[Wien] about file.inst
Kevin.Jorissen at ua.ac.be
Thu Sep 4 11:12:34 CEST 2003
If the number of inequivalent atoms changed due to nn or sgroup, you can generate a new case.inst-file by giving the command
on the command line (and agree to replace the old file, in case it exists).
I *think* that equivalently, this is done by clicking 'save structure - save file and clean up' in the structgen of w2web ??
You must do that before running lstart.
I'm just guessing as to what your problem is, as you provide only minimal information ...
Van: cygeng77 at yahoo.com.cn [mailto:cygeng77 at yahoo.com.cn]
Verzonden: donderdag 4 september 2003 4:12
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: [Wien] about file.inst
In my file.inst the number of inequivalent atom is only get up to 21, I wonder how to largen it?
Do You Yahoo!?
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