[gpaw-users] Bader analysis

[Marcin Dulak]

On 05/22/12 18:19, Vladislav Ivanistsev wrote:
> I've tried both 'bader' and 'sh bader' commands on Linux (64bit), 
> Windows and Mac. On linux, the first returns: "bader: command not 
> found", the second - 'bader: 4: Syntax error: word unexpected 
> (expecting ")")'. Similar on Win and Mac.
On linux, the first returns: "bader: command not found"
means that bader is not in the path.
export PATH=pathtobaderdir:${PATH}

Best regards,

Marcin

>
> ) don't know if i have any shell wrapper
>
> On Tue, May 22, 2012 at 11:00 AM, Marcin Dulak 
> <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>
>     Hi,
>
>     `bader` is available from http://theory.cm.utexas.edu/bader/ as a
>     compiled executable
>     (http://theory.cm.utexas.edu/bader/download/bader_lnx_64.tar.gz),
>     i think only for 64-bit machines. Is it a kind of shell wrapper
>     that you are executing?
>
>     Marcin
>
>
>     On 05/22/12 16:31, Vladislav Ivanistsev wrote:
>>     Dear all,
>>
>>     Often I have an error executing as "sh bader": bader: 4: Syntax
>>     error: word unexpected (expecting ")")
>>
>>     or 'bader: 1: Syntax error: "(" unexpected', when compiled from
>>     source.
>>
>>     I do remember, that at some machines the same bader worked, while
>>     at others id didn't. Does anyone know what could be the reason
>>     and how to fix this behavior?
>>
>>     Regards,
>>     Vladislav
>>
>>     On Fri, Jan 6, 2012 at 6:58 AM, Marcin Dulak
>>     <Marcin.Dulak at fysik.dtu.dk <mailto:Marcin.Dulak at fysik.dtu.dk>> wrote:
>>
>>         Hi,
>>
>>         i think it's because you need also the bader executable
>>         (http://theory.cm.utexas.edu/bader/)
>>
>>         Best regards,
>>
>>         Marcin
>>
>>
>>         Vladislav Ivanistsev wrote:
>>
>>             With ASE and GPAW installed on ubuntu 11.04 followed the
>>             tutorial:
>>             https://wiki.fysik.dtu.dk/ase/ase/dft/bader.html, and got
>>             'bader: command not found'. Some time ago I did Bader
>>             analysis, but the command does not work in this time.
>>             Does someone has a notion, why?
>>             Gratefully,
>>             Vladislav Ivanistsev
>>             University of Tartu
>>
>>
>>
>>
>
>
>     -- 
>     ***********************************
>
>     Marcin Dulak
>     Technical University of Denmark
>     Department of Physics
>     Building 307, Room 229
>     DK-2800 Kongens Lyngby
>     Denmark
>     Tel.: (+45) 4525 3157
>     Fax.: (+45) 4593 2399
>     email:Marcin.Dulak at fysik.dtu.dk  <mailto:Marcin.Dulak at fysik.dtu.dk>
>
>     ***********************************
>
>


-- 
***********************************

Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

***********************************

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