ABINIT Discussion Forums

Dear all
I used ATOMPAW to generated mGGA with TB09+PW92 and the code does not supported, and then
How can we generated mGGA such as XC_MGGA_X_TB09 ! Tran-blaha - correction to Becke & Johnson correction to Becke-Roussel 89 [F Tran and P Blaha, Phys. Rev. Lett. 102, 226401 (2009) ] WARNING : this Vxc-only mGGA can only be used with a LDA correlation, typically Perdew-Wang 92. with ixc= -208012.

Or, Are there pseudo code to generated of mGGA ?
Please help!
Best.
Abdulmutta Thatribud
Department of Physics, Faculty of Science,
Prince of Songkla University, Thailand.

Dear all
I used pp files of Perdew-Wang 92 functional and in input files we added ixc=-208012 that is XC_MGGA_X_TB09 (Tran-blaha - correction to Becke & Johnson correction to Becke-Roussel 89) the code shown see below
pspatm: WARNING -
Pseudopotential file pspxc= 7,
not equal to input ixc= -208012.
These parameters must agree to get the same xc
in ABINIT code as in psp construction.
Action : check psp design or input file.
Assume experienced user. Execution will continue.

but the code has continuous and we got the result band gap is agreement with exp. data.
The run time can be used as an answer or not

Best.
Abdulmutta