[CP2K:7874] Re: Availability of MOLOPT basis sets

Feng Lai laifeng... at gmail.com
Thu Jun 30 16:30:57 CEST 2016


Hi

I would appreciate it if you could share the optimised TZVP/TZV2P basis 
sets with me. My email address is laifeng... at gmail.com.  And i am quite 
sure that my input is the same as yours, so i am very confused about how to 
get the paramenters in CBS. 
在 2016年6月30日星期四 UTC+8下午8:44:53,S Ling写道:
>
> Hi
>
> My slides serve as a guide, and not all details were included. If you run 
> your own calculations following my slides, you should be able to find a new 
> file "OPT_BASIS" in your directory, which contains the optimised exponents. 
> The "Na CBS" basis set which you see on Slide 20 is not generated by the 
> ATOM code. It was manually constructed, with optimised exponents from 
> atomic calculations using the ATOM code. I am not sure how you got the 40 
> exponents in your output, but they seem like even-tempered basis set which 
> CP2K uses to optimise pseudopotentials. I suspect your input is different 
> from what I included in my slides.
>
> To be short: I have optimised TZVP/TZV2P basis sets for majority of the 
> elements in the periodic table (including Cu) which I hope to release in 
> this summer. If you want to try the Cu basis set now, please send me an 
> email.
>
> SL
>
>
>
>
>
>
> On 30 June 2016 at 09:46, Feng Lai <laife... at gmail.com <javascript:>> 
> wrote:
>
>> Hi
>>
>> I want to produce the basis sets(TZVP + TZV2P) for copper as what you 
>> summarized in your slides. Firstly, i followed the example as you printed 
>> in your slides, but i  can't obtain the result as you got and printed in 
>> the next slide.Below are my some problems that confused me a lot:
>> 1.I have no idea how to set the PP_BASIS section paramenters(S_EXPONENTS 
>> and P_EXPONENTS).
>> 2.I got 40 exponents for every momentum in my result, and the maximum 
>> number of the exponent is 292075412.34116322. it is much higher than i have 
>> never seen before.Is the error that cause the unreasonable result.
>> 3. And according to your computation result, I can't get the Na CBS as 
>> you printed the next slide.Is that the format problem?
>>
>>
>>
>> <https://lh3.googleusercontent.com/-zV5mHTQ_q8c/V3TM8DddMmI/AAAAAAAAAFg/etntnmrXst4t0UQmYVtKNbjBakn5E4E8wCLcB/s1600/slide1.PNG>
>> 1
>>
>>
>> <https://lh3.googleusercontent.com/-6qnwtKfpojQ/V3TM4oNbQMI/AAAAAAAAAFY/u9RjrGgrZLsZwpreOM-ZcVzHPxv3Mzj-wCLcB/s1600/slide2.PNG>
>> 2
>>
>>
>> <https://lh3.googleusercontent.com/-VxJIMoSaVf8/V3TM_3lbR2I/AAAAAAAAAFo/k_kukcpjeKk2UhwzuQpQ10L_fKj1pnUYACLcB/s1600/slide3.PNG>
>> 3
>>
>>
>>
>> <https://lh3.googleusercontent.com/-3Htptjhkkjo/V3TOJltgkNI/AAAAAAAAAGA/SDmulhaZ_o0T1mAbvLNdJtQ6oP-PH7bbACLcB/s1600/myresult.PNG>
>> myresult
>>
>>
>>
>> 在 2015年3月25日星期三 UTC+8下午6:11:20,S Ling写道:
>>>
>>> Hi
>>>
>>> I have attached two basis sets (TZVP + TZV2P) for Ca which I have 
>>> produced for you. These basis sets share with same Gaussian exponents with 
>>> the currently available basis set DZVP, but they contain more contraction 
>>> coefficients (optimised in molecular calculations) and therefore should be 
>>> systematically better in quality. You may do a series of calculations from 
>>> DZVP to TZVP and to TZV2P, and check whether your target properties are 
>>> converged. Keep in mind that the same quality of basis sets should be used 
>>> for other elements in your system, i.e. when you use TZVP for Ca, you 
>>> should also use TZVP for Si/O/H.
>>>
>>> SL
>>>
>>> On Saturday, March 21, 2015 at 5:06:34 PM UTC, Christopher O'Brien wrote:
>>>>
>>>> I am interested in obtaining additional MOLOPT basis sets for use with 
>>>> the GTH pseudopotentials. Specifically, I am investigating a mineral with 
>>>> Si, O, H, and Ca. The only Ca basis set for use with the GTH pseudo 
>>>> potential is of the DZVP-SR type. All of the other elements are using TZV2P 
>>>> basis sets. I understand that for Ca+/+2, a short range potential might be 
>>>> acceptable, but for consistently I would like to obtain the same basis set 
>>>> for all of the atoms in the system. 
>>>>
>>>> Are there other Pseudopotential/basis pairs available that may be used 
>>>> with CP2K? 
>>>>
>>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+... at googlegroups.com <javascript:>.
>> To post to this group, send email to cp... at googlegroups.com <javascript:>
>> .
>> Visit this group at https://groups.google.com/group/cp2k.
>>
>> For more options, visit https://groups.google.com/d/optout.
>>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20160630/08b27eff/attachment.html>


More information about the CP2K-user mailing list