My Community

Dear Master,

I am trying to do phonon calculations with vasp.5.4.4 SCAN functional.
However, I met the following error. Is this because vasp.5.4.4 does not support metagga SCAN for IBRION = 5 or 7 ? Which version of vasp support this calculation? Please see my attached input files.

I appreciate your help very much.

Best,
Hong





Errors:
" 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 now. SOOO sorry... |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ..., BYE!!! <---- | "

Dear Hong,

Densitry-functional-perturbation theory (IBRION = 7, and 8) will not work for metaGGAs including the latest version VASP 6.3.0. However, the finite difference approach (IBRION= 5, and 6) works.

As a side remark, there have been several bug fixes for the original implementation of SCAN and rSCAN. Therefore, we would recommend using the latest version VASP 6.3.0 in any case.

Furthermore, forces computed using SCAN tend to be noisy. r2SCAN seems to perform better in this respect.

Finally, do I understand correctly that, in addition to phonons, you are interested in dielectric properties because you set LEPSILON=T?

Kind regards,
Marie-Therese