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Re: [abinit-forum] problem PAW densitiy file processing (den -> xsf) with cut3d

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] problem PAW densitiy file processing (den -> xsf) with cut3d
Date: Wed, 18 Oct 2006 11:48:02 +0200
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Hi,

Those stars are the standard behavior of fortran when numbers takes
more place than what the format allow. For instance this frequently
happens on file format where only positive numbers are expected and
ones try to write a negative one. In your case a solution would be to
modify the format string that command the writing of the density file.

regards

PMA

On 10/18/06, Pascal Rausch <rausch@physik.rwth-aachen.de> wrote:

Hi,

recently I created a Ge PAW Potential using the Vanderbilt USPP
generator. To create this potential I followed Abinit Tutorial.
Yesterday I wanted to manipulate the density file and export the data
into the Xcrysden xsf format.

Strangely the xsf file contains "*" on places where numbers should be
expected.

e.g.:

.34895E-01.21690E-01.88382E-02******************************
********************.88382E-02.21690E-01.34895E-01.46076E-01
.53625E-01.57018E-01.56584E-01.53212E-01.48101E-01.42681E-01
.37733E-01.33492E-01.29987E-01.27190E-01.25068E-01.23582E-01
.22701E-01.22408E-01.22701E-01.23582E-01.25068E-01.27190E-01
.29987E-01.33492E-01.37733E-01.42681E-01.48101E-01.53212E-01
.56584E-01.57018E-01.53625E-01.46076E-01.34895E-01.27926E-01
.15468E-01.43339E-02****************************************
.43339E-02.15468E-01.27926E-01.39436E-01.48079E-01.52884E-01
.53815E-01.51499E-01.46983E-01.41564E-01.36409E-01.31909E-01
.28155E-01.25126E-01.22781E-01.21074E-01.19961E-01.19409E-01
.19409E-01.19961E-01.21074E-01.22781E-01.25126E-01.28155E-01
.31909E-01.36409E-01.41564E-01.46983E-01.51499E-01.53815E-01
.52884E-01.48079E-01.39436E-01.27926E-01.24138E-01.13307E-01
.43339E-02******************************.43339E-02.13307E-01

(My Abinit Version is 4.6.5)

Using the Tutorial PAW potentials e.g. Carbon this did not happen.

Has anybody an idea why this occurs or what to do?

Yours sincerely,

Pascal Rausch

--
Pierre-Matthieu Anglade

problem PAW densitiy file processing (den -> xsf) with cut3d, Pascal Rausch, 10/18/2006
- Re: [abinit-forum] problem PAW densitiy file processing (den -> xsf) with cut3d, Anglade Pierre-Matthieu, 10/18/2006
- Re: [abinit-forum] problem PAW densitiy file processing (den -> xsf) with cut3d, Matthieu Verstraete, 10/18/2006
- Re: [abinit-forum] problem PAW densitiy file processing (den -> xsf) with cut3d, Xavier Gonze, 10/18/2006
  - Re: [abinit-forum] problem PAW densitiy file processing (den -> xsf) with cut3d, Marc Torrent, 10/18/2006