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Nickel GGA simulation


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  • From: homegchiche@yahoo.fr
  • To: forum@abinit.org
  • Subject: Nickel GGA simulation
  • Date: Wed, 20 Aug 2003 14:01:31 +0200

Dear Abinit users,
I have some problems in the GGA studies of Bulk Nickel, the calculs are not
converge, I have got this error message :
findmin : WARNING -
(scfcge) The second derivative is negative, equal to -4.3426189766E-05.
findmin : lambda_predict -3.0200E+00 etotal_predict -3.1416489113E+01
scfcge : ERROR -
Potential-based CG line minimization not converged after 13 restarts.
Action : read the eventual warnings about lack of convergence.
Some might be relevant. Otherwise, raise nband.
leave_new : decision taken to exit ...

my input files is :

strprecon 0.1
ndtset 2
getwfk2 1
acell 3*6.6496
rprim 0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
ntype 1
zatnum 28.0
natom 1
type 1
xred 0.0 0.0 0.0
nsppol 2
spinat 0.0 0.0 0.5
optcell 1
ionmov 3
nstep 60
ntime 1000
toldfe 1.0d-6
ecut 50.0
ixc 11
occopt 7
tsmear 0.01
nband 6
kptopt 1
ngkpt 4 4 4
nshftk 1
shiftk
0.5 0.5 0.5

The input files to generate the pseudopotentiel is :

28.00 5 3 6 1.00 : z nc nv iexc rnlc
1 0 2.00 : n l f
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 s_pp_def
0 2.10 0.0 t
1 2.91 0.0 t
2 2.08 0.0 t

i wait your help and thanks for your times
Megchiche


  • Nickel GGA simulation, homegchiche, 08/20/2003

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