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[ttyson@bnl.gov]

Dear Users:
  Can someone tell me if there is an error in this input
supercell file for Ge (for defect study)?
T. A. Tyson




**************
# Crystalline Ge 64 atom supercell
# Same physical test as in tutorial t31.in, but here
# test the DOS using the tetrahedron method
#

 ndtset 2

#Dataset 1 : SCF calculation
 ngkpt1   8 8 8   # Use a rather loose grid for SCF calculation 
 toldfe1  1.0d-11
 prtden1  1

#Dataset 2 : DOS calculation
 iscf2   -3
 getden2  1
 getwfk2  1
 prtdos2  2
 dosdeltae 0.00005  # This is also the default value for prtdos2=2,
                    # but the presence of dosdeltae is there for checking 
purpos
es
 ngkpt2   8 8 8  # This is not sufficient for a nice DOS.
                    # One should use ngkpt2 8 8 8
nsym 6 
tolwfr2  1.0d-16


#Definition of the unit cell
acell 3*21.384          
rprim    1 0 0  0 1 0  0 0 1 


symrel  1 0 0    0 1 0    0 0 1 
 0 0 1    0 1 0    1 0 0 
 0 1 0    0 0 1    1 0 0 
 0 0 1    1 0 0    0 1 0
 0 1 0    1 0 0    0 0 1 
 1 0 0    0 0 1    0 1 0 



#Definition of the atom types
ntypat 1           
znucl 32        

#Definition of the atoms
natom 64    
typat 64*1    
xred  
         0.06270000  0.06270000  0.06270000
         0.43790000  0.43790000  0.43790000
         0.56250000  0.06250000  0.06250000
         0.06250000  0.56250000  0.06250000
         0.06250000  0.06250000  0.56250000
         0.93750000  0.43750000  0.43750000
         0.43750000  0.93750000  0.43750000
         0.43750000  0.43750000  0.93750000
         0.56250000  0.56250000  0.06250000
         0.56250000  0.06250000  0.56250000
         0.06250000  0.56250000  0.56250000
         0.93750000  0.93750000  0.43750000
         0.93750000  0.43750000  0.93750000
         0.43750000  0.93750000  0.93750000
         0.56250000  0.56250000  0.56250000
         0.93750000  0.93750000  0.93750000
         0.31250000  0.31250000  0.06250000
         0.31250000  0.06250000  0.31250000
         0.06250000  0.31250000  0.31250000
         0.18750000  0.18750000  0.43750000
         0.18750000  0.43750000  0.18750000
         0.43750000  0.18750000  0.18750000
         0.81250000  0.31250000  0.06250000
         0.31250000  0.81250000  0.06250000
         0.81250000  0.06250000  0.31250000
         0.31250000  0.06250000  0.81250000
         0.06250000  0.81250000  0.31250000
         0.06250000  0.31250000  0.81250000
         0.68750000  0.18750000  0.43750000
         0.18750000  0.68750000  0.43750000
         0.68750000  0.43750000  0.18750000
         0.18750000  0.43750000  0.68750000
         0.43750000  0.68750000  0.18750000
         0.43750000  0.18750000  0.68750000
         0.81250000  0.81250000  0.06250000
         0.81250000  0.06250000  0.81250000
         0.06250000  0.81250000  0.81250000
         0.68750000  0.68750000  0.43750000
         0.68750000  0.43750000  0.68750000
         0.43750000  0.68750000  0.68750000
         0.31250000  0.31250000  0.56250000
         0.31250000  0.56250000  0.31250000
         0.56250000  0.31250000  0.31250000
         0.18750000  0.18750000  0.93750000
         0.18750000  0.93750000  0.18750000
         0.93750000  0.18750000  0.18750000
         0.81250000  0.31250000  0.56250000
         0.31250000  0.81250000  0.56250000
         0.81250000  0.56250000  0.31250000
         0.31250000  0.56250000  0.81250000
         0.56250000  0.81250000  0.31250000
         0.56250000  0.31250000  0.81250000
         0.68750000  0.18750000  0.93750000
         0.18750000  0.68750000  0.93750000
         0.68750000  0.93750000  0.18750000
         0.18750000  0.93750000  0.68750000
         0.93750000  0.68750000  0.18750000
         0.93750000  0.18750000  0.68750000
         0.81250000  0.81250000  0.56250000
         0.81250000  0.56250000  0.81250000
         0.56250000  0.81250000  0.81250000
         0.68750000  0.68750000  0.93750000
         0.68750000  0.93750000  0.68750000
         0.93750000  0.68750000  0.68750000

#Definition of the planewave basis set
ecut  15.0    

#Definition of the k-point grid
kptopt 1

#Definition of the SCF procedure
nstep 30       
diemac 12.0