ABINIT Discussion Forums

Hi,

I'm trying to obtain the band diagram of ZnO in a wurtzite structure. I've just modified tutorial 3.5 and added some details on the structure as per my input file below. Unfortunately what is returned is the error :

At line 198 of file ioarr.F90 (unit = 9, file = 'p��')
Fortran runtime error: File 't3xi_DS1_DEN' does not exist

#k point initalizations

kptopt1 1
nshiftk1 2
shiftk 3.0 3.0 2.0
3.0 3.0 2.0
ngkpt1 6 6 4
prtden1 1
toldfe 1.0d-6

#band structure

iscf -2
getden2 -1
kptopt2 -3
nband2 8
ndivk2 10 12 17
kptbounds2 0.5 0.0 0.0
0.0 0.0 0.0
0.0 0.5 0.5
1.0 1.0 1.0
tolwfr2 1.0d-12
enunit2 1


#Common values

acell 3.22 3.22 5.2
angdeg 90 90 120
spgroup 186
brvltt -1
natom 36
natrd 4
ntypat 2
typat 1 1 2 2
znucl 30 8
xred
0.3333 0.6667 0.
0.3333 0.6667 0.375
-0.3333 0.6667 0.
-0.3333 0.6667 0.375

ecut 10

nstep 10
diemac 12.0

I'm not so sure about the reduced coordinates because the CIF file for ZnO only comes with 2 atoms but I'm trying to reproduce a result with 4 atoms. Is that the issue? Any help is greatly obliged.

Hi,

It is a simple error in your input file : you forgot to append the number of the dateset to some variables :



should become



It is the last keyword (iscf -2) that made abinit think it required a density file to start the first part of the calculation, thus resulting in the error you saw.

Ahh, how careless of me. Thanks jolafc..