[CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations

[Samir ABDELOUAHED]

Dear Matt,
Thank you so much for the quick reply.
One of the powerful feature of cp2k (which is not available in most of the 
other codes as far as I know) is the ability/possibility to use different 
XC for different parts of the same material.
As I am going to study the adsorption of C60 on graphene/graphite I would 
like to use B3LYP/PBE0 for C60 and PBE for graphene. This is because PBE is 
suitable for graphene or metals while B3LYP does a great job for insulators 
and molecules with a big HOMO-LUMO gap. 
A very similar work is already published using cp2k for MgO on Ag(001): 
https://pubs.acs.org/doi/abs/10.1021/jp311141k
As I have the same atom kind for C60 and graphene I don't really know how 
to set B3LYP for C60 and PBE for graphene or Carbon cluster.
Many many thanks again for your help,
Samir

Le dimanche 17 juin 2018 23:12:23 UTC+1, Matt W a écrit :
>
> This paper cites a couple of sources saying the C60 HOMO-LUMO gap as 2.77 
> at B3LYP/6-31G**
>
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.115103 
> <https://www.google.com/url?q=https%3A%2F%2Fjournals.aps.org%2Fprb%2Fabstract%2F10.1103%2FPhysRevB.83.115103&sa=D&sntz=1&usg=AFQjCNGf1AtZ_DpdxI4NrD-L6b4544wpVA>
>
> On Sunday, June 17, 2018 at 10:58:00 PM UTC+1, Samir ABDELOUAHED wrote:
>>
>>
>> Dear Juerg,
>> I am facing a serious problem getting the right HOMO-LUMO gap for an 
>> isolated C60. I've a pending draft on C60 adsorption and I don't have any 
>> more the ADF license. So I thought cp2k might be the  best alternative. So 
>> I started calculating the C60 gap. The problem is that I am still far from 
>> the C60 experimental gap of around 5 eV.
>> the PBE, B3LYP , and PBE0 (using either GTH or MOLOPT DZVP basis set) 
>> calculations gave 1.62 eV, 2.64, and 2.90 eV, respectively.
>> As the ADF B3LYP All electron-STO basis set calculations gave around 4.7 
>> eV I thought that a cp2k B3LYP all electron-GTO basis set would give a 
>> similar value...But apparently it is not the case. Indeed, I've got similar 
>> values to the pseudopotential calculations: 1.65, 2.69, and 2.95 eV.
>> So I am wondering whether this is due to the fact that the ADF 
>> calculations were done using STO, which are more efficient than GTO. If it 
>> is the case which other GTO basis should I take to get the right gap. Or is 
>> there some problems in my settings (inputs).
>> Please find attached the inputs for these calculations (6 inputs).
>> I would like to tell you that the calculations are converged without any 
>> problem even the hybrid ones as I started these calculations from a PBE 
>> pre-converged calculation.  
>> Many many thanks for your help,
>> Samir
>> Le mardi 6 décembre 2016 14:05:45 UTC+1, jgh a écrit :
>>>
>>> Hi 
>>>
>>> your definition of the HF section is not correct: 
>>>
>>>       &HF 
>>>        &SCREENING 
>>>          EPS_SCHWARZ 1.0E-12 
>>>        &END 
>>>        &MEMORY 
>>>          MAX_MEMORY 100 
>>>        &END 
>>>        &INTERACTION_POTENTIAL 
>>>          POTENTIAL_TYPE MIX_CL 
>>>          OMEGA 0.33 
>>>          SCALE_LONGRANGE 0.94979 
>>>          SCALE_COULOMB 0.18352 
>>>        &END 
>>>       &END 
>>>
>>> If you want to reproduce the G09 results, I would also take the 
>>> WAVELET solver (not MT), remove the XC_GRID section (no smoothing) 
>>> and maybe increase the cutoff. 
>>>
>>> You can find some examples in tests/QS/regtest-hybrid-3 and 4. 
>>>
>>> If you want to optimize speed I would use GPW and pseudopotentials 
>>> together with the ADMM method. 
>>>
>>> regards 
>>>
>>> Juerg 
>>> -------------------------------------------------------------- 
>>> Juerg Hutter                         Phone : ++41 44 635 4491 
>>> Institut für Chemie C                FAX   : ++41 44 635 6838 
>>> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
>>> Winterthurerstrasse 190 
>>> CH-8057 Zürich, Switzerland 
>>> --------------------------------------------------------------- 
>>>
>>> -----cp... at googlegroups.com wrote: -----To: cp2k <cp... at googlegroups.com> 
>>>
>>> From: Kun-Han Lin 
>>> Sent by: cp... at googlegroups.com 
>>> Date: 12/06/2016 01:10PM 
>>> Subject: [CP2K:8462] Need advice for setting CP2K input for all electron 
>>> CAM-B3LYP calculations 
>>>
>>> Dear CP2K users, 
>>>
>>> Recently, I want to use CP2K to do umbrella 
>>> sampling with the QM/MM method. The system is composed of  a Cl anion 
>>> and neutral molecule (closed shell system).  
>>>
>>>
>>>
>>>
>>> I 
>>>  first compared the static energy-distance curve calculated by CP2K and 
>>> Gaussian under the same QM condition (CAM-B3LYP, 6-311G**, 
>>> I also tried adding diffuse function in Gaussian, the results are 
>>> similar to that without diffuse function). However, the results from 
>>> CP2K give incorrect long-range behavior and the SCF also does not 
>>> converge (especially in when the monomer are largely separated, 
>>> I put in CP2K result.pdf file). Therefore, I'd like to know if there is 
>>> some error in my input file. I attach it in this file as well 
>>> (CAM-B3LYP.inp). Note that we do need to use a range-separated 
>>> functional for describing this system properly. 
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>> Finally, 
>>>  I'd like to know if there is some setting to make this long-range 
>>> exchange computations accurate and efficient. Since 
>>> we want to do sampling, efficiency is a critical issue. If you have 
>>> advice or any suggestion, please let me know. Many thanks in advance. 
>>>
>>> Best, 
>>> Kun-Han Lin 
>>>
>>>
>>>
>>>
>>>
>>>
>>> PhD student LCMD 
>>>
>>> Ecole Polytechnique Fédérale de Lausanne (EPFL) 
>>>
>>>         EPFL SB ISIC LCMD 
>>>
>>>         BCH 5312 (Bât. BCH) 
>>>
>>>         CH-1015 Lausanne 
>>>
>>>         Switzerland 
>>>
>>>
>>> E-mail: kun-... at epfl.ch 
>>>
>>>
>>>
>>> -- 
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>>>
>>>
>>> [attachment "CP2K result.pdf" removed by Jürg Hutter/at/UZH] 
>>> [attachment "CAM-B3LYP.inp" removed by Jürg Hutter/at/UZH] 
>>>
>>
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