[Wien] x nn invalid null command.

Vit vitruss at gmail.com
Fri Sep 3 06:52:03 CEST 2010


Dear Wien2k users,
We are new to using wien and now on fresh wien install we have some problems.

After folowing manual on page 24 and starting x nn here is the line (Invalid null command.), which is realy confusing.
Here is the output:

Commandline: x nn
Program input is: "2 "

Invalid null command.
STOP NN ENDS
  specify nn-bondlength factor: (usually=2) [and optionally dlimit (about 1.d-5)]
  DSTMAX: 20.000000000000000
  NAMED ATOM: Ti1 Z changed to IATNR+999 to determine equivalency

  ATOM 1 Ti1 ATOM 2 C
  RMT( 1)=2.09000 AND RMT( 2)=1.85000
  SUMS TO 3.94000 LT. NN-DIST= 4.08937

  ATOM 2 C ATOM 1 Ti1
  RMT( 2)=1.85000 AND RMT( 1)=2.09000
  SUMS TO 3.94000 LT. NN-DIST= 4.08937
0.0u 0.0s 0:00.00 0.0% 0+0k 0+32io 0pf+0w

  At the same time there is nothing wrong in :log.
Could you please help we to find this error?
With best regards,
Koroteev Victor.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100903/78defc8d/attachment.htm>


More information about the Wien mailing list