dos.tcl

::pwtk::dos_run

::pwtk::dos_run

SYNOPSIS

proc ::pwtk::dos_run {args} {

PURPOSE

A configurable workflow for calculating and plotting total DOS.

USAGE

   ::pwtk::dos_run  ?SPECIFIC-OPTIONS?  ?PLOTTING-OPTIONS?  HEAD

   where SPECIFIC-OPTIONS are:

       -scf
       -nscf KGRID
       -gap
       -intdos
       -e    EFERMI
       -emin EMIN
       -emax EMAX

  PLOTTING-OPTIONS:

       -out   ROOTNAME
       -w     WITH
       -w_dw  WITH
       -fc    FILL_COLOR
       -fc_dw FILL_COLOR
       -iw    WITH
       -itc   INTDOS_TEXTCOLOR

   For other PLOTTING-OPTIONS, see: ::pwtk::plot.
   Ignored PLOTTING-OPTIONS: -u

SPECIFIC OPTIONS

-scf --- perform an SCF pw.x calculation (the Fermi energy is taken from this SCF calculation unless the -nscf or -e option is specified)
-nscf {K1 K2 K3 ?SK1 SK2 SK3?} --- perform NSCF pw.x calculation using the provided automatic k-point grid; if SK1,SK2,SK3 shifts are omitted, a non-shifted k-mesh is used; (the Fermi energy is taken from this NSCF calculation unless the -e option is specified)
-gap --- report the band gap using the fixed-occupations pw.x calculation (either SCF, NSCF, or both, depending on the -scf & -nscf options); if the input-data correpond to smearing or tetrahedra occupations, PWTK additionally performs the fixed-occupations SCF and for -nscf also fixed-occupations NSCF pw.x calculations, ensuring that pw.x prints the line: "highest occupied, lowest unoccupied level (ev): ...."; N.B.: do not apply this option for metals
-intdos --- plot also integrated DOS
-e EFERMI --- Fermi energy (either a floating-point number or a pw.x output file from where the Fermi energy is taken)
-emin EMIN --- the minimum-energy with respect to Fermi energy (in eV) to be used for dos.x, i.e., Emin of dos.x is set to: Emin = EMIN + Efermi
-emax EMAX --- the maximum-energy with respect to Fermi energy (in eV) to be used for dos.x, i.e., Emax of dos.x is set to: Emax = EMAX + Efermi

PLOTTING OPTIONS

-out ROOTNAME --- rootname for the Gnuplot-script and, for file terminals, the output image file (default = the value of the HEAD argument)
-w WITH --- Gnuplot's "with" plot specs for the DOS
-w_dw WITH --- Gnuplot's "with" plot specs for the spin-down DOS
-fc FILLCOLOR --- fill color for the DOS filledcurve (e.g. -fc {lt 1} or -fc {fc "cyan"})
-fc_dw FILLCOLOR --- fill color for the spin-down DOS filledcurve
-iw WITH --- Gnuplot's "with" plot specs for the Integrated DOS
-itc TEXTCOLOR --- textcolor of Integrated DOS label and y2tics

For other PLOTTING OPTIONS, see ::pwtk::plot

ARGUMENTS

HEAD -- the rootname for files, which will be named as prefix.$HEAD.postfix

DESCRIPTION

Run a workflow of calculations to calculate and plot the dos.x DOS. The sequence of jobs is:

      pw.x SCF (optional, requested by -scf)
       |
       +--> for -gap if needed: pw.x fixed-occupations SCF
      (|)                        |
       +<---------------------- pw.x fixed-occupations NSCF
       |
      pw.x NSCF (optional, requested by -nscf)
       |
      dos.x
       |
      PLOTTING

BEWARE

This workflow performs dos.x calculation, implying that an SCF (or *relax) pw.x calculation must be performed prior to using this workflow, unless the -scf option is specified, which performs such an SCF calculation.

EXAMPLE

   load_fromPWI scf.$head.in

   DOS { DeltaE  = 0.05 }
   dos_run -scf -nscf {8 8 8} -emin -10  -t png  $head

RETURN VALUE

Filenames of the created DOS plot (for file terminals) or the empty string (for window terminals).

SOURCE

    printTitle DOS_RUN "Running the DOS workflow"
    print "Workflow options & arguments :  $args" 

    # pase command-line options
    
    dosParseOpts_

    # calculate

    input_pushpop {        
        input_clear IONS CELL
        
        # SCF + NSCF calcs & fetch Efermi
        SCF_NSCF_
        Efermi_

        # dos.x
        dosCalc_
    }

    # plot
    
    return [dosPlot_]
}

TABLE OF CONTENTS

::pwtk::dos_run