How to calculate the dielectric constant tensor and born effective charge tensor

[nigel_hew]

Hi admin and VASP users,

I would like to calculate the dielectric constant tensor and Born effective charge tensor with METAGGA=R2SCAN. However, I get the following error:

Code: Select all

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|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     You have switched on METAGGA and linear-response routines. This         |
|     combination is currently not supported. If you have selected            |
|     LOPTICS=.TRUE., VASP will continue but some matrix elements [H,r]       |
|     are neglected (you might try to use LPEAD=.TRUE. which works            |
|     irrespective of H). In all other cases, VASP will stop. SOOO            |
|     sorry...                                                                |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
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Is there an alternative way to calculate this with METAGGA=R2SCAN?

[manuel_engel1]

Hi,

I'm assuming you set LEPSILON. In this case, VASP uses density-functional perturbation theory which is not implemented for r2SCAN. Instead, you can use LCALCEPS which uses finite differences. This should in principle work for all density functionals.