[ase-users] Any calculator add-ons?
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Thu Apr 7 12:01:06 CEST 2011
On Thu, 2011-04-07 at 11:41 +0200, Augustus Low wrote:
> Hi Jess,
>
>
> Thanks for the great tip! =) But now after doing what you do, I don't
> have that error anymore. However this was returned:
Please ask on the gpaw-users mailing list:
https://wiki.fysik.dtu.dk/gpaw/mailinglists.html
and attach your input script and your output text file to the mail.
See you on the gpaw-users ML.
Jens Jørgen
> File "<stdin>", line 1, in <module>
> File "/home/lowt0008/ase/ase/atoms.py", line 494, in
> get_potential_energy
> return self.calc.get_potential_energy(self)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/aseinterface.py", line 32, in get_potential_energy
> self.calculate(atoms, converge=True)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py",
> line 226, in calculate
> self.set_positions(atoms)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py",
> line 301, in set_positions
> spos_ac = self.initialize_positions(atoms)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py",
> line 293, in initialize_positions
> self.wfs.set_positions(spos_ac)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/wavefunctions/fd.py", line 45, in set_positions
> FDPWWaveFunctions.set_positions(self, spos_ac)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/wavefunctions/fdpw.py", line 41, in set_positions
> WaveFunctions.set_positions(self, spos_ac)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/wavefunctions/base.py", line 226, in set_positions
> rank_a = self.gd.get_ranks_from_positions(spos_ac)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/domain.py", line 102, in get_ranks_from_positions
> assert (rnk_ac >= 0).all() and (rnk_ac < self.parsize_c).all()
> AssertionError
>
>
>
> On Thu, Apr 7, 2011 at 5:32 PM, Jess Wellendorff Pedersen
> <jesswe at fysik.dtu.dk> wrote:
> slight correction: nbands of course concerns only the valence
> electrons, i.e. those not included in the GPAW setups...
>
> /Jess
>
> Augustus Low wrote:
> Hi ZhenHua,
>
> When I ran GPAW and tried to calculate the potential
> energy, giving it nbands = 10, the computer returned
> this.
>
> File "<stdin>", line 1, in <module>
> File "/home/lowt0008/ase/ase/atoms.py", line 494, in
> get_potential_energy
> return self.calc.get_potential_energy(self)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/aseinterface.py", line 32, in get_potential_energy
> self.calculate(atoms, converge=True)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py", line 225, in calculate
> self.initialize(atoms)
> File
> "/home/lowt0008/python-2.7/lib/python2.7/site-packages/gpaw/paw.py", line 441, in initialize
> % (nvalence, nbands))
> ValueError: Too few bands! Electrons: 99, bands: 10
>
> Any idea what this means? Also, what does the nbands
> in the GPAW mean?
> I just want to thank you in advance.
>
> Regards,
> Augustus
>
>
> Sorry to trouble you again.
>
>
> On Mon, Apr 4, 2011 at 12:23 AM, ZhenHua Zeng
> <zhenhua.zeng at fysik.dtu.dk
> <mailto:zhenhua.zeng at fysik.dtu.dk>> wrote:
>
> Hi Augustus,
>
> Yes. You need to install the calculators in ASE
> before using
> except EMT, which is like a toy included in the ASE
> package.
>
> Dacapo (Jacapo in ase3) is a total energy program
> based on
> density functional theory.
> It uses a plane wave basis for the valence
> electronic states and
> describes the core-electron interactions with
> Vanderbilt ultrasoft pseudo-potentials (USPP).
> Dacapo has been
> implemented widely in the studies of surface
> physics/chemistry, condensed physics, catalysis
> etc. It have been
> proved to be a reliable code to describe
> the properties in these relevant field.
>
> Besides, GPAW, another DFT code, is a more
> promising code In ASE
> interface.
> It is based on the projector-augmented wave (PAW),
> which is more
> sophisticated than USPP method used in Dacapo.
>
> So for Dacapo and GPAW, we would like to
> recommend the latter
> for your study.
> For more detail, please refer the link below.
