[Pw_forum] compound jobs

[Jonas Baltrusaitis]

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',
 /