresso_dir/bin/fd_ifc.x < fd_ifc.in
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cat ./fd_files/header.txt > si_ifc.fc
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echo "F" >> si_ifc.fc
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cat ./silicon_ifc.fc >> si_ifc.fc
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