Dear Harshit Bharti,
Indeed this is the standard procedure, the method of Don Hamann (PRB
from 1990's) for unbound states. Do you need the orbital wave function
somewhere else than in the DFT Hamiltonian? There the discontinuity does
not matter, because i) the d channel is usually the local one for Si and
thus the wave function is not used and ii) in the Kleinman-Bylander
operator (V_l - V_local) |phi_l> the Delta V_l = (V_l - V_local) vanishes,
or goes to zero, at the core radius, thus making the operator approach
zero, and the discontinuity in phi_l does not matter.
Greetings from Lviv/Lemberg/Lwow/Lvov,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Tue, 20 Jun 2017, harshit bharti wrote:
Dear all,
The pseudo wave function that I have produced of the 3d orbital in the above
configuration has a sharp
spike in the plot.
My main objective is to remove this spike which I have been unable to do even
upon varying the
parameters.
The input file is as follows:
&input
iswitch=3,
rlderiv=1.8,
rel=0,
zed=14.0,
config="[Ne] 3s2 3p2 3d0",
dft='PBE',
/
&inputp
lloc=2,
pseudotype=1,
file_pseudopw='Si.UPF',
zval=4.0,
tm=.true.,
/
3
3S 1 0 2.00 0.00 2.20 2.20
3P 2 1 2.00 0.00 2.20 2.20
3D 3 2 0.00 0.00 1.20 2.20
It would be a pleasure if anyone could look into this problem and give some
suggestions.
Thanking You
Yours sincerely,
Harshit Bharti
Visvesvaraya National Institute of Technology,
Nagpur
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