[CP2K-user] [CP2K:16604] Re: CP2K vs Gaussian

[Najmeh Zahabi]

Dear professor Hutter,

Thank you for your guidance.
I could solve that problem using allocating more memory. But after 16 hours 
of running time, SCF doesn't converge yet. Do you have any suggestions for  
EPS_SCF,  EPSFIT, and EPS_DEFAULT? I am wondering if you give me some tips 
to solve this problem.

Best,
Najmeh

On Wednesday, February 16, 2022 at 11:13:23 AM UTC+1 jgh wrote:

> Hi
>
> my guess is that you run out of memory. Try a smaller box that
> is adjusted to the size of your molecule.
> Something like 20x50x20 might work (check!).
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie E-mail: hut... at chem.uzh.ch 
> Universität Zürich 
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: "cp2k" <cp... at googlegroups.com>
> From: "Najmeh Zahabi" 
> Sent by: cp... at googlegroups.com
> Date: 02/15/2022 04:49PM
> Subject: [CP2K:16598] Re: CP2K vs Gaussian
>
> 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", "POTENTIAL", and "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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>
>
> [attachment "PEDOT-pos.xyz" removed by Jürg Hutter/at/UZH]
> [attachment "PEDOT.inp" removed by Jürg Hutter/at/UZH]
> [attachment "err_file" removed by Jürg Hutter/at/UZH]
> [attachment "PEDOT.out" removed by Jürg Hutter/at/UZH]
>

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