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[msmajdoub@uh.edu]

Dear Abinit users,

I am a new ABINIT user.
I need to compute the Born effective charges Z and the piezoelectric constant 
e of Boron Nitride NanoTube(BNNT) for different diameters of zigzag tubes (or 
(n,o) couples).  
I have made a trial input file to get the geometry and the energy calculation.
The file is missing the polarization part.
I need your help to check the input file and the values of the different 
parameters especially for acell, angdeg, ecut, kpt,...
Your suggestions and comments about this input file are welcomed.
If there is a major error or if you have any advice please let me know.
If you have any suggestions about the piezoelectric calculation that will be 
of good help.
Thanks in advance   

*******here is the input file*********



#Boron-Nitride Nanotube
#tube length 30A
#bond length 1.42A
#number of atoms 290


#Definition of the unit cell (hexagonal lattice)
acell 2*6.0d0 10.0d0 angstrom   # The keyword "acell" refers to the
                                # lengths of the primitive vectors (in Bohr)
angdeg 2*90.0d0 120.0d0         #Gives the angles between directions of 
                                #primitive vectors of the unit 
                                #cell (in degrees)  

       #an alternative definition of hexagonal lattice

#acell  7.5389648144E+00  7.5389648144E+00  1.2277795374E+01 

# rprim   sqrt(0.75)  0.5  0.0   #hexagonal primitive vectors must be
#        -sqrt(0.75)  0.5  0.0   #specified with high accuracy to be
#         0.0         0.0  1.0   #sure that the symmetry is recognized
                                 #and preserved in the optimization
                                 #process



#Definition of the atom types
ntypat  2        # There are 2 types of atoms
znucl   5 7      # The keyword "znucl" refers to the atomic number of the 
                 # possible type(s) of atom. 5 for Bohr and 7 for Nitrogen
                 # The pseudopotential(s)mentioned in the "files" file
                 # must correspond to the type(s) of atom.          
   
                

