[Pw_forum] Charge Density of the Graphene-Lithium System

[Gulcin Kucukdalyan]

Hi All,

I am trying to calculate the charge density of the graphene -lithium system
by showing the negative and positive regions on it. When i uploaded the
below input file to Xcrysden i cannnot see  either  the negative and
positive regions  nor  the charge flow on 3D Xccrysden figure. How should i
modify my file to do so?

Thansk in advance,

Gulcin

# self-consistent calculation
    cat > gli.scf.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='gli',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
    ecutwfc =60.0,
    ecutrho = 500.0
 occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-7
 /
ATOMIC_SPECIES
 C   12.0107  C.pz-rrkjus.UPF
 Li  6.9142   Li.pz-n-vbc.UPF
ATOMIC_POSITIONS
C       -0.000169177  -0.000292351   0.000000000
C        0.333413183  -0.000292351   0.000000000
C        0.500204479   0.288597992   0.000000000
C        0.333413183   0.577488334   0.000000000
C       -0.000169177   0.577488334   0.000000000
C       -0.166960373   0.288597992   0.000000000
Li       0.166621953   0.288597992   0.416524683
K_POINTS AUTOMATIC
5 5 6 0 0 0
EOF
    $ECHO "  running the scf calculation for Gr-Li...\c"
    $PW_COMMAND < gli.scf.in > gli.scf.out
    check_failure $?
    $ECHO " done"

# post-processing for charge density
cat > gli.pp.in << EOF
   &inputpp
   prefix  = 'gli'
   outdir = '$TMP_DIR/'
   filplot = 'gli.pp'
   plot_num= 7
   kpoint = 1
   kband = 14
   spin_component = 0

/

 &plot
    nfile = 1
    filepp(1) = 'gli.pp'
    weight(1) = 1.0
    iflag = 3
    output_format = 5
    fileout = 'gli.xsf'
    /
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