[CP2K-user] [CP2K:12550] Re: M06-2X DFT functional

[Mohammad Alaraby]

Hi,

XC_HYB_MGGA_X_M06_2X works fine for me.
XC_MGGA_XC_M06_2X is not recognized. (I also tried: XC_HYB_MGGA_C_M06_2X).

A second note: I receive a stability flag:  *** WARNING in
xc/xc_libxc.F:185 :: XC_HYB_MGGA_X_M06_2X is not ***
 *** considered stable. Use with caution...



On Wed, Nov 27, 2019 at 2:14 PM 'Frederick Stein' via cp2k <
cp... at googlegroups.com> wrote:

> Hi,
>
> It seems, there is no XC_HYB_MGGA_XC_M06_2X keyword in 4.3.4. Instead, you
> need XC_HYB_MGGA_X_M06_2X and XC_MGGA_XC_M06_2X (+HF section). This
> combination runs on my machine with the development version. I will update
> the link with the list of available functionals in our manual.
>
> Best,
>
> Frederick
>>
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-- 
Mohammad Salem,
+1(587)-708-4501
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