recompile QE with libxc support. In qe-6.4: ./configure --with-libxc, then use input_dft='tpss' or input_dft='tb09'. Good luck!

Thanks you

and where can I fine pseudo-potential for QE related to tb09 or tpss?

TB09 is potential-only, you must run it after a PBE calculation. TPSS pseudos are not available unfortunately, the ld1.x code cannot generate them. You can try PBE pseudos for TPSS, and see if the result is reasonable.

D.

Davide Ceresoli

you means we must run SCF as PBE and when we want to get band structure run band calculation as TPSS or TB09?

TB09 uses L(S)DA for the energy. Yes, you must use TB09 in a non-SCF way. The only adjustable parameter would be 'c', but it cannot be set in QE.

Unfortunately QE doesn't support all features of metaGGAs, and I hope someone will implement all missing pieces, including pseudopotential generation.

Good luck!

Davide Ceresoli

Thank you

unfortunately, I couldn't use TB09 or TPSS in QE and when I use PBE in SCF run then QE can't run nscf correctly , so in which codes we can use Meta-GGA truly? WIEN2K , VASP , ...?

wien2k

To the best of my knowledge, creating pseudopotentials for meta-GGAs is not widely done. You might like to look at this recent article on the subject from two of my collaborators:

Preprint Ultrasoft pseudopotentials with kinetic energy density suppo...

I think, you can try with wien2k

Thank you Mr.@ Moaid Hussain

You can check for meta-GGA pseudopotentials. I think you have to create such pesudopptentials and with help of pslibrary you can create such pseudo potentials using ps library.

From their you can generate pseudo potentials of all type.

https://dalcorso.github.io/pslibrary/

Download the latest package from their and install accordingly.

Or you can use ELK code. This is full potential based code and more than that its free.

You can try CASTEP too, which has recently gained meta-GGAs (including pseudopotentials) and is free for academic use.

It's a source code distribution so you'll need to set up a Windows Fortran compiler yourself. I find it easier to use cygwin to provide a Linux-like environment under Windows, and then it's straightforward to use gfortran with FFTW and OpenBLAS (or whatever you want to use). There's also mingw, which provides Linux-like libraries without a full Linux environment, but I haven't used that much myself.

Under Windows 10 you can also compile it under the Linux subsystem for Windows, which is basically the same as under Linux.

As for getting CASTEP, the short answer is that the research group leader applies for an academic licence (for free) here:

https://licenses.stfc.ac.uk/product/castep

which will cover all members of the research group. You need to provide a little information, such as ORCiD for the research group members and contact details for someone at your university who can formally agree to the licence terms and sign it (electronically).

All the best,

Phil

Wien2k and CASTEP codes