cp2k

Thank you for kind reply. I have removed the PRINT_LEVEL HIGH and indeed the XAS calculation can

Hello Somayeh Ahmadkhani If the MM part does not have charges, there is no electrostatics between QM

Hello, I have attached the input and cif file in the above mail. Is there any other additional

Dear CP2K community, I would like to calculate the Vertical Ionization Potential (VIE) of several

Dear CP2K developers, Hello everyone! I am a new CP2K user and have recently been using the

Dear Rafael, In general, your test is quite small. You should see more with a larger test such as H2O

Hi Yes, you can use the ATOM code in CP2K to optimize a basis set for use in an ADMM calculation.

Dear Frederick, Thank you for the detailed answer, I hope this might one day be implemented but I

Thank You for Your answer. I know about the new "tutorial paper" and would recommend anyone

Dear Prof. Hutter, thank you for your kind suggestion (and thank you for pointing out the option for

1+2) The Coordination number function type (cnfun) determines which definition for the coordination

Dear CP2K developers, Hello everyone. I have a rather basic question to ask. I am currently using

Dear Torstein, With "PBEX", CP2K uses PBE as exchange correction independently of the

Thank you very much! Now I get it Krack, Matthias schrieb am Mittwoch, 4. Februar 2026 um 18:31:49

Hello，Everyone， I am using cp2k to run ab inito NPT simulations with ensemble=NPT_F. I hope to change

Dear Prof. Hutter, Thanks a lot for your help. Using the GAPW method improved the situation

Thank you again, Jürg. Best Regards, Dobromir On Tuesday, February 3, 2026 at 10:35:41 AM UTC+2 Jürg

Dear Jurg, Thanks for the clarification. I think the manual may be confusing here: " if set to

Dear CP2K Developers, Hello! I am a beginner in the field of theoretical calculations. My main

I want to perform a spin-polarised cell optimisation calculation using DZVP-MOLOPT-SR-GTH and PBE-D2.

Thank you for your reply. The issue was indeed due to inconsistent settings in the two input files—

Fair enough I would definitely assume the 2026.1 version makes more sense than the 2024 version. For

I noticed an odd build bug while using the toolchain for a build of support/v2026.1 The created file

Hi, Thank you very much! Are there some relevant example files? With my best regards, Jun-Bo On Fri,

Thank you 在2026年1月23日星期五 UTC+8 22:35:57<Frederick Stein> 写道： Hi, I found the culprit and will

Thank you for your suggestion. After replacing the ADMM basis set for hydrogen and oxygen elements

We are grateful for the ongoing efforts of the CP2K development team. This tutorial has enabled us to

Problem solved. Thanks to Chatgpt. This problem arises when the mkl version is too old (from

Dear cp2k community, I want to visualize my RESP charges of my quasi 2d periodic system using the

Hi dear CP2K users, I have a water chain, and I would like to calculate the temperature for every 10