Topics

1

General Questions and Answers / Interface builder from ATK python

« on: June 13, 2018, 13:34 »

Dear Quantumwise Team

I would like to use the Interface Matching algorithm from a python script. But I could not find any documentation about how to do that.
Is it possible to access these routines from atkpython or do I HAVE to go through the interface?

Kind regards,
Fabian Ducry

2

General Questions and Answers / Exporting DynamicalMatrix with higher precision

« on: May 24, 2017, 12:10 »

Dear all

I have computed the DynamicalMatrix of a system. Now I would like to export the matrix. Using

Code

 dynamical_matrix.nlprint('dynamical_matrix.txt')

prints the matrix at the available k-point to the file dynamical_matrix.txt. However, it does so only up to two decimals.

Is there a way to increase the precision?
Alternatively, how could I access the data in the object? Then I could write my own print function.

Thanks in advance!

Fabian Ducry

3

General Questions and Answers / Read ReaxFF parameter file

« on: May 17, 2017, 14:54 »

Dear all

I would like to run simulations with the parameter from a certain publication (Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells, doi:10.1038/nmat4221). I do have the set of parameters but loading the file with

Code

potentialSet = TremoloXPotentialSet(name='reaxff_test')
potentialSet.addParticleType(ParticleType(symbol='O',
                                          mass=15.9994*atomic_mass_unit))
potentialSet.addParticleType(ParticleType(symbol='Cu',
                                          mass=63.5*atomic_mass_unit))
potentialSet.addParticleType(ParticleType(symbol='Si',
                                          mass=28*atomic_mass_unit))
potentialSet.addPotential(ReaxFFPotential(file='ffield_CuSiO.txt',
                                          qeq=True,
                                          qeqEps=1.000000e-06,
                                          qeqMaxIter=200,
                                          lgvdw=False,
                                          bond_rcut=5.0*Angstrom,
                                          hbond_rcut=7.5*Angstrom,
                                          thb_bond_rcut=1e-8,
                                          thb_bond_rcutsq=1e-16,
                                          multiwell=False,
                                          strict_bondpairs=True))

fails: RuntimeError: Error in ...reaxff.c line 5402: ReaxFF data file ffield_CuSiO.txt not valid: could not read atom name and its Atomic number

The parameters are in the attached file.

How do I need to format the file to be read, is there an example somewhere?

Thanks in advance
Fabian Ducry