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[ha sa <ha_sadi@yahoo.com>]

Dear abinit users,

 I'm doing slab calculations for a supercell of seven atoms of iridium and seven layers of vacuum, the problem is that the gradient(force/stress) is converging very slowly, I reached the ninth Broyden step and the gradient still of the order of 10^-3.

   Is there any way that can be used to speed up the gradient convergence.

 

Another question:

is there an autosave feature in abinit? actually I face a problem that sometimes I run some jobs and they keep running for days then my computer stops responding or the run exits for some reason and I lost all the information, then when I want to rerun it I start from zero. Is there any way to save information every 60 minutes for example, from which the program can continue.

 

Regarding the first question I attached my input file.

 

Thanks in advance.

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  7.0   
iprcel 45

#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 7         
typat 7*1         

xcart           
     2*0 0
     0 2*3.645
     2*0 7.29
     0 3.645 10.935
     2*0 14.58
     0 3.645 18.225
     2*0 21.87 
#Exchange-correlation functional
ixc 1           # LDA hgh

#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    
 

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