[CP2K-user] M06-2X DFT functional

[Tianhua Wang]

Dear Frederick,
Thank you for your early reply and detailed explanation. My calculations 
run smoothly under this setting.
Sincerely,
Tianhua Wang


在 2019年10月16日星期三 UTC+8下午4:18:51，Frederick Stein写道：
>
> Dear Tianhua,
>
> Either use FRACTION 0.54 with SCALE_COULOMB 1.0 (default value for 
> SCALE_COULOMB) or FRACTION 1.0 with SCALE_COULOMB 0.54. Both should work. 
> The second way is more convenient when you mix interaction potentials. 
> Basically you can use every combination of SCALE_COULOMB and FRACTION as 
> long as the product of their input values is 0.54.
>
> Best,
> Frederick
>
> Am Mittwoch, 16. Oktober 2019 03:44:37 UTC+2 schrieb 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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