ABINIT Discussion Forums

Dear All,

I am new to abinit. I need to declare the full In2O3 unit cell (80 atoms) and prevent abinit to do any symmetry operations. May you please check if there is any mistake in this file regarding the input structure? thanks


# Definition of the unit cell
acell 19.122515 19.122515 19.122515
angdeg 90.000000 90.000000 90.000000
rprim
1 0 0
0 1 0
0 0 1
chkprim 0

#Definition of the atom types
ntypat 2
znucl 49 8

# Definition of the atoms
natom 80
typat 32*1 48*2
xred
0.000000 0.000000 0.000000
0.283300 0.000000 0.250000
0.500000 0.000000 0.500000
0.000000 0.500000 0.500000
0.500000 0.500000 0.000000
0.500000 0.500000 0.500000
0.000000 0.500000 0.000000
0.500000 0.000000 0.000000
0.000000 0.000000 0.500000
0.216700 0.000000 0.750000
0.716700 0.500000 0.250000
0.783300 0.500000 0.750000
0.250000 0.283300 0.000000
0.750000 0.216700 0.000000
0.250000 0.716700 0.500000
0.750000 0.783300 0.500000
0.000000 0.250000 0.283300
0.000000 0.750000 0.216700
0.500000 0.250000 0.716700
0.500000 0.750000 0.783300
0.716700 0.000000 0.750000
0.783300 0.000000 0.250000
0.283300 0.500000 0.750000
0.216700 0.500000 0.250000
0.750000 0.716700 0.000000
0.250000 0.783300 0.000000
0.750000 0.283300 0.500000
0.250000 0.216700 0.500000
0.000000 0.750000 0.716700
0.000000 0.250000 0.783300
0.500000 0.750000 0.283300
0.500000 0.250000 0.216700
0.095700 0.359100 0.132000
0.404300 0.640900 0.632000
0.904300 0.859100 0.368000
0.595700 0.140900 0.868000
0.132000 0.095700 0.359100
0.632000 0.404300 0.640900
0.368000 0.904300 0.859100
0.868000 0.595700 0.140900
0.359100 0.132000 0.095700
0.640900 0.632000 0.404300
0.859100 0.368000 0.904300
0.140900 0.868000 0.595700
0.904300 0.640900 0.868000
0.595700 0.359100 0.368000
0.095700 0.140900 0.632000
0.404300 0.859100 0.132000
0.868000 0.904300 0.640900
0.368000 0.595700 0.359100
0.632000 0.095700 0.140900
0.132000 0.404300 0.859100
0.640900 0.868000 0.904300
0.359100 0.368000 0.595700
0.140900 0.632000 0.095700
0.859100 0.132000 0.404300
0.595700 0.859100 0.632000
0.904300 0.140900 0.132000
0.404300 0.359100 0.868000
0.095700 0.640900 0.368000
0.632000 0.595700 0.859100
0.132000 0.904300 0.140900
0.868000 0.404300 0.359100
0.368000 0.095700 0.640900
0.859100 0.632000 0.595700
0.140900 0.132000 0.904300
0.359100 0.868000 0.404300
0.640900 0.368000 0.095700
0.404300 0.140900 0.368000
0.095700 0.859100 0.868000
0.595700 0.640900 0.132000
0.904300 0.359100 0.632000
0.368000 0.404300 0.140900
0.868000 0.095700 0.859100
0.132000 0.595700 0.640900
0.632000 0.904300 0.359100
0.140900 0.368000 0.404300
0.859100 0.868000 0.095700
0.640900 0.132000 0.595700
0.359100 0.632000 0.904300

to break ALL symmetries use nsym -1 (but this will require more kpoints and CPU time - it is so when using kptrlen and prtkpt 1 - for other kpoints settings maybe too - check it by test run and look at *.out file). It seems that all is OK (but I can't check xred - to do this plot your structure in e.g. Diamond via *.xyz format and check all interatomic distances are correct).
If you perform geom. optim., then toldfe 10-12 is required.

Best wishes.