[ase-users] ASE and ABINIT Calculator

[Marcin Dulak]

On 09/15/12 17:06, Hesam wrote:
> Dear All,
>
> I am a beginner in ASE and trying to use ABINIT DFT code from ASE. MY 
> OS is UBUNTU.
> I have downloaded ABINIT binary code and extract it in the 
> /home/work/abinit-5.4.3 and try to export following variables
ubuntu provides his own abinit package:
sudo apt-get install abinit
> *
> export ABINIT_SCRIPT=/home/work/abinit.py
> *
> *export ABINIT_PP_PATH=/home/work/abinit-5.3.4/tests/Psps_for_test*
>
> And in the abinit.py which is /home/work/ in I have
> *import os
> abinit = '/home/work/abinit-5.3.4'
> *
this needs to be the full path to the executable (on ubuntu: 
/usr/bin/abinis)
> *exitcode = os.system('%s < %s.files > %s.log' % (abinit, label, label))
> *
> However when I try to run simple Si bulk simulation I get following error:
>
> /Traceback (most recent call last):
>   File "Test_ASE_Abinit.py", line 21, in <module>
>     e = bulk.get_potential_energy()
>   File "/usr/lib/python2.7/dist-packages/ase/atoms.py", line 548, in 
> get_potential_energy
>     return self._calc.get_potential_energy(self)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/abinit.py", 
> line 204, in get_potential_energy
>     self.update(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/abinit.py", 
> line 103, in update
>     self.initialize(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/abinit.py", 
> line 199, in initialize
> *    raise RuntimeError('No pseudopotential for %s!' % symbol)
> RuntimeError: No pseudopotential for Si!*/
>
> *It seems that it couldn't find the pseudo-potential despite I have it 
> in the folder, I also tried for aluminum and get the same error.*
the pseudopotentials directories must be in the path, something like:
export    ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/LDA_FHI
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_FHI:$ABINIT_PP_PATH
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/LDA_HGH:$ABINIT_PP_PATH
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/LDA_PAW:$ABINIT_PP_PATH
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/LDA_TM:$ABINIT_PP_PATH
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_FHI:$ABINIT_PP_PATH
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_HGHK:$ABINIT_PP_PATH
export 
ABINIT_PP_PATH=${HOME}/abinit-pseudopotentials-2/GGA_PAW:$ABINIT_PP_PATH
and those directories contain the pseudopotential files available from 
http://www.abinit.org/downloads/psp-links/pseudopotentials
The easiest way, as abinit does not provide tar archives of 
psedopotentials, is to download
and unpack the following archive 
http://wiki.fysik.dtu.dk/abinit-files/abinit-pseudopotentials-2.tar.gz
Moreover, the ASE interface to abinit searches for FHI pseudopotentials 
by default and
if you run GGA and GGA pseudopotential is not found the LDA one is used.
Use pps calculator keyword 
(https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/abinit.py)
to select other pseudopotentials. The supported ones are: 'fhi', 'hgh', 
'hgh.sc', 'hgh.k', 'tm', 'paw'

Best regards,

Marcin

>
> Please help me with this problem.
> Many Thanks
> Hesam
>
> <mailto:ase-users at listserv.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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