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[ha sa <ha_sadi@yahoo.com>]

Dear abinit users,

 I'm performing slab calculations for Ir(110) surface using seven atomic layers, and 32 vacuum layers, using GGA-PBE PP, with abinit sequential version 4.6.2, after 3 Broyden steps I got the following error,

 

 hermit:

  Input Hermitian matrix has nonzero absolute Im part on diagonal:

  for component    33 Im part is  2.954699928090E-02.

 

 hermit:

  Input Hermitian matrix has nonzero relative Im part on diagonal:

  for component    33 Im part is  2.954699928090E-02, Re part is -8.493905823782E+04.

 

 newocc : BUG -

  It was not possible to find Fermi energy in 60 bissections.

  nelecthi=  6.30000000000151E+01, and nelectlo=  6.29999999999968E+01.

  Action : contact ABINIT group.

 

attached is my input file, and there was no problem with the same job with LDA-Teter Pade PP,any help?

 

Thanks

Hanan

 

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Don't get soaked.  Take a quick peek at the forecast 
 with theYahoo! Search weather shortcut.# Crystalline iridium : computation of the total energy
#
# Determination of the surface energy of iridium  :
# Relaxation 110 surface

#Definition of the unit cell
acell  3*7.36  # Lattice parameters of bulk iridium

rprim  0.707106781 0.0 0.0     #unit cell consists of 5 Ir layers and 7 
vacuum layers
       0.0 1.0 0.0              #each contributes with acell/2*sqrt(2)
       0.0 0.0 13.43502884    
iprcel 45

#Definition of occupation numbers
occopt 4
tsmear 0.02

#Definition of the k-point grid 
kptopt 1          # Option for the automatic generation of k points, taking
                  # into account the symmetry
ngkpt  12 12 1  
nshiftk 2
shiftk  0.5 0.0 0.0
        0.0 0.5 0.0

#Definition of the atom types
ntypat 1          # There is only one type of atom
znucl 77          # The keyword "znucl" refers to the atomic number of the 
                  # possible type(s) of atom. The pseudopotential(s) 
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Aluminum
                         

#Definition of the atoms
natom 7           # 5 atoms per cell: 5 aluminum layers and seven vacuum
typat 7*1         # These atoms are of type 1, that is, iridium
xcart            
     0.0000000000E+00  0.0000000000E+00  0.0000000000E+00
     2.6021529548E+00  3.6800000000E+00  2.6021529548E+00
     0.0000000000E+00  0.0000000000E+00  5.2043059095E+00
     2.6021529548E+00  3.6800000000E+00  7.8064588643E+00
     0.0000000000E+00  0.0000000000E+00  1.0408611819E+01
     2.6021529548E+00  3.6800000000E+00  13.01076477
     0.0000000000E+00  0.0000000000E+00  15.61291773

#Exchange-correlation functional
ixc 11           # gga fhi

#Definition of the planewave basis set
ecut  30.0         # Maximal kinetic energy cut-off, in Hartree

#The relaxation
ionmov 3
tolmxf 5.0d-5
ntime 100

#Definition of the SCF procedure
iscf 3
nstep 100          # Maximal number of SCF cycles
toldff 5.0d-6     
prtpot 2