mirror of https://gitlab.com/QEF/q-e.git
29 lines
1.0 KiB
Plaintext
29 lines
1.0 KiB
Plaintext
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This example shows how to generate color ploted Fermi surfaces
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(the Fermi velocity and the orbital character) of MgB2.
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The calculation proceeds as follows (for the meaning of the cited input
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variables see the appropriate INPUT_* file)
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1) Make a self-consistent calculation for MgB2.
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2a) Run fermi_velocity.x in mgb2.save/ directry to generate vfermi.frmsf
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which is used to display Fermi surfaces with a color plot of the Fermi velocity
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2b-1) Run projwfc.x to generate atomic-proj.xml file
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which contains projection of each Kohn-Sham orbitals to the atomic orbital.
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2b-2) Run pfermi.x in mgb2.save/ directry to generate proj.frmsf
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which is used to display Fermi surfaces with a color plot of the orbital character.
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3) Written files *.frmsf can be read by the FermiSurfer which is released in
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http://osdn.jp/projects/fermisurfer/. You can launch it as follows:
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$ fermisurfer vfermi.frmsf
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$ fermisurfer mg3s3p.frmsf
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$ fermisurfer b2s.frmsf
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$ fermisurfer b2pz.frmsf
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$ fermisurfer b2px.frmsf
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$ fermisurfer b2py.frmsf
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