[Pw_forum] projected dos on local basis
Damien.Connetable at lpmcn.univ-lyon1.fr
Thu May 22 13:51:16 CEST 2003
I arrived to use the ``projefc.x'' program, however
I did not arrive to use the ``projected_dos'' program, because the
output format is not good. Then, I have tried to find in the different PWSCF versions the
good ``projefc.x'' which can generate the good output file, whithout results.
Could you specify to me the modifications ?
Thank you in advance for your kindness.
>Ok guy, I'm the writer of the routine.
>You need before to create the projections on the atomic orbitals via the
>I'assume you are aware of how to do this step.
>After you must check if your projwfc is the version modified by me that
>give TWO output files : the one you named in the input of projwfc.x and
>the same with ".raw" appended.
>Is the latter the one needed for the program projected_dos
>You must give a namelist like
>alpha=0.05 !the smearing of the DOS
>ef=5 ! to have the dos plot form -10:5 ev , efermi beeing the 0
>nstep=501 (default) number of interpolation steps.
>If you don't have the modified projwfc.x I will give you the (few) lines
>to be put in the source.
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