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Young In Jhon
10:16 PM
the output of AIMD simulations
Hello, I'd like to print wanniner centers every 8 step during AIMD using cp2k 2024.1. I used the
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the output of AIMD simulations
Hello, I'd like to print wanniner centers every 8 step during AIMD using cp2k 2024.1. I used the
10:16 PM
mdsimula...@gmail.com
10:20 AM
Solvation free energy methods
Hi, I would like to calculate solvation free energy. I am familiar with free energy perturbation
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Solvation free energy methods
Hi, I would like to calculate solvation free energy. I am familiar with free energy perturbation
10:20 AM
Léon Luntadila Lufungula
,
Krack Matthias
9
5:05 AM
Matsui-Akaogi Force Field for bulk TiO2
Dear Matthias, Thanks for the concise answers to my questions! Kind regards, Léon On Monday 18 March
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Matsui-Akaogi Force Field for bulk TiO2
Dear Matthias, Thanks for the concise answers to my questions! Kind regards, Léon On Monday 18 March
5:05 AM
Vladislav Sláma
Mar 14
Hybrid functional SCF convergence for metallic-molecular system
Dear CP2K users, I would like to ask you for a help with SCF convergence for the hybrid functionals.
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Hybrid functional SCF convergence for metallic-molecular system
Dear CP2K users, I would like to ask you for a help with SCF convergence for the hybrid functionals.
Mar 14
Emma Rossi
,
Jürg Hutter
2
Mar 14
charge compensation without PBC in gas phase
Hi there is no charge compensation or background charge if you are using a non-periodic Poisson
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charge compensation without PBC in gas phase
Hi there is no charge compensation or background charge if you are using a non-periodic Poisson
Mar 14
Guilherme da Silva
2
Mar 14
CP2K-2024-1 compialtion with libtorch
Some updates I got with the issue. I tried to ask toolchain to compile the gcc-compiler and this
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CP2K-2024-1 compialtion with libtorch
Some updates I got with the issue. I tried to ask toolchain to compile the gcc-compiler and this
Mar 14
Nastaran Hazrati
,
Krack Matthias
3
Mar 14
Installation
Thank you so much, that worked. Nastaran On Wednesday, March 13, 2024 at 12:57:36 PM UTC-5 Krack
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Installation
Thank you so much, that worked. Nastaran On Wednesday, March 13, 2024 at 12:57:36 PM UTC-5 Krack
Mar 14
Gowtham Nirmal
Mar 12
Restarting from WaveFunction
Dear CP2K Community, I've been a user of CP2K for the past two years, specifically working with
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Restarting from WaveFunction
Dear CP2K Community, I've been a user of CP2K for the past two years, specifically working with
Mar 12
ma455...@gmail.com
,
Krack Matthias
4
Mar 12
Output file was overwritten by warnings
Hi Hongyang I did not observed an overwriting of the output file with such warnings so far. Therefore
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Output file was overwritten by warnings
Hi Hongyang I did not observed an overwriting of the output file with such warnings so far. Therefore
Mar 12
robinz...@gmail.com
,
Marcella Iannuzzi
2
Mar 12
How to set variable spring constants for CI-NEB?
Hi ? Do you mean .. ? K_SPRING Regards Marcella On Monday, March 11, 2024 at 3:00:22 PM UTC+1 robinz.
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How to set variable spring constants for CI-NEB?
Hi ? Do you mean .. ? K_SPRING Regards Marcella On Monday, March 11, 2024 at 3:00:22 PM UTC+1 robinz.
Mar 12
Xiangru Tan
Mar 11
Challenges with NPT Dynamics Simulation
Hi everyone, I'm working on simulating the NPT ensemble dynamics of crystal materials aiming for
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Challenges with NPT Dynamics Simulation
Hi everyone, I'm working on simulating the NPT ensemble dynamics of crystal materials aiming for
Mar 11
jerryt...@gmail.com
2
Mar 8
Errors using toolchain for v2024.1
This was a problem with the comp cluster I am using. Thank you, Jerry On Wednesday, March 6, 2024 at
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Errors using toolchain for v2024.1
This was a problem with the comp cluster I am using. Thank you, Jerry On Wednesday, March 6, 2024 at
Mar 8
Lukas Razinkovas
,
Jürg Hutter
4
Mar 7
Inquiry on ROKS Calculation Schemes within CP2K
Hi I haven't worked on this for 20 years. The implementation was also not done by me. The same is
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Inquiry on ROKS Calculation Schemes within CP2K
Hi I haven't worked on this for 20 years. The implementation was also not done by me. The same is
Mar 7
Simantini Paul
2
Mar 6
Query regarding CP2K polarizability calculation
The script is given below: &GLOBAL PROJECT LiCl_10 RUN_TYPE MD PRINT_LEVEL low &END GLOBAL
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Query regarding CP2K polarizability calculation
The script is given below: &GLOBAL PROJECT LiCl_10 RUN_TYPE MD PRINT_LEVEL low &END GLOBAL
Mar 6
Alex
, …
RKV
3
Mar 6
Problem Compiling CP2K
I recently installed cp2k with cuda on linux. I think the following generally applies to any platform
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Problem Compiling CP2K
I recently installed cp2k with cuda on linux. I think the following generally applies to any platform
Mar 6
Rabu Changmai
,
Jürg Hutter
2
Mar 6
CP2K- Enumeration Error
Hi It is an error in your input file related to POTENTIAL. Should be easy to catch, if one can see
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CP2K- Enumeration Error
Hi It is an error in your input file related to POTENTIAL. Should be easy to catch, if one can see
Mar 6
Yibo Wang (Seeker)
,
Jürg Hutter
2
Mar 6
Error while using annealing function
Hi 1) equilibrate your system at the initial temperature using the NVT ensemble and some strong
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Error while using annealing function
Hi 1) equilibrate your system at the initial temperature using the NVT ensemble and some strong
Mar 6
Young In Jhon
,
Frederick Stein
2
Mar 6
unknown subsection MGGA_X_SCAN of section XC_FUNCTIONAL
Dear Young, Can you post the full input file and how you compiled CP2K (including the ARCH file)?
