[Pw_forum] "Wrong atomic coordinates" message

Tone Kokalj tone.kokalj at ijs.si
Thu Sep 13 14:50:09 CEST 2007

On Thu, 2007-09-13 at 05:30 -0700, Roberto G. A. Veiga wrote:
> Dear Paolo:
> yes, I saw that. I don't know what happened, since I have had a look
> at that structure with RASMOL and it was ok. It's likely I made some
> stupid mistake when I put it inside the PW input file.

With RASMOL you saw the "molecule": read this as "a chunck of nanotube
that is larger than the unitcell". And there is nothing wrong with your

Note that in your input A=4.32, but the x coordinates in your input span
the range between 0 -- 7.2 angstroms (why: see above). Therefore either
"cut the atoms with large x values" or enlarge the A parameter thus
making the supercell.

Regards, Tone 

More information about the users mailing list