[ase-users] [gpaw-users] Fwd: Dacapo

[Marcin Dulak]

Hi Fabio,

Karsten Wedel Jacobsen wrote:
>
>
> Dear Fabio.
>
> I am forwarding your questions to the GPAW user list in the hope that 
> somebody there can help you. Please register for the list so that you 
> can send and receive messages.
>
> May I suggest that you switch to the real-space code GPAW? Dacapo 
> should still be working but it is not developed any more.
>
> Best regards,
> Karsten
>
> Start på videresendt besked:
>
>> *Fra: *fabio.lima <fabio.lima at ufms.br <mailto:fabio.lima at ufms.br>>
>> *Emne: **Dacapo*
>> *Dato: *24. sep. 2011 16.47.21 CEST
>> *Til: *Karsten Wedel Jacobsen <kwj at fysik.dtu.dk 
>> <mailto:kwj at fysik.dtu.dk>>
>>
>> Dear Prof. Karsten Wedel Jacobsen
>>
>> I am a doctoral student at the Federal University of Mato Grosso do 
>> Sul,Campo Grande, Mato Grosso do Sul, Brazil, led 
>> by Prof.. Dr. Gilberto Maia
>>
>> Teacher I admire your work using computational calculations.
>>
>> Teacher does not know whether you will clear my doubt and if I 
>> can answer orrefer someone thank you.
>>
>> Currently developing projects in the catalyst for oxygen reduction.
>>
>> I like to use ASE, Dacapo to correlate experimental data in the future.
>>
>> Some of the routines Dacapo not run, I'm using Ubuntu Linux on 
>> a 11 Core I764bit python 2.7 and the environment according to 
>> the instructions on thepage of the DaCapo code will run 
>> on 64-bit python> 2.4.
maybe you can try GPAW as Karsten suggests: here as the installation 
instructions 
https://wiki.fysik.dtu.dk/gpaw/install/Linux/Ubuntu_ppa.html#ubuntupackage

About dacapo: in oder to use the compiled dacapo fortran program on your 
system you need to use the jacapo interface: 
https://wiki.fysik.dtu.dk/ase/ase/calculators/jacapo.html
Here is a fairly recent thread about compliling dacapo on ubuntu: 
https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-September/001210.html
The information about installing the required ubuntu packages can be 
found here: 
https://listserv.fysik.dtu.dk/pipermail/campos/2010-June/002635.html
and https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-March/000966.html
Additional information about installing dacapo.run script: 
https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-February/000929.html

Best regards,

Marcin
>>
>> Dr. Karsten is a solution to these routines for compatibility this 
>> setting?
>>
>> What is the Linux configuration and processor that you can direct 
>> me to the installation routines ASE, Dacapo.
>>
>> Graciously
>>
>>  
>> Fábio de Lima
>> Chemistry Department - UFMS
>> Phone: 55 (67) 3345-3596
>> Cellular: 55 (67) 9639-1338
>
>  
> Karsten Wedel Jacobsen
> Professor
> CAMD
> DTU Physics
>  
>
> Technical University of Denmark
>
> Department of Physics
> Fysikvej
> Building 307
> 2800  Kongens Lyngby
> Direct +45 45253186
> kwj at fysik.dtu.dk <mailto:kwj at fysik.dtu.dk>
> www.fysik.dtu.dk <http://www.fysik.dtu.dk/>
>
>  
>
>
>
>


-- 
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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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