Hi QE users,
I need the total charge density (including core electrons) and
calculated it using pp.x's `plot_num=21` method after a converged SCF
calculation. (See below for the pw.x and pp.x input files).
Summing up the values of the `density.cube` file and multiplying the
result with the volume element (dV=V/(96*96*180), V in bohr^3) gets me
nothing even close to the expected value of 76 electrons. (I get 2.7..)
What am I missing here? Are my grids too small or is it something about
the units that I got wrong?
Thanks and cheers,
Jan Oliver Oelerich
-------pw.x----------
&CONTROL
calculation = 'scf',
prefix = 'GaN',
pseudo_dir = '/opt/QEPseudos/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS',
outdir = './out',
wf_collect = .TRUE.,
/
&SYSTEM
ecutwfc = 30.0
ntyp = 2
nat = 4
ibrav = 0
nr1 = 96
nr2 = 96
nr3 = 180
/
&ELECTRONS
/
ATOMIC_SPECIES
Ga 69.723 Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF
K_POINTS automatic
6 6 4 0 0 0
CELL_PARAMETERS angstrom
3.18600000000000 0.00000000000000 0.00000000000000
-1.59300000000000 2.75915693645722 0.00000000000000
0.00000000000000 0.00000000000000 5.18600000000000
ATOMIC_POSITIONS angstrom
Ga 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 1.8394379576 0.6440642113
Ga 0.0000000000 1.8394379576 2.5930000000
N 0.0000000000 0.0000000000 3.2370642113
-------pp.x------------
&inputpp
prefix = 'GaN'
outdir = './out'
filplot = 'electron_density.dat'
plot_num = 21
/
&plot
nfile = 1
filepp(1) = 'electron_density.dat'
weight(1) = 1.0
iflag = 3
output_format = 6
fileout = 'density.cube'
/
--
Dr. Jan Oliver Oelerich
Philipps-Universität Marburg
Faculty of Physics and Material Sciences Center
Addr.: Room 02D35, Hans-Meerwein-Straße 6, 35032 Marburg, Germany
Phone: +49 6421 2822260
Semiconductor Theory, Department of Physics
Addr.: Room 01001, Mainzer Gasse 33, 35032 Marburg, Germany
Phone: +49 6421 2824335
Mail : [email protected]
Web : http://academics.oelerich.org
_______________________________________________
users mailing list
[email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
