Dear All
I have run into a strange behaviour with the following input
propane.nw
==
memory stack 1500 mb heap 1000 mb global 1000 mb
start propane
geometry units angstrom
symmetry c2v
load propane.xyz
end
basis
end
dft
XC slater pw91lda
vectors output propane.movecs
end
task dft
dplot
TITLE DENSITY
vectors propane.movecs
LimitXYZ units bohr
6.0 6.0 200
6.0 6.0 200
6.0 6.0 200
spin total
gaussian
output density.cube
end
task dplot
==
with the xyz file
propane.xyz
=
11
propane
C 0.0000 0.5863 0.0000
C 1.2681 0.2626 0.0000
C 1.2681 0.2626 0.0000
H 0.0000 1.2449 0.8760
H 0.0003 1.2453 0.8758
H 2.1576 0.3743 0.0000
H 2.1576 0.3743 0.0000
H 1.3271 0.9014 0.8800
H 1.3271 0.9014 0.8800
H 1.3271 0.9014 0.8800
H 1.3272 0.9014 0.8800
=
running nwchem with the above input
fails in a strange way
the autoz procedure arrives at a species with 22 atoms!
the output is to big to include
the version of nwchem is 6.8.15
any assistance will be appreciated.
Regards
Moritz
