The ABINIT Users Mailing List ( CLOSED )

[okuno@osa.sci.jri.co.jp]

Dear all.

I am biginner to use Abinit.
I'm first to use this mailing list, and if there are some bad-manners in thie 
mail,
please forgive me.

I'm now trying to lattice oprimization for distorted Perovskite material 
LaGaO_{3} whose space 
group number is 62(Pnma), and contains 20 atoms in unit cell.

For this purpose, I'm now using Abinit4.0 and tried it. But result is 
something wrong.
The calculation is very short (only two minite by 1CPU pen4) 
and I think it must spend time for optimization.The Input file is below. 

Are there something wrong for the lattice optimization calculation for 
LaGaO_{3}? 

Yukihiro Okuno.

# 
ionmov 6
dtion 100.0


#Definition of the unit cell
acell  10.365147  14.683171 10.436957
rprim  1.0  0.0  0.0   
       0.0  1.0  0.0   
       0.0  0.0  1.0

#Definition of the atom types
ntype 3           
znucl 57 31 8  # for La, Ga, O

#Definition of the atoms
natom 20          
type 2 2 2 2 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3              
xred 
    0.00000   0.0       0.5
    0.50000   0.5       0.0
    0.00000   0.5       0.5
    0.50000   0.0       0.0
   -0.009900  0.250    -0.002900
    0.490100  0.250     0.502900
    0.009900  0.750     0.002900
    0.509900  0.750     0.497100
    0.498000  0.250     0.060000
    0.998000  0.250     0.440000
   -0.498000  0.750    -0.060000
    0.002000  0.750     0.560000
    0.229000  0.037000  0.762000
    0.729000  0.463000 -0.262000
   -0.229000  0.537000 -0.762000
    0.271000 -0.037000  1.262000
   -0.229000 -0.037000 -0.762000
    0.271000  0.537000  1.262000
    0.229000  0.463000  0.762000
    0.729000  0.037000 -0.262000

#Definition of the planewave basis set
ecut  10.0         # Maximal kinetic energy cut-off, in Hartree

#Definition of the k-point grid
kptopt 0
nkpt 1 

#Definition of the SCF procedure
nstep  70          # Maximal number of SCF cycles
toldfe 1.0d-6     # Will stop when, twice in a row, the difference 
                  # between two consecutive evaluations of total energy 
                  # differ by less than toldfe (in Hartree) 
diemac 12.0       # Although this is not mandatory, it is worth to
                  # precondition the SCF cycle. The model dielectric
                  # function used as the standard preconditioner
                  # is described in the "dielng" input variable section.
                  # Here, we follow the prescription for bulk silicon.