simple-Si.pwtk

11-simple-Si

11-simple-Si

DESCRIPTION

This example shows how to run plain pw.x, pp.x, projwfc.x, ph.x, and dynmat.x calculations for Si-bulk.

REMARK

In PWTK, pp.x, projwfc.x, ph.x... calculations inherit the value of the "outdir" and "prefix" variables from the CONTROL namelist. Hence, there is no need to set them in the respective namelists for pp.x, projwfc.x, ph.x... calculations.

EXAMPLE SOURCE FILE

simple-Si.pwtk

SOURCE

# input data for Si-bulk are imported from scf.Si.in
# with ::pwtk::pwi::load_fromPWI
load_fromPWI scf.Si.in


# ::pwtk::runPW performs the pw.x calculation
runPW pw.Si.scf


# REMARK: in PWTK, pp.x, projwfc.x, ph.x... calculations inherit the
# value of the "outdir" and "prefix" variables. Hence, setting outdir
# in CONTROL namelist is enough and there is no need to set them for
# subsequent pp.x, projwfc.x, ph.x... calculations.


# pp.x specs to calculate 3D charge density into the XSF file
INPUTPP {
    plot_num = 0
}
PLOT {
    fileout = 'Si.xsf' 
    iflag = 3 
    output_format = 5 
}
# ::pwtk::runPP performs the pw.x calculation
runPP pp.Si.chdens


# input data specs for projwfc.x
PROJWFC {
    ngauss = 0 
    degauss = 0.00735 
}
# ::pwtk::runPROJWFC performs the projwfc.x calculation
runPROJWFC projwfc.Si


# input data specs for ph.x
INPUTPH {
    tr2_ph   = 1.0d-14
    epsil    = .true.
    amass(1) = 28.0855
    fildyn   = 'Si.dynG'
} {
    0.0 0.0 0.0
}
# ::pwtk::runPH performs the ph.x calculation
runPH ph.Si

# input data specs for dynmat.x
# (BEWARE: PWTK uses DYNMAT namelist instead of a generic INPUT namelist)
DYNMAT {
    fildyn = 'Si.dynG' ,
    q(1)   = 0.0, 
    q(2)   = 0.0, 
    q(3)   = 0.0,
    asr    = 'crystal',
    filout = 'Si.dyn.modes'
    filxsf = 'Si.dyn.axsf'
}
# ::pwtk::runDYNMAT performs the dynmat.x calculation
runDYNMAT dynmat.Si

TABLE OF CONTENTS

11-simple-Si