#Definition of the atoms
natom   290      #number of B & N atoms is 290
typat 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 
2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 
2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 
2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2
1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 
2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 
xcart             # This keyword indicate that the location of the atoms
                  # will follow, one triplet of number for each atom
              # Triplet giving the cartesian coordinates of each atom, in Bohr
3.914 0 0
3.723 1.21 2.13
3.914 0 1.42
3.723 1.21 3.55
3.914 0 4.26
3.723 1.21 6.39
3.914 0 5.68
3.723 1.21 7.81
3.914 0 8.52
3.723 1.21 10.65
3.914 0 9.94
3.723 1.21 12.07
3.914 0 12.78
3.723 1.21 14.91
3.914 0 14.2
3.723 1.21 16.33
3.914 0 17.04
3.723 1.21 19.17
3.914 0 18.46
3.723 1.21 20.59
3.914 0 21.3
3.723 1.21 23.43
3.914 0 22.72
3.723 1.21 24.85
3.914 0 25.56
3.723 1.21 27.69
3.914 0 26.98
3.723 1.21 29.11
3.914 0 29.82
3.167 2.301 0
3.167 2.301 1.42
2.301 3.167 3.55
3.167 2.301 4.26
2.301 3.167 6.39
3.167 2.301 5.68
2.301 3.167 7.81
3.167 2.301 8.52
2.301 3.167 10.65
3.167 2.301 9.94
2.301 3.167 12.07
3.167 2.301 12.78
2.301 3.167 14.91
3.167 2.301 14.2
2.301 3.167 16.33
3.167 2.301 17.04
2.301 3.167 19.17
3.167 2.301 18.46
2.301 3.167 20.59
3.167 2.301 21.3
2.301 3.167 23.43
3.167 2.301 22.72
2.301 3.167 24.85
3.167 2.301 25.56
2.301 3.167 27.69
3.167 2.301 26.98
2.301 3.167 29.11
3.167 2.301 29.82
1.21 3.723 0
1.21 3.723 1.42
0 3.914 3.55
1.21 3.723 4.26
0 3.914 6.39
1.21 3.723 5.68
0 3.914 7.81
1.21 3.723 8.52
0 3.914 10.65
1.21 3.723 9.94
0 3.914 12.07
1.21 3.723 12.78
0 3.914 14.91
1.21 3.723 14.2
0 3.914 16.33
1.21 3.723 17.04
0 3.914 19.17
1.21 3.723 18.46
0 3.914 20.59
1.21 3.723 21.3
0 3.914 23.43
1.21 3.723 22.72
0 3.914 24.85
1.21 3.723 25.56
0 3.914 27.69
1.21 3.723 26.98
0 3.914 29.11
1.21 3.723 29.82
-1.21 3.723 0
-1.21 3.723 1.42
-2.301 3.167 3.55
-1.21 3.723 4.26
-2.301 3.167 6.39
-1.21 3.723 5.68
-2.301 3.167 7.81
-1.21 3.723 8.52
-2.301 3.167 10.65
-1.21 3.723 9.94
-2.301 3.167 12.07
-1.21 3.723 12.78
-2.301 3.167 14.91
-1.21 3.723 14.2
-2.301 3.167 16.33
-1.21 3.723 17.04
-2.301 3.167 19.17
-1.21 3.723 18.46
-2.301 3.167 20.59
-1.21 3.723 21.3
-2.301 3.167 23.43
-1.21 3.723 22.72
-2.301 3.167 24.85
-1.21 3.723 25.56
-2.301 3.167 27.69
-1.21 3.723 26.98
-2.301 3.167 29.11
-1.21 3.723 29.82
-3.167 2.301 0
-3.167 2.301 1.42
-3.723 1.21 3.55
-3.167 2.301 4.26
-3.723 1.21 6.39
-3.167 2.301 5.68
-3.723 1.21 7.81
-3.167 2.301 8.52
-3.723 1.21 10.65
-3.167 2.301 9.94
-3.723 1.21 12.07
-3.167 2.301 12.78
-3.723 1.21 14.91
-3.167 2.301 14.2
-3.723 1.21 16.33
-3.167 2.301 17.04
-3.723 1.21 19.17
-3.167 2.301 18.46
-3.723 1.21 20.59
-3.167 2.301 21.3
-3.723 1.21 23.43
-3.167 2.301 22.72
-3.723 1.21 24.85
-3.167 2.301 25.56
-3.723 1.21 27.69
-3.167 2.301 26.98
-3.723 1.21 29.11
-3.167 2.301 29.82
-3.914 0 0
-3.914 0 1.42
-3.723 -1.21 3.55
-3.914 0 4.26
-3.723 -1.21 6.39
-3.914 0 5.68
-3.723 -1.21 7.81
-3.914 0 8.52
-3.723 -1.21 10.65
-3.914 0 9.94
-3.723 -1.21 12.07
-3.914 0 12.78
-3.723 -1.21 14.91
-3.914 0 14.2
-3.723 -1.21 16.33
-3.914 0 17.04
-3.723 -1.21 19.17
-3.914 0 18.46
-3.723 -1.21 20.59
-3.914 0 21.3
-3.723 -1.21 23.43
-3.914 0 22.72
-3.723 -1.21 24.85
-3.914 0 25.56
-3.723 -1.21 27.69
-3.914 0 26.98
-3.723 -1.21 29.11