>
> https://wiki.fysik.dtu.dk/ase/ase/calculators/calculators.html#module-calculators
>
> Best wishes!
> ZhenHua
> On 2011/4/2 4:12, Augustus Low wrote:
>
>
> Hi Zhenhua,
>
> Meaning with whatever calculators I need, I
> need to install them?
> Besides EMT, are there any other
> calculators that are included in
> the python ase package?
>
> Regards,
> Augustus
>
> On Fri, Apr 1, 2011 at 4:43 AM, ZhenHua
> Zeng
>
> <zhenhua.zeng at fysik.dtu.dk
> <mailto:zhenhua.zeng at fysik.dtu.dk>> wrote:
>
> Hi Augustus,
>
> You need to install them before
> importing and using them.
> You can find the introduction of
> installment in the website
> of codes,
> which are also linked from front page
> of ase
> https://wiki.fysik.dtu.dk/ase/.
>
> Best wishes!
> ZhenHua
>
>
> On 2011/3/31 17:18, Augustus Low wrote:
>
> Hi ZhengHua,
>
> Thank you for your help. Any
> idea how I can import these
> calculators and use them?
> Meaning like the command codes?
>
> Grateful,
> Augustus
>
> On Thu, Mar 31, 2011 at 4:06
> PM, ZhenHua Zeng
> <zhenhua.zeng at fysik.dtu.dk
>
>
> <mailto:zhenhua.zeng at fysik.dtu.dk>>
> wrote:
>
> Hi Augustus,
>
> As much as i know, there
> are few empirical potential
> codes working on ionic
> crystal.
> DFT codes are supposed to
> work well on ionic crystal.
> And there is so much
> variety, such as GPAW or Dacapo etc
> in ASE.
>
> Best wishes!
> ZhenHua
>
> On 2011/3/31 4:23, Augustus
> Low wrote:
>
> Dear all,
>
> I'm trying to
> simulate the potential
> energies for both
> hydroxyapatite and
> fluorapatite. However I'm
> unable to
> calculate their
> potential energies because the
> EMT
> calculator does not
> support the calculations of
> the P,
> F and Ca elements.
> Any idea if other calculators
> can
> help solve this
> problem?
>
> Regards,
> Augustus
>
>
>
> _______________________________________________
> ase-users mailing
> list
>
>
> ase-users at listserv.fysik.dtu.dk <mailto:ase-users at listserv.fysik.dtu.dk>
>
>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
>
> -- ZhenHua Zeng
> Technical University of
> Denmark
> Department of Physics
> Building 307, Room 242
> DK-2800 Kongens Lyngby
> Denmark
>
> Mob.: (+45) 5278 0888 <tel:
> %28%2B45%29%205278%200888>
> Tel.: (+45) 4525 3234 <tel:
> %28%2B45%29%204525%203234>
> Fax.: (+45) 4593 2399 <tel:
> %28%2B45%29%204593%202399>
>
> Email:
> Zhenhua.Zeng at fysik.dtu.dk
> <mailto:Zhenhua.Zeng at fysik.dtu.dk>
>
>
> ---------------------------------
>
>
>
> _______________________________________________
> ase-users mailing list
>
> ase-users at listserv.fysik.dtu.dk
>
>
> <mailto:ase-users at listserv.fysik.dtu.dk>
>
>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
>
>
> _______________________________________________
> ase-users mailing list
>
> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>
>
>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
>
>
> <mailto:ase-users at listserv.fysik.dtu.dk>
>
>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
>
>
> _______________________________________________
> ase-users mailing list
>
> ase-users at listserv.fysik.dtu.dk
> <mailto:ase-users at listserv.fysik.dtu.dk>
>
>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
>
> <mailto:ase-users at listserv.fysik.dtu.dk>
>
>
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
>
>
> --
> Jess Wellendorff Pedersen
>
> ph.d student
> Center for Atomic-scale Materials Design (CAMD)
> Department of Physics
> Technical University of Denmark (DTU)
>
>
>
>
More information about the ase-users
mailing list