[CP2K-user] M06-2X DFT functional

[Tianhua Wang]

Dear Frederick,
I also want to use the M06-2X functional in CP2K through the first option 
you provided above, because of the version (5.1) I'm using, and 
the &XC_FUNCTIONAL section in the input file is written as
&XC_FUNCTIONAL
  &LIBXC
    FUNCTIONAL XC_MGGA_X_M06_2X XC_MGGA_C_M06_2X
  &END LIBXC
&END XC_FUNCTIONAL

However, I'm hesitating at the keyword FRACTION in the &HF section. 
The M06-2X functional has 54% HF, and I wonder if I should write "FRACTION 
0.54" in this section as
&HF
  FRACTION 0.54
  &SCREENING
    EPS_SCHWARZ 1.0E-6
    SCREEN_ON_INITIAL_P TRUE
  &END SCREENING
  &INTERACTION_POTENTIAL
    POTENTIAL_TYPE TRUNCATED
    CUTOFF_RADIUS 6.0
    T_C_G_DATA t_c_g.dat
  &END INTERACTION_POTENTIAL
  &MEMORY
    MAX_MEMORY 5000
    EPS_STORAGE_SCALING 0.1
  &END MEMORY
&END HF

Thank you for your attention to my consultation and looking forward to your 
reply.
Sincerely,
Tianhua Wang


在 2019年9月3日星期二 UTC+8下午8:15:53，Frederick Stein写道：
>
> Dear Subhasish,
>
> The DFT part of M06-2X should be XC_HYB_MGGA_XC_M06_2X. It is basically 
> the combination of XC_MGGA_X_M06_2X and XC_MGGA_C_M06_2X. When you want to 
> use M06-2X within CP2K, you have the following options:
> 1) Within 6.1.0 use XC_MGGA_X_M06_2X and XC_MGGA_C_M06_2X.
> 2) Within 6.1.0 adjust the code by either using the patches in 
> https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ by 
> Stanislav or applying the patches from PRs 304 and 422 (
> https://github.com/cp2k/cp2k/pull/304, 
> https://github.com/cp2k/cp2k/pull/422) and use XC_HYB_MGGA_XC_M06_2X.
> 3) Use the latest trunk from CP2K with XC_HYB_MGGA_XC_M06_2X. (The PRs 
> from 2 have already been included.)
> Please keep in mind that you need an additional HF section in all of these 
> three cases.
>
> Best regards,
> Frederick
>
> Am Dienstag, 3. September 2019 12:59:46 UTC+2 schrieb SUBHASISH MALLICK:
>>
>> I want to use M06-2X DFT functional in conjunction with 6-31G* basis sets 
>> in cp2k version 6.1.0. In this purpose I used libxc library, where, only 
>> XC_MGGA_C_M06_2X functional is supported in cp2k version 6.1.0 and the  
>> XC_MGGA_X_M06_2X and 
>> XC_HYB_MGGA_XC_M06_2X are not supported in the current version of cp2k. 
>> May I ask you among the above three M06-2X functionals mentioned in libxc 
>> which is equivallent to the gaussian M06-2X and why other two functionals 
>> are not supported in this version? 
>> Is there any way to implement the HYB_MGGA functionals in cp2k version 
>> 6.1.0.
>>
>
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