-3.914 0 29.82
-3.167 -2.301 0
-3.167 -2.301 1.42
-2.301 -3.167 3.55
-3.167 -2.301 4.26
-2.301 -3.167 6.39
-3.167 -2.301 5.68
-2.301 -3.167 7.81
-3.167 -2.301 8.52
-2.301 -3.167 10.65
-3.167 -2.301 9.94
-2.301 -3.167 12.07
-3.167 -2.301 12.78
-2.301 -3.167 14.91
-3.167 -2.301 14.2
-2.301 -3.167 16.33
-3.167 -2.301 17.04
-2.301 -3.167 19.17
-3.167 -2.301 18.46
-2.301 -3.167 20.59
-3.167 -2.301 21.3
-2.301 -3.167 23.43
-3.167 -2.301 22.72
-2.301 -3.167 24.85
-3.167 -2.301 25.56
-2.301 -3.167 27.69
-3.167 -2.301 26.98
-2.301 -3.167 29.11
-3.167 -2.301 29.82
-1.21 -3.723 0
-1.21 -3.723 1.42
0 -3.914 3.55
-1.21 -3.723 4.26
0 -3.914 6.39
-1.21 -3.723 5.68
0 -3.914 7.81
-1.21 -3.723 8.52
0 -3.914 10.65
-1.21 -3.723 9.94
0 -3.914 12.07
-1.21 -3.723 12.78
0 -3.914 14.91
-1.21 -3.723 14.2
0 -3.914 16.33
-1.21 -3.723 17.04
0 -3.914 19.17
-1.21 -3.723 18.46
0 -3.914 20.59
-1.21 -3.723 21.3
0 -3.914 23.43
-1.21 -3.723 22.72
0 -3.914 24.85
-1.21 -3.723 25.56
0 -3.914 27.69
-1.21 -3.723 26.98
0 -3.914 29.11
-1.21 -3.723 29.82
1.21 -3.723 0
1.21 -3.723 1.42
2.301 -3.167 3.55
1.21 -3.723 4.26
2.301 -3.167 6.39
1.21 -3.723 5.68
2.301 -3.167 7.81
1.21 -3.723 8.52
2.301 -3.167 10.65
1.21 -3.723 9.94
2.301 -3.167 12.07
1.21 -3.723 12.78
2.301 -3.167 14.91
1.21 -3.723 14.2
2.301 -3.167 16.33
1.21 -3.723 17.04
2.301 -3.167 19.17
1.21 -3.723 18.46
2.301 -3.167 20.59
1.21 -3.723 21.3
2.301 -3.167 23.43
1.21 -3.723 22.72
2.301 -3.167 24.85
1.21 -3.723 25.56
2.301 -3.167 27.69
1.21 -3.723 26.98
2.301 -3.167 29.11
1.21 -3.723 29.82
3.167 -2.301 0
3.167 -2.301 1.42
3.723 -1.21 3.55
3.167 -2.301 4.26
3.723 -1.21 6.39
3.167 -2.301 5.68
3.723 -1.21 7.81
3.167 -2.301 8.52
3.723 -1.21 10.65
3.167 -2.301 9.94
3.723 -1.21 12.07
3.167 -2.301 12.78
3.723 -1.21 14.91
3.167 -2.301 14.2
3.723 -1.21 16.33
3.167 -2.301 17.04
3.723 -1.21 19.17
3.167 -2.301 18.46
3.723 -1.21 20.59
3.167 -2.301 21.3
3.723 -1.21 23.43
3.167 -2.301 22.72
3.723 -1.21 24.85
3.167 -2.301 25.56
3.723 -1.21 27.69
3.167 -2.301 26.98
3.723 -1.21 29.11
3.167 -2.301 29.82
2.301 3.167 2.13
-2.301 -3.167 2.13
0 -3.914 2.13
-3.723 -1.21 2.13
0 3.914 2.13
-2.301 3.167 2.13
-3.723 1.21 2.13
2.301 -3.167 2.13
3.723 -1.21 2.13
  

#Definition of the planewave basis set
 ecut   6.0              # Maximum kinetic energy cutoff (Hartree)
 ecutsm   0.5            # Smoothing energy needed for lattice paramete
                         # optimization.  This will be retained for
                         # consistency throughout.
#Definition of the k-point grid
kptopt   1               # Use symmetry and treat only inequivalent points
ngkpt   4 4 4            # 4x4x4 Monkhorst-Pack grid
nshiftk   1              # Use one copy of grid only (default)
shiftk   0.0 0.0 0.5     # This choice of origin for the k point grid
                         # preserves the hexagonal symmetry of the grid,
                         # which would be broken by the default choice.
            

#Definition of the SCF procedure
diemac   9.0             # Model dielectric preconditioner
iscf   5                 # Use conjugate-gradient SCF cycle
nstep   40               # Maxiumum number of SCF iterations
tolvrs   1.0d-18         # Strict tolerance on (squared) residual of the
                         # SCF potential needed for accurate forces and
                         # stresses in the structural optimization, and
                         # accurate wave functions in the RF calculations