Dear NWChem users,
I am trying to do something apparently quite simple: use the LOAD directive to load cartesian coordinates from an external .xyz file (methane.xyz). This is the input file:
START input_nwchem
GEOMETRY units angstrom
load methane.xyz
END
BASIS
* library 3-21g file /usr/local/nwchem/data/libraries/
END
DFT
xc xpbe96 1.0 \
pw91lda local 1.0 \
cpbe96 nonlocal 1.0
direct
iterations 150
grid fine
disp vdw 2
END
DRIVER
loose
maxiter 150
END
TASK dft optimize
NWChem reads the external file but it then stops, with no error message:
NWChem Input Module
-------------------
3-21G PBE-D optimization
------------------------
in geom_external_input
in geom_read_file_xyz
in test geom_selection
id,resi,tag,rtag 1 1 C UNK
testing for id
out geom_selection
in test geom_selection
id,resi,tag,rtag 2 1 H UNK
testing for id
out geom_selection
in test geom_selection
id,resi,tag,rtag 3 1 H UNK
testing for id
out geom_selection
in test geom_selection
id,resi,tag,rtag 4 1 H UNK
testing for id
out geom_selection
in test geom_selection
id,resi,tag,rtag 5 1 H UNK
testing for id
out geom_selection
n= 5
C 0.0000000000000000 0.0000000000000000 0.0000000000000000
H 0.0000000000000000 0.0000000000000000 1.0890000000000000
H 1.0267189999999999 0.0000000000000000 -0.36299999999999999
H -0.51336000000000004 -0.88916499999999998 -0.36299999999999999
H -0.51336000000000004 0.88916499999999998 -0.36299999999999999
fname=methane.xyz
format=xyz
resi range
Any suggestions?
Thanks in advance,
Devis Di Tommaso
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