ABINIT Discussion Forums

Dear All,

I am calculating the band gap of TiO2 crystal with some O defects. But the calculation stopped accidentally. I can see the output file as follow:

Number of points in the IBZ : 518
Reduced Coordinates and Weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00058
2) 0.00000000E+00 0.00000000E+00 -8.33333333E-02 0.00116
3) -8.33333333E-02 -8.33333333E-02 -8.33333333E-02 0.00231
4) -8.33333333E-02 -8.33333333E-02 0.00000000E+00 0.00116
5) 8.33333333E-02 0.00000000E+00 0.00000000E+00 0.00116
6) 8.33333333E-02 0.00000000E+00 -8.33333333E-02 0.00231

....
....
459) 3.33333333E-01 -8.33333333E-02 5.00000000E-01 0.00116
460) 2.50000000E-01 -8.33333333E-02 5.00000000E-01 0.00116
461) 1.66666667E-01 -8.33333333E-02 5.00000000E-01 0.00116
462) 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00116
463) 0.00000000E+00 -8.33333333E-02 5.00000000E-01 0.00116


It stopped here. Could you give some advices? Thank you very much.
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>

The following is the input file:

ptdriver 3
gwcalctyp 28
nband 400
ecuteps 17.0
ecutwfn 17.0
#nfreqim 4
#nfreqre 10
#freqremax 1.0
awtr 1 # Note : the default awtr 1 is better

#Definition of occupation numbers
chkprim 0
acell 17.336 8.668 11.165

rprim 1.0 0.0 0.0 # FCC primitive vectors (to be scaled by acell)
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 2
znucl 8 22

#Definition of the atoms
natom 23
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2
xred
0.1523998693948630 0.3047997387897260 0.0000000000000000
0.3476001306051370 0.6952002612102740 0.0000000000000001
0.0976001306051372 0.8047997387897260 0.2500000000000000
0.4023998693948630 0.1952002612102740 0.2500000000000000
0.6523998693948631 0.3047997387897260 0.0000000000000000
0.8476001306051370 0.6952002612102740 0.0000000000000001
0.5976001306051370 0.8047997387897260 0.2500000000000000
0.9023998693948632 0.1952002612102740 0.2500000000000000
0.1523998693948630 0.3047997387897260 0.5000000000000000
0.0976001306051372 0.8047997387897260 0.7500000000000000
0.4023998693948630 0.1952002612102740 0.7500000000000000
0.6523998693948631 0.3047997387897260 0.5000000000000000
0.8476001306051370 0.6952002612102740 0.5000000000000000
0.5976001306051370 0.8047997387897260 0.7500000000000000
0.9023998693948632 0.1952002612102740 0.7500000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.5000000000000000 0.2500000000000000
0.5000000000000000 0.0000000000000000 0.0000000000000000
0.7500000000000000 0.5000000000000000 0.2500000000000000
0.0000000000000000 0.0000000000000000 0.5000000000000000
0.2500000000000000 0.5000000000000000 0.7500000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
0.7500000000000000 0.5000000000000000 0.7500000000000000
#Definition of the planewave basis set
ecut 20.0

#Definition of the k-point grid
#paral_kgb 1
inclvkb 0
ngkpt 12 12 12
nshiftk 1
shiftk 0.5 0.5 0.5
istwfk 432*1
gwpara 2
#npkpt 126
#Definition of the SCF procedure
nstep 50
toldfe 1.0d-8

prtvol 5
enunit 1


Best regards,

Wang