[ase-users] FHI-aims cartesian rather than fractional position

[Dong gi Kang]

Hello ase users,

I practiced ase-aims with the example : https://wiki.fysik.dtu.dk/ase/ase/calculators/FHI-aims.html?highlight=aims#example (optimise H2O).
(the practice generate cartesian coordinate geometry inputfile)

Then, I moved on to (ZnO)1 to optimise with ase-aims as an practice with the script (below). However, it rather produces fractional coordinate geometry input file than cartesian coordinate.

How to stop it to make fractional coordinate geometry file?

    n1 = Atoms([Atom('Zn',(0.559308,   -0.335160,    0.414787)),
                                  Atom('O', (1.722647,   -0.652759,   -0.723487))])

    calc = Aims(run_command = "mpiexec -np 5 /home/{user ID}/software/fhi-aims/bin/aims.181008.mpi.x > aims.out",
                xc='pbesol',
                spin='none',
                relativistic=       ('atomic_zora', 'scalar'),
                #charge=             '0.0',
                occupation_type=    ('gaussian', '0.01'),
                mixer=              'pulay',
                n_max_pulay=        '10',
                charge_mix_param=   '0.5',
                sc_accuracy_rho=    '1E-4',
                sc_accuracy_eev=    '1E-3',
                sc_accuracy_etot=   '1E-5',
                sc_accuracy_forces= '1E-7',
                sc_iter_limit=      '1500',
                relax_geometry=  'bfgs 1.e-3')

    n1.calc = calc
    dynamics = QuasiNewton(n1, trajectory='square_water.traj')
    dynamics.run(fmax=0.000001)
    #n1.get_positions()
ZnO_n1_aims()
print("========= Done ==========")

Many thanks in advance,

DG Kang

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