[CP2K-user] [CP2K:16601] Re: CP2K vs Gaussian

[hutter at chem.uzh.ch]

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
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "Najmeh Zahabi" 
Sent by: cp2k 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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