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[xd0533@163.com]

dear forum,
     The etotal I get is  positive and it always doesn't converge. The 
pseudopotentials I use is FHI(GGA). I don't know the reason.The input file is 
as follows: 
 ndtset 7  
#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: 20    ecut+ 5

#First dataset : 
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         
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                # 
ixc  13
#Definition of the SCF procedure
nstep 200          # Maximal number of SCF cycles
toldfe 1.0d-5       
diemac 4.0        # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
diemix 1.0        # function used as the standard preconditioner
I hope your reply.
                                                            best wishes
   xd