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

[Matt W]

Hi,

On Monday, June 18, 2018 at 1:28:14 PM UTC+1, Samir ABDELOUAHED wrote:
>
> 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.
>

You just call them different names in the coordinate file, anything you 
like. Then have a KIND section for each atomtype, including ELEMENT to tell 
CP2K what they really are.
 
Matt

> 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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