TABLE OF CONTENTS

02-Cu

DESCRIPTION

This example shows how to specify the pw.x input data for Cu-bulk in PWTK. The data are used by the 14-convergence-tests-Cu example, file: convergence-tests-Cu.pwtk

EXAMPLE SOURCE FILE

Cu.pwtk

SOURCE

CONTROL {
    calculation = 'scf' 
    outdir      = './cu'
    pseudo_dir  = './pseudo'
} 
 
SYSTEM {
    A     = 3.61  ! expt. lattice parameter
    ibrav = 2
    nat   = 1
    ntyp  = 1

    ecutwfc = 30.0 
    ecutrho = 8*30.0

    ! Cu is a metal, we use smearing
    occupations =  'smearing'
    smearing    =  'methfessel-paxton'
    degauss     =  0.03    
}

ELECTRONS {
    conv_thr  = 1d-9    
}

ATOMIC_SPECIES {
    Cu   1.00   Cu.pbe-d-rrkjus.UPF 
}

ATOMIC_POSITIONS alat {
    Cu  0.0  0.0  0.0
}

K_POINTS automatic {
    12 12 12  1 1 1 
}