Dear all,
I want to compute the all-electron (using PAW) wavefunction squared
directly on atomic sites for semiconductor band edge states.
Since AE wavefunctions are not accessible to my knowledge, I compute
this from the difference of on-site all-electron density (obtained from
pp.x) between doped and undoped runs.
For the bulk Si conduction band, adding 1e-3 electrons to the 2-atom
primitive cell, I find the on-site density increases by 9.61e-4 /
bohr^3. This yields a |\psi|^2 value normalized by the unit-cell average
("bunching factor") of
(9.61e-4 / bohr^3) / (1e-3 / 275.97 bohr^3) = 265
where 275.97 bohr^3 is the unit-cell volume.
However, the much smaller value of 160 was obtained by two previous LAPW
studies [PRB 83, 165301 (2011), PRB 101, 115302 (2020)], and I can
obtain close values using my approach in other PAW codes (e.g., 165 in
abinit).
I am using QE v.6.7MaX with PBE and Si.pbe-n-kjpaw_psl.1.0.0.UPF. When I
significantly ramp up FFT mesh, the discrepancy remains. I tried LDA as
well as using different doping values, pseudopotentials, smearing, and
k-meshes.
Example input is attached, and I'm happy to provide additional info.
Thanks very much,
Eric Isaacs
HRL Labs
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&CONTROL
calculation = 'scf'
prefix = 'pw'
outdir = '.'
pseudo_dir = '.'
disk_io = 'low'
verbosity = 'high'
/
&SYSTEM
ibrav = 0
ntyp = 1
nat = 2
nbnd = 10
occupations = 'tetrahedra'
nspin = 1
ecutwfc = 44.0
ecutrho = 175.0
/
&ELECTRONS
conv_thr = 3.67e-08
electron_maxstep = 200
/
ATOMIC_SPECIES
Si 28.085 Si.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Si 0.00000000 0.00000000 0.00000000
Si 0.25000000 0.25000000 0.25000000
CELL_PARAMETERS angstrom
0.00000000 2.73450040 2.73450040
2.73450040 0.00000000 2.73450040
2.73450040 2.73450040 0.00000000
K_POINTS automatic
17 17 17 0 0 0
&CONTROL
calculation = 'scf'
prefix = 'pw'
outdir = '.'
pseudo_dir = '.'
disk_io = 'low'
verbosity = 'high'
/
&SYSTEM
ibrav = 0
ntyp = 1
nat = 2
nbnd = 10
occupations = 'tetrahedra'
nspin = 1
ecutwfc = 44.0
ecutrho = 175.0
tot_charge = -0.001
/
&ELECTRONS
conv_thr = 3.67e-08
electron_maxstep = 200
/
ATOMIC_SPECIES
Si 28.085 Si.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Si 0.00000000 0.00000000 0.00000000
Si 0.25000000 0.25000000 0.25000000
CELL_PARAMETERS angstrom
0.00000000 2.73450040 2.73450040
2.73450040 0.00000000 2.73450040
2.73450040 2.73450040 0.00000000
K_POINTS automatic
17 17 17 0 0 0
&INPUTPP
prefix = 'pw'
outdir = '.'
filplot = 'ae_rho.dat'
plot_num = 21
spin_component = 0
/
&PLOT
nfile = 1
filepp(1) = 'ae_rho.dat'
weight(1) = 1.0
iflag = 3
output_format = 6
fileout = 'ae_rho.cube'
/
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