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[ha sa <ha_sadi@yahoo.com>]

Dear abinit users,

 

    I am doing slab calculations for Iridium (100) surface using LDA-hgh pseudopotential ,Idid the convergence studies with respect to ecut,kmesh,#of Ir layers,and # of vacuum layers, but during the calculations for a slab of 5 Ir layers and 7 vacuum layers the scf convergence was not reached even after 100 scf steps .

 

Attached below is my input file. Does any one know how todeal with this problem.

Thanks in advance for any help.

 

Hanan

 

 

 

#Definition of the unit cell

acell  3*7.29 

 

rprim  0.5 -0.5  0.0          

       0.5  0.5  0.0          

       0.0  0.0  6.0   

 

#Definition of occupation numbers

occopt 4

tsmear 0.02

 

#Definition of the k-point grid

kptopt 1          

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         

znucl 77         

                              

#Definition of the atoms

natom 5           # 5 atoms per cell: 5 aluminum layers and seven vacuum

typat 5*1         # These atoms are of type 1, that is, iridium

xcart           

     2*0 0

     0 2*3.65 

     2*0 7.3

     0 3.65 10.95

     2*0 14.6

 

#Exchange-correlation functional

ixc 1           # LDA hgh

 

#Definition of the planewave basis set

ecut  30.0     

 

#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    

 

 

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