mirror of https://gitlab.com/QEF/q-e.git
cd3e42a1a3
For fermi_proj.f90, unused variables are removed. Also, .frmsf files in the reference of the FermiSurfer example had incorrect Fermi velocity and reciprocal lattice vectors. 1, nspin=2 case When atomic-proj.xml was written, the outermost loop was k and the second outermost was spin. However, when it was read, the outermost loop was spin (the same as nks loop). This file is also used in molecularpdos.f90, therfore I modified as in this commit. 2, nspin=4 case For noncolinear case, read_atomic_proj routine raised 'mismatch' error because ns = 1 while ns_ = 4. |
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README
This example shows how to generate color ploted Fermi surfaces (the Fermi velocity and the orbital character) of MgB2. The calculation proceeds as follows (for the meaning of the cited input variables see the appropriate INPUT_* file) 1) Make a self-consistent calculation for MgB2. 2a) Run fermi_velocity.x in mgb2.save/ directry to generate vfermi.frmsf which is used to display Fermi surfaces with a color plot of the Fermi velocity 2b-1) Run projwfc.x to generate atomic-proj.xml file which contains projection of each Kohn-Sham orbitals to the atomic orbital. 2b-2) Run pfermi.x in mgb2.save/ directry to generate proj.frmsf which is used to display Fermi surfaces with a color plot of the orbital character. 3) Written files *.frmsf can be read by the FermiSurfer which is released in http://osdn.jp/projects/fermisurfer/. You can launch it as follows: $ fermisurfer vfermi.frmsf $ fermisurfer mg3s3p.frmsf $ fermisurfer b2s.frmsf $ fermisurfer b2pz.frmsf $ fermisurfer b2px.frmsf $ fermisurfer b2py.frmsf