[Pw_forum] compound jobs

[Eyvaz Isaev]

Hi,

I do not think so, they have to be done separately.

As concerns your input file you have to split it into two scripts for self-consistent calculaculations, and then for phonons. They use different codes, as first, self-consistent step, usues pw.x, the second one uses ph.x.

Of course, lines from "> # phonon calculation at Gamma" to "/"
will be neglected as, most likely, they are not read, or ignored.

Bests,
P.S. What you suggest, should be expanded -  then write a good paper and send it to PRL, at least .

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Condensed Matter Theory Group, Uppsala University, Sweden 
Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com


--- On Mon, 1/19/09, Jonas Baltrusaitis <jasius_1 at yahoo.com> wrote:

> From: Jonas Baltrusaitis <jasius_1 at yahoo.com>
> Subject: [Pw_forum] compound jobs
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Monday, January 19, 2009, 8:51 AM
> Is there a way to setup one input for a compound job? Say
> optimize geometry, then read coordinates and calculate
> frequency and finally produce several plots (band structure
> and DOS)
> 
> I tried to accomplish first two steps but the second one
> just got neglected when job was run
> 
> Jonas Baltrusaitis
> University of Iowa
> 
> # self-consistent calculation
>  &control
>     calculation='relax',
>     restart_mode='from_scratch',
>     prefix='h2o'
>    
> pseudo_dir='/share/apps/espresso-4.0.4/pseudo/',
>     outdir='/home/jbaltrus/h2o/'
>  /
>  &SYSTEM
>       ibrav     = 0,
>       celldm(1) = 25.d0,
>       nat       = 3,
>       ntyp      = 2,
>       ecutwfc   = 30.0d0,
>       ecutrho   = 300.0d0
>  /
>  &ELECTRONS
>       conv_thr    = 1.0d-8,
>       mixing_mode = 'plain',
>       mixing_beta = 0.3d0
>  /
>  &ions
> ion_dynamics = ’none’,
>  /
> ATOMIC_SPECIES
> O     15.9994    O.pbe-van_ak.UPF
> H      1.00794   H.pbe-van_ak.UPF
> ATOMIC_POSITIONS
> O       -2.405637886      0.000000000     -1.440078763
> H       -2.405637886      0.759337000     -0.844035763
> H       -2.405637886     -0.759337000     -0.844035763
> K_POINTS { gamma }
>  CELL_PARAMETERS { cubic }
>      1.00000    0.00000    0.00000
>      0.00000    1.00000    0.00000
>      0.00000    0.00000    1.00000
> # phonon calculation at Gamma
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='h2o',
>   epsil=.true.,
>   amass(1)=28.08,
>   outdir='/home/jbaltrus/h2o/',
>   fildyn='h2o_qe.dynG',
>  /
> 
> 
> 
> 
> 
>       
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