The TDDFT calculation in ELK code is based on the provided ground state lattice constant and atomic coordinates. I am curious if ELK code could export TD atomic coordinates？If so, which parameter should be added in elk.in?
Best regards,
Zhaobo
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You can perform Ehrenfest calculations with updated atomic coordinates. See the example in 'elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest' for details.
The time-dependent atomic coordinates are written to ATPOSL_TD.OUT in the current version (8.7.10).
In the next release, only the atomic displacements will be written in the files ATDISPL_TD.OUT and ATDISPC_TD.OUT. This version will also include the ability to perform full molecular dynamics calculations.
Regards,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear All,
The TDDFT calculation in ELK code is based on the provided ground state lattice constant and atomic coordinates. I am curious if ELK code could export TD atomic coordinates？If so, which parameter should be added in elk.in?
Best regards,
Zhaobo
Dear Zhaobo,
You can perform Ehrenfest calculations with updated atomic coordinates. See the example in 'elk/examples/TDDFT-time-evolution/FeCo-Ehrenfest' for details.
The time-dependent atomic coordinates are written to ATPOSL_TD.OUT in the current version (8.7.10).
In the next release, only the atomic displacements will be written in the files ATDISPL_TD.OUT and ATDISPC_TD.OUT. This version will also include the ability to perform full molecular dynamics calculations.
Regards,
Kay.
Dear Kay,
Thank you for your reply. Looking forward to the latest version.
Regards,
Zhaobo.