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[Quan Phung Manh <manhquank9@gmail.com>]

Hi
I calculated CO molecule in a big box and the result is very good (1.128 Angstrom of bond length).

I have just tried to calculate NH4+ (for testing only). This is the input file

# NH4+ molecule in a big box

#Definition of the unit cell
acell 10 10 10 Angstrom

#Definition of the atom types
ntypat 2          # There is two types of atoms
znucl 7 1         # N and H                         

#Definition of the atoms
natom 5           # There are two atoms
typat 1 2 2 2 2         

xangst  
-0.741    0.118   -0.054  
-0.741    1.188   -0.054  
 0.267   -0.239   -0.054  
-1.246   -0.239    0.820  
-1.246   -0.239   -0.927 

#Definition of the planewave basis set
ecut 40.0         # Maximal kinetic energy cut-off, in Hartree, just for testing

#Definition of the k-point grids
nkpt 1            # Only one k point is needed for isolated system,
                  # taken by default to be 0.0 0.0 0.0

#Definition of the SCF procedure
nstep 100         # Maximal number of SCF cycles
toldfe 1.0d-6 
diemac 2.0

# Ion NH4+
occopt 0
charge +1
nband  6
occ    2   2   2   2   0   0        # 5 electrons of N and 3 electrons of H

ABINIT run well. But I wonder if there is error in this input (from the line # Ion NH4+). Can you help me? Thank you.

-- 
Quan Phung Manh
Khoa Hoá học - ĐH Khoa học tự nhiên - 19 Lê Thánh Tông Hà Nội
ĐT: 01663 922 302