[Wien] (no subject)

[Peter Blaha]

Read the UG, where it is described in detail how one should proceed.

Am 29.06.2016 um 16:13 schrieb Jing Qun:
> Hi,
>
> Can anyone tell me how to perform the local mBJ?
>
> In $WIENROOT/SRC_lapw0/vxclm2.f, it said:
>
> ! potential option 30: "local" modified Becke-Johnson for the exchange
> potential and
>
> !                      LDA for the correlation potential.
>
> !                      LDA for the exchange-correlation energy functional.
>
> But when I set indxc=30 in case.in0, or indxc=30 in case.in0_grr, the
> error message is:
>
> Unknown potential option
>
> I don’t know how to do the local mBJ using indxc=30, can anyone kindly
> tell me how to?
>
> Yours
>
> Qun
>
> 发送自Windows 10 版邮件 <https://go.microsoft.com/fwlink/?LinkId=550986>应用
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------