[CP2K-user] [CP2K:16598] Re: CP2K vs Gaussian

[Najmeh Zahabi]

Hi,

I already optimized the Ethylene in cp2k and the results are well. But when 
I do the same for PEDOT as an organic molecule I get "Program received 
signal SIGBUS: Access to an undefined portion of a memory object." in the 
error file and "job terminated with error" at the end of my output file. 
I greatly appreciate it if could tell me what I am doing wrong? My files 
are attached.

Best
Najmeh, 

On Tuesday, February 15, 2022 at 1:31:52 AM UTC+1 ma455... at gmail.com wrote:

> Hi Najmeh,
>
> If you want to use all electron basis sets like Gaussian, what you need to 
> change are "BASIS_SET 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_BASIS_SET>", 
> "POTENTIAL 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#list_POTENTIAL>", 
> and "METHOD 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#list_METHOD>". 
> BASIS_SET using all electron basis sets, POTENTIAL using "ALL", and METHOD 
> using "GAPW". I think most commonly used all electron basis sets are stored 
> in "EMSL_BASIS_SETS". Of course, you can get other basis sets from "
> https://www.basissetexchange.org/" by choosing the format as CP2K. 
>
> Some example input files can be found in the cp2k example folder, such as 
> "cp2k/tests/QS/regtest-gapw".
>
> Best,
> Hongyang
>
> 在2022年2月10日星期四 UTC+11 20:46:32<n.zaha... at gmail.com> 写道：
>
>> Hi,
>> Thank you for your quick answer.
>> I greatly appreciate it if you tell me what other parameters I should 
>> consider in the GAPW method for calculating energy levels.
>>
>> Sincerely,
>> Najmeh
>>
>> On Thursday, February 10, 2022 at 5:35:17 AM UTC+1 ma455... at gmail.com 
>> wrote:
>>
>>> Hi,
>>>
>>> Using GAPW instead of GPW will allow you to use same all-electron basis 
>>> sets as Gaussian.
>>>
>>> Best,
>>> Hongyang
>>>
>>> 在2022年2月10日星期四 UTC+11 03:52:24<n.zaha... at gmail.com> 写道：
>>>
>>>> Dear experts,
>>>>
>>>> I am performing DFT calculations using the QS method. Also, I did the 
>>>> same using Gaussian, but the results are different. It seems that it is 
>>>> because of the difference in the basis set. How can I remove the plane wave 
>>>> part of the basis set in CP2K?
>>>>
>>>

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