From NWChem
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| 8:59:45 AM PST - Sat, Mar 3rd 2012 |
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ZMATRIX
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Hello nwchem users,
I can not figure out what is wrong with my input. As far I know all tags must be unique, so I could use Ti instead of Ti1!?
....
geometry units angstroms
symmetry group C3v
zmatrix
X
Ti1 1 h
B2 1 r 2 90.0
B3 1 r 2 90.0 3 120.0
B4 1 r 2 90.0 3 -120.0
variables
r 0.9578
h 1.9278
end
end
It produces:
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THE 3-D PIECE OF -Z- DATA FOR ATOM = 2 IS NEITHER FLOATING POINT
NOR ALPHANUMERIC OR COULD NOT BE MATCHED WITH A VARIABLE. STOP
IAT= 2 ZMAT= 2 1 0 0 0 0.00000 0.00000 0.00000
------------------------------------------------------------------------
JOB STOPPED
PROGRAM STOP IN - ZDAT -
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CALLS IT QUIT FROM HND_HNDERR 0
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current input line :
16: end
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This error has not yet been assigned to a category
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For more information see the NWChem manual at http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section: No section for this category
0:0: CALLS IT QUIT FROM HND_HNDERR:: 0
(rank:0 hostname:matrix pid:715):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
0: ARMCI aborting 0 (0).
Any suggetions are appreciated
kindly regards
alfred
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