ABINIT Discussion Forums

Hi all,

I am calculating the band structure of a silicon nanowire and with my input file I have the following error:

inarray.F90.192:ERROR
There is a problem with the input file : maybe a disagreement between the declared dimension of the array,
Action : correct your input file !

I can run the file successfully if I set ndtset to 1, but gives me an error if I try to include the second step to output the band structure

Thanks for the help in advance.
Chris

My input file:

ndtset 2

kptopt1 1
nshiftk1 1
chkprim1 0
shiftk1 0.0 0.0 0.0
chksymbreak1 0
ngkpt1 4 4 24
prtden1 1
toldfe1 1.0d-6

iscf2 -2
getden2 -1
kptopt2 -3
chksymbreak2 0
chkprim2 0
nband2 91
ndivk2 100
kptbounds2 0.0 0.0 0.0
0.0 0.0 1.0
tolwfr2 1.0d-16
enunit2 1
prtbltztrp2 1


#optimized cell characteristics
ixc 11 #GGA pf Perdew, Berke, and Ernzerhof
diemac 12.0
ecut 18
nstep 200
optforces 1
#cell definition

acell 25 25 17.772949
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
natom 68
ntypat 2
znucl 1 14
typat 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2
xcart
9.7130860 18.091335 13.329712
13.340974 11.807648 13.329712
16.968862 5.5239620 13.329712
6.0851980 11.807648 13.329712
9.7130860 5.5239620 13.329712
2.4573100 5.5239620 13.329712
16.968862 16.571886 12.792506
19.280869 12.567372 12.792506
2.4573100 16.571886 12.792506
0.1453030 12.567372 12.792506
12.025093 0.0000000 12.792506
7.4010790 0.0000000 12.792506
7.4010790 19.426172 12.385839
16.968862 2.8542860 12.385839
19.280869 6.8588000 12.385839
12.025093 19.426172 12.385839
2.4573100 2.8542860 12.385839
0.1453030 6.8588000 12.385839
16.968862 13.902210 11.848633
9.7130860 13.902210 11.848633
13.340974 7.6185240 11.848633
2.4573100 13.902210 11.848633
6.0851980 7.6185240 11.848633
9.7130860 1.3348370 11.848633
16.968862 13.902210 7.405395
9.7130860 13.902210 7.405395
13.340974 7.6185240 7.405395
2.4573100 13.902210 7.405395
6.0851980 7.6185240 7.405395
9.7130860 1.3348370 7.405395
3.7731910 2.0945620 6.868189
0.1453030 8.3782480 6.868189
6.0851980 18.666448 6.868189
13.340974 18.666448 6.868189
15.652981 2.0945620 6.868189
19.280869 8.3782480 6.868189
9.7130860 -1.334838 6.461523
0.1453030 15.237048 6.461523
19.280869 15.237048 6.461523
6.0851980 15.996772 5.924316
9.7130860 9.7130860 5.924316
16.968862 9.7130860 5.924316
13.340974 3.4294000 5.924316
13.340974 15.996772 5.924316
2.4573100 9.7130860 5.924316
6.0851980 3.4294000 5.924316
13.340974 3.4294000 1.481079
13.340974 15.996772 1.481079
9.7130860 9.7130860 1.481079
2.4573100 9.7130860 1.481079
6.0851980 15.996772 1.481079
6.0851980 3.4294000 1.481079
16.968862 9.7130860 1.481079
9.7130860 20.761010 0.943873
19.280869 4.1891240 0.943873
0.1453030 4.1891240 0.943873
13.340974 0.7597240 0.537206
0.1453030 11.047924 0.537206
3.7731910 17.331610 0.537206
6.0851980 0.7597240 0.537206
19.280869 11.047924 0.537206
15.652981 17.331610 0.537206
13.340974 11.807648 0
2.4573100 5.5239620 0
9.7130860 5.5239620 0
9.7130860 18.091335 0
6.0851980 11.807648 0
16.968862 5.523962 0

You should use if you are calculating only one BZ segment from 0,0,0 to 0,0,1. The value -3 assumes three segments, i.e. kptbounds2 should be followed by 4 k-points.

That solves it, thanks so much for the help!
Chris