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

[Mohammad Alaraby]

Hi again,

I found this in the 4.3.4 libxc "#define XC_MGGA_C_M06_2X        236 /*
M06-2X correlation functional from Minnesota         */.

Now my calculation is running fine with the following:

&XC
      &XC_FUNCTIONAL
        &LIBXC
          FUNCTIONAL XC_HYB_MGGA_X_M06_2X
        &END LIBXC
        &LIBXC
          FUNCTIONAL XC_MGGA_C_M06_2X
        &END LIBXC
      &END XC_FUNCTIONAL
      &HF
        &SCREENING
          EPS_SCHWARZ 1.0E-10
        &END
        &MEMORY
          MAX_MEMORY  5
        &END
        FRACTION 0.54
      &END

Is there anything that looks suspicious?


To Mark, I am attaching my input file for a water dimer. It's an ALMO
calculation using GAPW and wavelet solver. You could start from there!


Cheers,
Mohammad

On Wed, Nov 27, 2019 at 3:37 PM Mohammad Alaraby <mohamma... at gmail.com>
wrote:

> 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
>


-- 
Mohammad Salem,
+1(587)-708-4501
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