TABLE OF CONTENTS

::pwtk::SPINNEB

SYNOPSIS

proc ::pwtk::SPINNEB {script} {

PURPOSE

Set the SPINNEB script for the ::pwtk::re_spin_neb calculation.

SPINNEB is a script for setting a proper spin-polarized input for the ::pwtk::re_spin_neb calculation.

The problem is that for spin-polarized calculation, we need additional ATOMIC_SPECIES to define spin-up and spin-down atomic species. Hence, the ityp arrays loaded from a non spin-polarized neb.x input may have wrong ityp indices!

With the SPINNEB script this can be corrected because the script is executed after the old neb.x input is loaded and before the neb.x calculation is executed.

EXAMPLE

   SPINNEB {
      SYSTEM {
          starting_magnetization(Fe1) = 1.0
          starting_magnetization(Fe2) = -1.0
      }
      ATOMIC_SPECIES {
         Fe1 1.0  Fe.pbe-nd-rrkjus.UPF
         Fe2 1.0  Fe.pbe-nd-rrkjus.UPF
         ...
      }
   }

SOURCE

    return [script SPINNEB $script]
}