quantum-espresso

History

Mitsuaki Kawamura 06adcf8938 fermi_velocity.x and fermi_proj.x ignored outdir and prefix, that should be used to distinguish output files.		2023-10-21 00:26:08 +09:00
..
reference	Two problem (See below) related to the atomic-proj.xml were fixed (write_proj.f90).	2020-01-24 21:53:14 +09:00
README	Option "-in file" for fermi_proj.x and fermi_velocity.x was not working in	2017-11-10 15:05:24 +00:00
run_example	fermi_velocity.x and fermi_proj.x ignored outdir and prefix, that should be used to distinguish output files.	2023-10-21 00:26:08 +09:00

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