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GGA pseudopotentiel generation for Nickel


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  • From: homegchiche@yahoo.fr
  • To: forum@abinit.org
  • Subject: GGA pseudopotentiel generation for Nickel
  • Date: Mon, 14 Jul 2003 18:15:13 +0200

dear abinit users,
Actually I generate the GGA pseudopotentiel for nickel using fhipp98. evry
time I have ghoste state wich I can't eliminate when I change the cutoff
raduis for the differents orbitals.
This is a example of input file which I use to generate the pseudopotentiel
for nickel :
28.00 5 3 4 1.20 : z ncor nval iexc rnlc
1 0 2.00 : n l occ
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 8.00
4 0 2.00
4 1 0.00
2 t : lmax type
0 2.03 0.00 t
1 2.24 0.00 t
2 2.00 0.00 t

Now, when I run the pswatch I hanve this message :

#info /home/hocine/Megchiche/Work4/fhi98PP/bin/Tools/pswatch ncpp 17:02:56
jui 14 2003 hocine

fhi pseudopotential tool pslp - version rev 1998

chemical symbol Ni
nuclear charge 28.00
number of valence electrons 10.00
number of valence states 3
exchange-correlation model 4 GGA Perdew/Wang 1991
nonlinear core-valence XC
parameters radial mesh 525 1.024700 0.223214E-03
input pseudopotentials up to d

=== pseudo atom (Hartree a.u.) ===

< n l occupation eigenvalue(eV) potential energy
< 1 3 2 8.0000 -8.9542 -12.17604
< 2 1 0 2.0000 -5.7048 -3.96404
< 3 2 1 0.0000 -1.2784 0.00000

total energy -40.49208
kinetic energy 43.57303
ionic pseudopotential energy -105.33637
hartree energy 33.86535
xc energy -12.59409
local potential energy -105.68118
xc potential energy -9.01911
xc energy core -5.60830
xc energy valence -6.98579
integrated valence density 10.00000
number of iterations 25 convergence 0.0E+00
integrated core density 5.94239
... 1st derivative test 1.00000
... 2nd derivative test 0.99999
estimated equidensity radius > 58.03022
y range xvgr -23 1 6

pslp - pseudoatom done - now testing

--- assuming scalar-relativistic all-electron atom ---

--- d component taken as local potential ---
--- input wavefunctions used for kb potentials ---

--- kb potentials: spectrum of bound states (eV) ---

l e0 e1 e2
semilocal 0 -5.7048 0.0000 0.0000
nonlocal 0 -105.6186 -5.7048 0.0000
semilocal 1 -1.2760 0.0000 0.0000
nonlocal 1 -1.2760 0.0000 0.0000

--- analysis of kb potentials: s waves ---

* one or more ghosts (ekb > 0, eref > eloc1)

kb cosine 0.1350
kb energy 257.3508 eV ekb
local potential groundstate -240.2402 eV eloc0
dto. 1st excited state -21.2040 eV eloc1
reference energy -5.7048 eV eref

--- analysis of kb potentials: p waves ---

* no ghost (ekb > 0, eloc0 < eref < eloc1)

kb cosine 0.2525
kb energy 153.7562 eV ekb
local potential groundstate -120.4497 eV eloc0
dto. 1st excited state -1.1315 eV eloc1
reference energy -1.2784 eV eref

--- logarithmic derivatives: at radius = 2.8857 ---

--- nonlocal potentials ---
--- all-electron potential ---
--- semilocal potentials ---

--- kinetic energy convergence in momentum space ---

l n bracket cutoff norm kinet. energy
(eV) (Ry) (Hartree)
ck 0 1.0E+00 3 0.983775 0.125752E+00
ck 0 1.0E-01 8 0.999354 0.158413E+00
ck 0 1.0E-02 24 0.999976 0.161624E+00
ck 0 1.0E-03 41 0.999999 0.161917E+00
cx 0 1 1.000000 0.161952E+00

ck 2 1.0E+00 52 0.998479 0.537049E+01
ck 2 1.0E-01 66 0.999889 0.540270E+01
ck 2 1.0E-02 80 0.999992 0.540579E+01
ck 2 1.0E-03 136 0.999999 0.540611E+01
cx 2 3 1.000000 0.540614E+01


thanks for your time.
Megchiche el hocine



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