ABINIT Discussion Forums

Dear abinit developers and users,

I want to use metagga-TB09 to calculate the band structure of semiconductor. I generated the PAW pseudopotential using ATOMPAW together with LIBXC, but when i started running the calculation, the error " When usekden is non-zero, it is not possible to use pseudopotentials with a non-linear core correction.... Action : either set usekden=0 in input file, or change this pseudopotential file" appeared. Is the metagga not implemented in paw in ABINIT?

I also trie to generate pseudopotential using APE code. But maybe due to the problem of APE code itself (I found the same error i met in http://www.tddft.org/pipermail/ape-user ... 00018.html), I failed to generate TB09 pseudopotential. Are there other ways to generate MetaGGA pseudopotential for abinit?

Just for test, I use a standard PBE pseudopotential with pspxc=11, in the input file, i use ixc=-208012 (the TB09 case). And a good band structure with a good band gap was obtained. Is such treatment reasonable?

Any suggestion will be appreciated.

Yours
Ding-Fu Shao

Is the metagga not implemented in paw in ABINIT?

No, meta-GGA with PAW is not available

I also trie to generate pseudopotential using APE code. But maybe due to the problem of APE code itself (I found the same error i met in http://www.tddft.org/pipermail/ape-user ... 00018.html), I failed to generate TB09 pseudopotential. Are there other ways to generate MetaGGA pseudopotential for abinit?

There are several pseudopotential generators freely available but APE is interfaced with libxc hence it uses the same implementation for the meta-GGA vxc
as the one employed in Abinit. I would say that APE is highly recommended if you want to perform meta-GGA calculations with Abinit.
Did you check if the problem you have encountered with the meta-GGA pseudo has been solved in the recent releases of APE?

Matteo

There are several pseudopotential generators freely available but APE is interfaced with libxc hence it uses the same implementation for the meta-GGA vxc
as the one employed in Abinit. I would say that APE is highly recommended if you want to perform meta-GGA calculations with Abinit.
Did you check if the problem you have encountered with the meta-GGA pseudo has been solved in the recent releases of APE?

Matteo

Dear Matteo，

Thanks very much for your reply! After browsing the archive of the mail lists of APE, I found the error can be fixed by changing the input parameters of Mixing.

Now I can generate the TB09 pseudopotential. The related band gap is still largely underestimated. I will try to tune the radius of each orbital and hope it can be improved.

No, meta-GGA with PAW is not available

Hope the meta-GGA can be performed in the future release of Abinit. Is there any plan about it ?

Hope the meta-GGA can be performed in the future release of Abinit. Is there any plan about it ?

I'm not aware of any plan about meta-GGA with PAW