tetrahedron table  [SOLVED]

Total energy, DFT+U, BigDFT,...

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tetrahedron table

Postby ryne60 » Mon Mar 25, 2019 10:40 am

Hi all,

according to the manual prtdos is used to calculate DOS with the tetrahedron method. Is there a way to see the tetrahedron table used in the aforementioned calculation? In other words, does ABINIT output this table in some output file?

Thanks!
ryne60
 
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Re: tetrahedron table  [SOLVED]

Postby mverstra » Tue Mar 26, 2019 6:44 pm

Hello,

short answer, no, this is not output. If you are feeling courageous, you can check the routines called *tetra* and hack them to print out the tables you want.

prtdos gives you the choice of gaussian or tetrahedron, btw
Matthieu Verstraete
University of Liege, Belgium
mverstra
 
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Re: tetrahedron table

Postby ryne60 » Wed Mar 27, 2019 10:35 am

Hi Matthieu,

thanks for the answer!

Yeah, I know that prtdos has the gaussian option too, but I need the tetrahedron table for post-processing calculations.

If I may give a feedback for a future version of ABINIT; Could the table be output too in some file (by some variable or by default)? Thanks!
ryne60
 
Posts: 18
Joined: Thu Dec 06, 2018 9:57 am


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