[ase-users] dftb+

[Glen Jenness]

Have you tried initializing your velocities?

i.e.

velocities = ....
atomos.set_velocities(velocities)


On Fri, Mar 7, 2014 at 2:01 PM, ricardo santos <ricardopaupitz at gmail.com>wrote:

> Hi,
>
> I am really new to ASE and would like to use it to make some simulations
> using dftb+.
> I tried to run a first simple code which is the following:
>
> -----------------------------------------------------
> import os
> from ase.io.dftb import read_dftb
> from ase import Atoms
> from ase.calculators.dftb import Dftb
> from ase.optimize import QuasiNewton
> from ase.io import read
> from ase.io import write
> from ase.md.verlet import VelocityVerlet
> from ase import units
>
>
> atomos = read('H.xyz',index=0)
> calc =
> Dftb(label='dftb',write_dftb=True,include_dispersion=True,md_dftb=True\
>        ,dftb_nsteps=3,md_restart_frequency=1,md_dftb_berendsen_nvt=True )
> atomos.set_calculator(calc)
> dyn = VelocityVerlet(atomos,dt=1.0*units.fs)
> dyn.run(steps=10)
> write('test.final.xyz', atomos)
> -----------------------------------------------------
>
> but got the error message:
>
> Traceback (most recent call last):
>   File "gas_ase.py", line 22, in <module>
>     dyn.run(steps=10)
>   File "/usr/lib/python2.7/dist-packages/ase/md/md.py", line 29, in run
>     f = self.atoms.get_forces()
>   File "/usr/lib/python2.7/dist-packages/ase/atoms.py", line 590, in
> get_forces
>     forces = self._calc.get_forces(self)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/dftb.py", line
> 236, in get_forces
>     self.update(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/dftb.py", line
> 188, in update
>     self.initialize(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/dftb.py", line
> 228, in initialize
>     self.write_dftb_input_file(atoms)
>   File "/usr/lib/python2.7/dist-packages/ase/calculators/dftb.py", line
> 442, in write_dftb_input_file
>     tmpvelocities = atoms.get_velocities().copy()
> AttributeError: 'NoneType' object has no attribute 'copy'
>
>
> Could someone help me to figure out what is the problem ?
>
> Thank you in advance.
>
>
> --
> ==================================================
> Ricardo Paupitz B. dos Santos
> Assistant Professor
> *http://scholar.google.com/citations?user=BZBtHU4AAAAJ
> <http://scholar.google.com/citations?user=BZBtHU4AAAAJ>*
> CV: *http://lattes.cnpq.br/5313696806283523
> <http://lattes.cnpq.br/5313696806283523>*
>
> *Universidade Estadual Paulista - UNESP     *
> IGCE - Instituto de Geociências e Ciências Exatas
> Departamento de Física - Room 45
> Av. 24-A n. 1515 Bela Vista
> CEP 13506-900
> Rio Claro (SP), Brasil
> Phone: +55-19-3526 9156
> ==================================================
>
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>



-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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