VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Wed Feb 27 2013 - 16:35:03 CST

Torsten,
  It turns out that this was actually a very small bug, and I was able
to fix it and get correct results after re-testing with your input files.
I will make a new test build of VMD tomorrow or Friday that should
cure this problem for you once and for all.

Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Wed, Feb 27, 2013 at 06:02:58PM +0100, Torsten Kerber wrote:
> Hi,
>
> any news on the CHGCAR plotting?
>
> Best regards,
>
> Torsten
>
> On 7 February 2013 16:17, Torsten Kerber <torsten.kerber_at_gmail.com> wrote:
> > Hi,
> >
> > thank you for the fast answer.
> >
> > I have attached a zip containing the VASP CHGCAR and CONTCAR for a
> > spinel Co2Al4O8.
> > I used "<spin up - spin down>" for loading the CHGCAR.
> >
> > In addition, I send the graphical VMD output (1.9.1, Win7).
> >
> > Best regards,
> >
> > Torsten KERBER
> >
> >
> > On 7 February 2013 16:05, John Stone <johns_at_ks.uiuc.edu> wrote:
> >>
> >> Hi,
> >> If you send me an input file that reproduces the problem, I will
> >> take a look at it and see what I can find out. VMD has definitely
> >> displayed non-orthorhombic density maps correctly in the past, so
> >> this might be specific to something with the VASP reader plugin.
> >>
> >> Cheers,
> >> John Stone
> >> vmd_at_ks.uiuc.edu
> >>
> >> On Thu, Feb 07, 2013 at 03:55:52PM +0100, Torsten Kerber wrote:
> >>> i have loaded a CHGCAR (VASP) for a non-orthorhombic cell (alpha =
> >>> beta = gamma = 60 deg).
> >>> Showing the isosurface as POINTS works well.
> >>> However, when I switch to WIREFRAMES or SOLID SURFACES, the isosurface
> >>> is shown at a "wrong position".
> >>>
> >>> The error does not occur in case of orthorhombic unit cells.
> >>>
> >>> Best regards,
> >>>
> >>> Torsten KERBER
> >>>
> >>> --
> >>> office: +33 4 37 70| 29 85
> >>
> >> --
> >> NIH Center for Macromolecular Modeling and Bioinformatics
> >> Beckman Institute for Advanced Science and Technology
> >> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> >> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> >> http://www.ks.uiuc.edu/Research/vmd/ Fax: 217-244-6078
> >
> >
> >
> > --
> > mobile: +33 7 88 15 28 72
> > office: +33 4 37 70 29 85
>
>
>
> --
> mobile: +33 7 88 15 28 72
> office: +33 4 37 70 29 85 

-- 
NIH Center for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
http://www.ks.uiuc.edu/~johns/           Phone: 217-244-3349
http://www.ks.uiuc.edu/Research/vmd/       Fax: 217-244-6078