[Pw_forum] DOS: tetrahedron method + spin-orbit coupling

[Iurii TIMROV]

> you will need for sure to modify routine sumkt as in the attached
> file. Not sure this will solve all problems, though
>
> P.

Dear Paolo,

I managed to solve the problem. There are two routines which were
modified, namely, "sumkt" (as you told), and "tweights" (both attached).
The problem was that the case nspin=4 (i.e. noncolin=.true.) was treated
not properly: there was a loop

do ns=1,nspin
   ...
enddo

Now I replaced it by (in the spirit of dost.f90):

if (nspin==4) then
     nspin0=1
  else
     nspin0=nspin
  endif

do ns=1,nspin0
   ...
enddo

I tested the code with these modifications, it works correctly.

This bug is still present in the latest cvs version of espresso. So, now
it can be removed.

Thank you very much for your help!

Best regards,
Iurii Timrov


Iurii TIMROV
Doctorant (PhD student)
Laboratoire des Solides Irradies
Ecole Polytechnique
F-91128 Palaiseau
+33 1 69 33 45 08
timrov at theory.polytechnique.fr
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