TABLE OF CONTENTS

04-CORh

DESCRIPTION

Here only the basic pw.x input data for CO/Rh(100)-c(2x2) are specified. Note that nat, ntyp, CELL_PARAMETERS, and ATOMIC_POSITIONS are not defined because these data will be taken from the CO-Rh100-c2x2-2L.xsf file in the example that use this file.

EXAMPLE SOURCE FILE

CORh.pwtk

SOURCE

CONTROL {
    calculation = 'relax' 
    prefix      = 'CO-Rh100'
    outdir      = './CORh'
    pseudo_dir  = './pseudo'
    ! to speed-up
    forc_conv_thr = 5e-3
    etot_conv_thr = 1e-3
}
SYSTEM  {
    ibrav = 0

    ecutwfc = 25.0 
    ecutrho = 200.0 

    occupations = 'smearing' 
    smearing = 'methfessel-paxton' 
    degauss = 0.03 
}
ELECTRONS {
    mixing_beta = 0.3
    conv_thr = 1d-7
    ! to speed-up
    tqr = .true.
}
IONS {
    upscale = 10.0
}
ATOMIC_SPECIES {
    C     1.0  C.pbe-rrkjus.UPF
    O     1.0  O.pbe-rrkjus.UPF
    Rh    1.0  Rh.pbe-nd-rrkjus.UPF
}
K_POINTS automatic {
    4 4 1   1 1 1 
}