[ase-users] vibrational modes Vasp

[Kondov, Ivan (SCC)]

Dear Alexandra,

 

it would be helpful if you post your code in order to figure out what exactly does not work.

 

I do not know an ASE method to extract the modes but for the frequencies I use approximately the following:

 

struct.set_calculator(calc)

calc.calculate(struct)

assert calc.converged

(vib_ene_real, vib_ene_imag) = calc.read_vib_freq()

 

It returns the energies in meV for some reason, you have to convert to eV or cm-1 yourself if necessary.

 

Best regards,

Ivan

 

 

 

 

From: ase-users-bounces at listserv.fysik.dtu.dk [mailto:ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Alexandra C. Davila Lopez via ase-users
Sent: Monday, March 19, 2018 3:07 PM
To: ase-users at listserv.fysik.dtu.dk
Subject: [ase-users] vibrational modes Vasp

 

Hi ase-users,

I have a question regarding vibrational frequencies, I did the calculation with Vasp using finite differences. And I would like to read the output with ase, I set the calculator and tried to assert that the calculation is already converged ... but it didnt work. 

How should I do it correctly?

-- 

 
A. Dávila
AG. Pehlke
Institut für Theoretische Physik und Astrophysik
Christian-Albrechts-Universität zu Kiel
Leibnizstr. 15
24118 Kiel
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