[Pw_forum] phonon dispersion jagged

[Ante Bilic]

Dear Paolo,

Fantastic! Now it is looking very good indeed.
I think matdyn.x  also needed re-compiling
with those 2 fixes.

Many thanks,

-Ante

________________________________________
From: Paolo Giannozzi [giannozz at democritos.it]
Sent: Wednesday, October 29, 2008 11:47 PM
To: PWSCF Forum
Cc: Serge Nakhmanson; Ante Bilic
Subject: Re: [Pw_forum] phonon dispersion jagged

On Oct 28, 2008, at 12:46 , Ante Bilic wrote:

> The calculated dispersion curves were in very good agreement
> with those in the literature, except they look shockingly ugly! For
> some reason they are not smooth, but rather jagged.

are you by any chance running a version later than July 1st (v.4.0.1
and later)? I am afraid that a change I recently made:
http://www.democritos.it:8888/O-sesame/rlog?f=O-sesame/PH/rigid.f90
in order to fix a possible bug and to speedup calculations obeyed the
"bug sum rule", i.e. one bug fixed, one new bug added (thanks to
Andrea Dal Corso for noticing this). Please change the two
instructions at lines 92 and 124 of file PH/rigid.f90:
    if (geg > 0.0 .and. geg < gmax ) then
into
   if (geg > 0.0 .and. geg/alph/4.0_DP < gmax ) then
recompile q2r.x, re-run the "q2r.x" part, report if this fixes your (and
Serge's) problem

Paolo

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