[Wien] more accurate total energy

[Veerle Vanhoof]

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
---------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031120/9f630329/attachment.html