Dear users,
I am interested in calculating charge distribution due to O-2p states at
the valence band maxima in ZnO (wurtzite structure) in the [001] plane.
I have gone through the examples in the PP directory of the package, but
I could not find any example directly related to the problem. I have
tried to run some calculations but I am not sure whether they are
correct. I have attached the input files below.
I request you to provide me with some assistance on how to perform these
calculations. It will be very helpful for my work.
Sincerely
Arini Kar
PhD student
Dept of Energy Sci. and Engg.
IIT Bombay
&INPUTPP
prefix = 'zno' ,
outdir = './out' ,
filplot = 'psi2' ,
plot_num = 7 ,
kpoint(1) = 1 ,
kband(1) = 26 ,
/
&PLOT
iflag = 2 ,
output_format = 7 ,
fileout = 'psi2_vb.gnu' ,
e1(1) = 1 , e1(2) = 0 , e1(3) = 0 ,
e2(1) = 0 , e2(2) = 1 , e2(3) = 0 ,
nx = 100 ,
ny = 100 ,
/
&CONTROL
title = 'zno' ,
prefix = 'zno'
calculation = 'scf' ,
restart_mode = 'from_scratch'
verbosity = 'high' ,
outdir = './out' ,
pseudo_dir = '/home/arini/Documents/QE_pseudopotentials' ,
/
&SYSTEM
ibrav = 0 ,
celldm(1)= 6.17562500 ,
nat = 4 ,
ntyp = 2 ,
! nbnd = 50 ,
ecutwfc = 80 ,
ecutrho = 320 ,
occupations = 'tetrahedra' ,
nr1 = 72 ,
nr2 = 72 ,
nr3 = 120 ,
/
&ELECTRONS
electron_maxstep = 500 ,
conv_thr = 1.0d-9 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'david' ,
/
&IONS
/
&CELL
/
CELL_PARAMETERS alat
1.004191659 -0.000000045 0.000000052
-0.502095869 0.869655148 0.000000059
0.000000084 0.000000158 1.614625826
ATOMIC_SPECIES
Zn 65.380 Zn_oncvpsp_fr.upf
O 15.999 O_oncvpsp_fr.upf
ATOMIC_POSITIONS angstrom
Zn 1.6408938182 0.9474243647 2.6445319287
Zn 0.0000476474 1.8947736012 0.0062767924
O 1.6408951208 0.9474316679 4.6505287869
O 0.0000470779 1.8947677430 2.0122770639
K_POINTS automatic
12 12 8 0 0 0
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