[Wien] more accurate total energy

[georg at chem.au.dk]

Just a comment concerning the eigenvalues. It is the sum (:SUM) of the
eigenvalues that is used to calculate the total energy. This is calculated from
the values in the energy files which are written in full machine precision.



Quoting Veerle Vanhoof <Veerle.Vanhoof at fys.kuleuven.ac.be>:

> Dear Wien2k user,
> 
> At the moment I'm doing calculations for which I need very accurate energies.
> So I want to add 2 more digits to the total energy printed in the
> outputfiles.
> Therefore I have changed the format for total energy from F20.6 to F20.8 in
> the following files: 
> 
> SRC_mixer/mixer.f
> SRC_mixer/scfana.f
> SRC_mini/wrtscf.f
> SRC_elast/anaelast.f
> SRC_lcore/hfsd.f
> SRC_sumpara/sumpara.f
> SRC_sumpara/scfsum.f
> SRC_telnes/hfsd.f
> SRC_lapw0/energy.F
> SRC_lapw0/lapw0.F
> SRC_lapw2/l2main.F
> 
> and the format for eigenvalues, since they are used to calculate the total
> energy, from F13.7 to F13.9 in the following files:
> 
> SRC_lapwso/hmsec.f
> SRC_lapwso/kptout.f
> SRC_spaghetti/get_ei.f
> SRC_lapw1/prtkpt.F
> 
> These are all the files I found containing one of the formats.
> 
> I ran a new calculation with this adjusted code and indeed the total energy
> is now printed with 2 extra digits.
> 
> But I'm not completely sure whether these are the only 2 formats I have to
> change to get a correct total energy. Can someone tell me whether this is
> sufficient or not? And are these all the files I had to change for the total
> energy and the eigenvalues or did I miss some?
> 
> Thanks a lot!
> Veerle Vanhoof
> 
> 
> 
> 
> ---------------------------------------------------------------------------
> Veerle Vanhoof
>   Katholieke Universiteit Leuven
>   Instituut voor Kern- en Stralingsfysica
>   Celestijnenlaan 200 D
>   B-3001 Leuven
>   BELGIUM
>   Phone: +32 (0)16 32 71 45
>   Fax: +32 (0)16 32 79 85
>   email: Veerle.Vanhoof at fys.kuleuven.ac.be
> ---------------------------------------------------------------------------