The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Title: Re: [abinit-forum] natom=3

Hello Larry,

Unless my editor did something funny to your input file, the keyword xcart seems to be in a line after the # sign, so it is not treated by Abinit. Put the xcart keyword on a separate line. Note that anything after the # sign is not considered by Abinit.

Michel


Le 08/05/07 18:37, « Larry E. Johnson » <gridphysics@hotmail.com> a écrit :

I have encountered a strange behavior while doing lesson 1:  I decided to try doing the oxygen atom too, using 08o.pspgth, and it worked ok, but then when I tried making natom=3, typat=1 1 1, etc. for ozone, suddenly abinis.exe can no longer see the keyword xcart.  (I'm using coords like 1.4 0.0 0.0   -1.4 0.0 0.0   0.0 1.2 0.0  in Bohr.)  What's wrong?   
Thanks.
Larry E. Johnson  (files used, attached)

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  Michel Cote                          tel: +1 (514) 343-5628     
  Professeur agrégé                   fax: +1 (514) 343-2071               
  Département de physique 
  Université de Montréal 
  C.P. 6128, succ. Centre-ville 
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca 
  Canada                   www.phys.umontreal.ca/~michel_cote 
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