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- From: Matthieu Verstraete <verstraete@pcpm.ucl.ac.be>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] about cut3d and XSF format
- Date: Wed, 05 Oct 2005 18:48:18 +0200 (MEST)
Xcrysden is also very picky about some lines in the file. The parser does ok,
but if the number of lines is wrong, if the terminating field is not there,
or
if the number of real elements in the density block is wrong it crashes
rather
than telling you. Also, xcrysden supposes that your data is not periodic,
actually, and that the border points of the unit cell are all there (ie
points
0 and N in all directions - check the docs for details). Hence check the
correspondence between the announced and actual grid sizes (they must
correspond but the data shown is not wrapped automatically - see the code of
wffile.F90 at the xcrysden output option for more info).
Matthieu
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- RE: [abinit-forum] about cut3d and XSF format, Rick.Morgans, 10/05/2005
- RE: [abinit-forum] about cut3d and XSF format, m-takahashi, 10/05/2005
- Re: [abinit-forum] about cut3d and XSF format, Nuno A. G. Bandeira, 10/05/2005
- Re: [abinit-forum] about cut3d and XSF format, Nuno A. G. Bandeira, 10/05/2005
- Re: [abinit-forum] about cut3d and XSF format, Matthieu Verstraete, 10/05/2005
- Re: [abinit-forum] about cut3d and XSF format, Nuno A. G. Bandeira, 10/05/2005
- <Possible follow-up(s)>
- RE: [abinit-forum] about cut3d and XSF format, Rick.Morgans, 10/06/2005
- the phonon calculation with PAW, Sun ShaoRui, 10/06/2005
- Re: [abinit-forum] the phonon calculation with PAW, Xavier Gonze, 10/06/2005
- the phonon calculation with PAW, Sun ShaoRui, 10/06/2005
- RE: [abinit-forum] about cut3d and XSF format, Rick.Morgans, 10/14/2005
- RE: [abinit-forum] about cut3d and XSF format, m-takahashi, 10/05/2005
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