TABLE OF CONTENTS

38-pseudo

DESCRIPTION

This example shows how to test a pseudopotential using the ::pwtk::pseudo::etot_test workflow that uses a simple criterium based on total-energy.

EXAMPLE SOURCE FILE

pseudo.pwtk

SOURCE

# ::pwtk::pseudo::etot_test tests a pseudopotential using a simple
# criterium based on total-energy; the default threshold for
# total-energy is 1 mRy, but we use 2 mRy here (-thr 2e-3)
#
# ::pwtk::pseudo::etot_test needs no pw.x input data; in this case, it
# performs a spin-unpolarized atom-in-a-small-box calculation
#
# N.B. pseudo_etot_test is a shortcut to ::pwtk::pseudo::etot_test

pseudo_etot_test -v -thr 2e-3 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF


# instead of a spin-unpolarized atom-in-a-small-box calculation,
# we can treat Fe as a mangetic bcc Fe-bulk
#
# these calculations will be performed in the Fe.bcc/ subdirectory,
# using ::pwtk::eval_in_dir

eval_in_dir Fe.bcc {
    SYSTEM {
        ibrav = 3
        A = 2.870  ! expt. lattice parameter

        occupations = 'smearing'
        smearing    = 'mv'
        degauss     = 0.02

        nspin = 2
        starting_magnetization(Fe) = 0.8
    }
    K_POINTS (automatic) { 4 4 4  1 1 1 }
    pseudo_etot_test -v -thr 2e-3 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
}