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[James Raynolds <JRaynolds@uamail.albany.edu>]

        Increase the value of "nband".


-----Original Message-----
From: homegchiche@yahoo.fr [mailto:homegchiche@yahoo.fr]
Sent: Wednesday, August 20, 2003 8:02 AM
To: forum@abinit.org
Subject: [abinit-forum] Nickel GGA simulation


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