The ABINIT Users Mailing List ( CLOSED )

[xd0533@163.com]

This is my input file.I use FHI Pseudopotentials(GGA). 

 ndtset 6  
#Definition of the unit cell and ecut, 
#for which one will have to make a convergence study
 acell 10.1214 10.4105 9.7661
 angdeg 90 96.69 90
 ecut: 30    ecut+ 5

#First dataset : find the optimal bond length of H2, and associated total 
energy
spgroup 13
 natom 12
 natrd  3
 xred 
2.5E-01     7.6511E-01   5.0E-01    
2.5E-01    3.08600E-01   -9.8764E-019           
1.03100E-01  8.6200E-02   2.53900E-01
#Definition of the atom types
ntypat 3          # There is only one type of atom
znucl 64 73 8                                   
#Definition of the atoms
typat 1 1 2 2 3 3 3 3 3 3 3 3        

#Definition of the k-point grid
kptopt  1
nshiftk 1
shiftk  0.5 0.5 0.5  # These shifts will be the same for all grids
        
ngkpt  4 4 4                   # Only one k point is needed for isolated 
system,
                           # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0
ixc  11
#Definition of the SCF procedure
nstep 100          # Maximal number of SCF cycles
toldfe 1.0d-5       
diemac 4.0        
diemix 1.0        
                                    Thank you!