[Pw_forum] compound jobs

[Axel Kohlmeyer]

On Sun, 18 Jan 2009, Jonas Baltrusaitis wrote:

JB> Is there a way to setup one input for a compound job? Say optimize 
JB> geometry, then read coordinates and calculate frequency and finally 
JB> produce several plots (band structure and DOS)

have a look at the scripts in the example directory.

this is how you'd set up multi-step jobs. optimized
geometries are also printed to the output in a format
that can be given directly to the input, so you could
build input files using a template and some shell 
script magic to insert optimized geometries.


JB> I tried to accomplish first two steps but the second one just got 
JB> neglected when job was run

in general, it is a bad idea to build "one-size-fits-all-purposes"
executables. the overhead to maintain them, is far too high.
the system applied in Q-E is that you have a set of different
executables, each of them performing one kind of task and then
it is up to you to combine them. this way you are not limited
but whatever combinations of tasks the programmers allow you
to do.

cheers,
   axel.

JB> 
JB> Jonas Baltrusaitis
JB> University of Iowa
JB> 
JB> # self-consistent calculation
JB>  &control
JB>     calculation='relax',
JB>     restart_mode='from_scratch',
JB>     prefix='h2o'
JB>     pseudo_dir='/share/apps/espresso-4.0.4/pseudo/',
JB>     outdir='/home/jbaltrus/h2o/'
JB>  /
JB>  &SYSTEM
JB>       ibrav     = 0,
JB>       celldm(1) = 25.d0,
JB>       nat       = 3,
JB>       ntyp      = 2,
JB>       ecutwfc   = 30.0d0,
JB>       ecutrho   = 300.0d0
JB>  /
JB>  &ELECTRONS
JB>       conv_thr    = 1.0d-8,
JB>       mixing_mode = 'plain',
JB>       mixing_beta = 0.3d0
JB>  /
JB>  &ions
JB> ion_dynamics = ÿÿnoneÿÿ,
JB>  /
JB> ATOMIC_SPECIES
JB> O     15.9994    O.pbe-van_ak.UPF
JB> H      1.00794   H.pbe-van_ak.UPF
JB> ATOMIC_POSITIONS
JB> O       -2.405637886      0.000000000     -1.440078763
JB> H       -2.405637886      0.759337000     -0.844035763
JB> H       -2.405637886     -0.759337000     -0.844035763
JB> K_POINTS { gamma }
JB>  CELL_PARAMETERS { cubic }
JB>      1.00000    0.00000    0.00000
JB>      0.00000    1.00000    0.00000
JB>      0.00000    0.00000    1.00000
JB> # phonon calculation at Gamma
JB>  &inputph
JB>   tr2_ph=1.0d-14,
JB>   prefix='h2o',
JB>   epsil=.true.,
JB>   amass(1)=28.08,
JB>   outdir='/home/jbaltrus/h2o/',
JB>   fildyn='h2o_qe.dynG',
JB>  /
JB> 
JB> 
JB> 
JB> 
JB> 
JB>       
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JB> http://www.democritos.it/mailman/listinfo/pw_forum
JB> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.