[Pw_forum] projected dos on local basis

[Damien Connetable]

   Thanks a lot, it works fine now
damien


>Il gio, 2003-05-22 alle 13:51, Damien Connetable ha scritto:
>  
>
>>    Hi,
>>
>>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.
>>Regards,
>>    
>>
>I will send you the whole projwave.f90  because there are modifications
>at least in two places.
>This file refers to the PW_112 version but I think it's rather simple to
>attach to other versions.
>Try before to make a diff to see wich places are different!!
>Ciao
>Francesco
> 
>  
>
>>Damien 
>>
>>    
>>
>>>Ok guy, I'm the writer of the routine.
>>>You need before to create the projections on the atomic orbitals via the
>>>projefc.x program.
>>>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
>>>&input
>>>filename="site/where/.rawfile/is"
>>>alpha=0.05 !the smearing of the DOS
>>>ei=10
>>>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.
>>>BestRegards
>>>Francesco
>>> 
>>>
>>>      
>>>
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>>
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