[Pw_forum] vc-relax

[roma]

Hello,

I have used vc-relax, the last time it was a couple of months ago with
PWSCF 3.1. In the input I had no verbosity flag (so it was the default
one) but I had:
    tstress = .true.,
    tprnfor = .true.,
In the output file (with no change of the verbosity flag) after the last
converged electronic iteration, I had forces, stresses, and then the
following:

     Wentzcovitch Damped Dynamics: convergence achieved, Efinal=
-1737.31382172

------------------------------------------------------------------------

     Final estimate of lattice vectors (input alat units)
   0.972922012  -0.013290460  -0.011135071
  -0.011550462   0.849853383   0.014077965
  -0.013003053   0.018275504   1.104881947
  final unit-cell volume =   5650.6710 (a.u.)^3
  input alat =      18.3600 (a.u.)

CELL_PARAMETERS (alat)
   0.972922012  -0.013290460  -0.011135071
  -0.011550462   0.849853383   0.014077965
  -0.013003053   0.018275504   1.104881947

ATOMIC_POSITIONS (alat)
Si       0.213353153  -0.005371958   0.176573325
Si       0.356286914   0.189018144   0.370648864
... etc.

Writing output data file ISi73_+2.save-new

Then the usual info on timing.
I wasn't asking to write files for a phonon calculation, as it seems
you're doing. Hope it helps.

Guido




 
On Sat, 2006-09-09 at 22:56 -0400, Eric Abel wrote:
> Hello all,
> 
> I have just performed a vc-relax calculation, and the program finished 
> without complaints, but now I'm not sure how to decrypt the output file.  
> Unlike 'relax' where the new atomic positions and forces are given, no such 
> information seems to be given for vc-relax.  From browsing the forum 
> archives, it seems that not many people use vc-relax so there is little or 
> no documentation on it.  If I am successful with my results I will gladly 
> contribute a short how-to.
> 
> Eric
> Graduate Student, M.I.T.
> 
> 
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-- 
Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130
Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085