TABLE OF CONTENTS

::pwtk::sbco::SBCO

SYNOPSIS

proc ::pwtk::sbco::SBCO {content} {

PURPOSE

Specify the specs for the SBCO calculation via the SBCO namelist.

ARGUMENTS

The SBCO namelist consists of the following variables: 

    SBCO {
        bond        =  1 2          ... bond betwen atom1 & atom2   
        mass        =  1.0 1.0      ... masses of the atom1 and atom2 (used to determine how
                                        to move atom1 and atom2; heavier atom moves less)
        nsteps      =  5            ... number of constrained-optimization steps to perform
        auto        =  false        ... if true, stop the scan when energy starts decreasing
        increment   =  0.1          ... increment for bond length   
        tolerance   =  0.0001       ... tolerance for maintain the bond at prescribed length
        unit        =  angstroms    ... unit of increment (angstrom|bohr|alat)
        first_opt   =  true         ... fully optimize the 1st SBCO image without any CONSTRAINTS card
        post_relax  =  true         ... make a full relaxation without any constraint after the SBCO calculation
        post_neb    =  false        ... perform a NEB calculation after the SBCO calculation to verify the TS
        CI_scheme   =  auto         ... the CI_scheme used for the sbco_postNeb calculation
    }

SOURCE

    ::pwtk::input::namelist SBCO $content 
}