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unknown subsection MGGA_X_SCAN of section XC_FUNCTIONAL
Dear Young, Can you post the full input file and how you compiled CP2K (including the ARCH file)?
Mar 6
Suqi YANG
Mar 6
Optimization output file stops updating
Dear CP2K Community, I was running cell+structure optimization of a polymer primitive cell, which was
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Optimization output file stops updating
Dear CP2K Community, I was running cell+structure optimization of a polymer primitive cell, which was
Mar 6
ma455...@gmail.com
Mar 6
Calculate magnetic dipole-dipole interaction and crystal field splitting energy
Dear CP2K developers/users, I was wondering if CP2K has the capability to compute the magnetic dipole
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Calculate magnetic dipole-dipole interaction and crystal field splitting energy
Dear CP2K developers/users, I was wondering if CP2K has the capability to compute the magnetic dipole
Mar 6
Zac Smith
, …
Jürg Hutter
9
Mar 5
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Thanks for your help! On Tuesday, March 5, 2024 at 5:02:57 AM UTC-5 Jürg Hutter wrote: Hi you can
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Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Thanks for your help! On Tuesday, March 5, 2024 at 5:02:57 AM UTC-5 Jürg Hutter wrote: Hi you can
Mar 5
Max Nishibuchi
,
Guilherme da Silva
3
Mar 5
*** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***
Guilherme, Thank you very much for sharing your experience with this warning. I'll do a few tests
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*** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***
Guilherme, Thank you very much for sharing your experience with this warning. I'll do a few tests
Mar 5
JayLIN
,
Jürg Hutter
4
Mar 4
Inquiry Regarding Force_Matching
Dear Prof. Hutter, I sincerely appreciate your response. Regards JL On Tuesday 5 March 2024 at 00:03:
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Inquiry Regarding Force_Matching
Dear Prof. Hutter, I sincerely appreciate your response. Regards JL On Tuesday 5 March 2024 at 00:03:
Mar 4
Jessie wang
,
Augustin Bussy
3
Mar 4
Inquiry Regarding Core-Level Shift Calculation
Hi Jessie, Apologies for my first message that was cut short. You can checkout the GW2X method
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Inquiry Regarding Core-Level Shift Calculation
Hi Jessie, Apologies for my first message that was cut short. You can checkout the GW2X method
Mar 4
Evelyn Navarro
,
Jürg Hutter
5
Mar 1
Does the boundary setting affect the charge distribution under the electric field?
Hi I work with two-dimensional hexagonal boron nitride. The valency of the N (B) element calculated
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Does the boundary setting affect the charge distribution under the electric field?
Hi I work with two-dimensional hexagonal boron nitride. The valency of the N (B) element calculated
Mar 1
Nathalie Smith
, …
Jürg Hutter
5
Feb 27
Energies of the atoms of my system
Hi, Thank you so much for your answer and the explanation! Best wishes Nathalie Smith Jürg Hutter
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Energies of the atoms of my system
Hi, Thank you so much for your answer and the explanation! Best wishes Nathalie Smith Jürg Hutter
Feb 27
Mike Chen
,
Krack Matthias
3
Feb 27
Built cuda.ssmp version successfully but failed on regtest
Hi, According to the CUDA documents I found, the driver CUDA support version and installed (or loaded
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Built cuda.ssmp version successfully but failed on regtest
Hi, According to the CUDA documents I found, the driver CUDA support version and installed (or loaded
Feb 27
Suqi YANG
,
Krack Matthias
2
Feb 26
How to write "periodic" part for triclinic crystals
Hi Suqi The CP2K keyword PERIODIC means periodic along the crystallographic axes a, b, c, even if the
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How to write "periodic" part for triclinic crystals
Hi Suqi The CP2K keyword PERIODIC means periodic along the crystallographic axes a, b, c, even if the
Feb 26
Young In Jhon
,
Frederick Stein
2
Feb 25
cp2k 2024.1 for libxc functional
Dear Young, I do not know what you excatly mean by previous version as the respective change has
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cp2k 2024.1 for libxc functional
Dear Young, I do not know what you excatly mean by previous version as the respective change has
Feb 25
Ava Rajh
,
Augustin Bussy
4
Feb 23
Ground state convergance issues
Dear Augustin and others, I have followed your suggestions and the graphite convergence went
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Ground state convergance issues
Dear Augustin and others, I have followed your suggestions and the graphite convergence went
Feb 23