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Ralf Frischmann
,
Frederick Stein
3
Mar 27
8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.
Hi Frederick, yes, thanks for the hint: with FREE_HFX_BUFFER set to FALSE the calculation works fine.
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8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.
Hi Frederick, yes, thanks for the hint: with FREE_HFX_BUFFER set to FALSE the calculation works fine.
Mar 27
jiyuan wei
Mar 27
Compile CP2K with elpa failed
Dear developers, I encountered an error while installing CP2K on Ubuntu 20.04: Error: Symbol '
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Compile CP2K with elpa failed
Dear developers, I encountered an error while installing CP2K on Ubuntu 20.04: Error: Symbol '
Mar 27
Tieyuan Bian
Mar 27
Compile CP2K with PLUMED using spack
Dear developers, Recently I have used spack successfully installing cp2k 2023.2. My command is: spack
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Compile CP2K with PLUMED using spack
Dear developers, Recently I have used spack successfully installing cp2k 2023.2. My command is: spack
Mar 27
Xu Wang
Mar 27
How to render a system as an ideal gas
Dear CP2K developers and users: I want to calculate the Helmholtz free energy of a solid by using
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How to render a system as an ideal gas
Dear CP2K developers and users: I want to calculate the Helmholtz free energy of a solid by using
Mar 27
Xu Wang
,
Marcella Iannuzzi
3
Mar 27
The treatment of atom mass in the mixing force_evals calculation
Dear Prof. Iannuzzi, Thank you very much for your detailed reply! Please kindly accept my apology for
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The treatment of atom mass in the mixing force_evals calculation
Dear Prof. Iannuzzi, Thank you very much for your detailed reply! Please kindly accept my apology for
Mar 27
Sergi Ruiz-Barragan
,
Marcella Iannuzzi
3
Mar 26
Add an extra force between two QM atoms
Simply, Thanks. It is not as simple as I expected but you gave me the clue to find the correct way.
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Add an extra force between two QM atoms
Simply, Thanks. It is not as simple as I expected but you gave me the clue to find the correct way.
Mar 26
Geng Sun
,
jianhan liao
2
Mar 25
compatibility between spl and skf format in tight binding DFT
I also meet this problem. Could you teach me how to deal with it?Thanks! 在2022年5月9日星期一 UTC+8 13:24:22
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compatibility between spl and skf format in tight binding DFT
I also meet this problem. Could you teach me how to deal with it?Thanks! 在2022年5月9日星期一 UTC+8 13:24:22
Mar 25
captain mus
,
jianhan liao
2
Mar 25
SKF parameter on DFTB
hello friend, I want to load 3ob too. I have no ideal on how to change the skf file to sql file that
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SKF parameter on DFTB
hello friend, I want to load 3ob too. I have no ideal on how to change the skf file to sql file that
Mar 25
Rashid Riboul
, …
Krack Matthias
10
Mar 24
Installation on M1 Mac
Yeah; both gcc and g++ references the GNU versions. On Sun, Mar 24, 2024, 2:56 AM Krack Matthias <
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Installation on M1 Mac
Yeah; both gcc and g++ references the GNU versions. On Sun, Mar 24, 2024, 2:56 AM Krack Matthias <
Mar 24
zw wang
, …
rongz ma
3
Mar 22
two questions about constraint atom
Hi About Q1, maybe you need a python script to adjust the ordering of atoms in your .xyz file,
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two questions about constraint atom
Hi About Q1, maybe you need a python script to adjust the ordering of atoms in your .xyz file,
Mar 22
Dobromir A Kalchevski
Mar 22
Raman spectrum with TRAVIS for periodic systems
Hello, to my understanding the combination of CP2K and TRAVIS for determination of Raman spectrum
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Raman spectrum with TRAVIS for periodic systems
Hello, to my understanding the combination of CP2K and TRAVIS for determination of Raman spectrum
Mar 22
Eugene
,
Krack Matthias
6
Mar 22
Hybrid MPI+OpenMP is broken in v2024.1?
Dear Eugene As far as I know the libint tar files provided for the build of CP2K haven't changed
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Hybrid MPI+OpenMP is broken in v2024.1?
Dear Eugene As far as I know the libint tar files provided for the build of CP2K haven't changed
Mar 22
Ir Iridium
,
Krack Matthias
2
Mar 21
How to limit RAM when calculating SP in large supercells
Hi Eugene You are running a pretty large system (with respect to cell size and number of atoms) even
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How to limit RAM when calculating SP in large supercells
Hi Eugene You are running a pretty large system (with respect to cell size and number of atoms) even
Mar 21
Frederick Stein
Mar 19
Workshop on Post-DFT/HF methods for the condensed phase with CP2K
Dear colleagues, The Center for Advanced Systems Understanding and the Paderborn Center for Parallel
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Workshop on Post-DFT/HF methods for the condensed phase with CP2K
Dear colleagues, The Center for Advanced Systems Understanding and the Paderborn Center for Parallel
Mar 19
Arka Prava Sarkar
Mar 19
Help regarding Geometry Optimization of a bimetallic surface
Hello everyone, I am trying to perform a geometry optimization (GEO_OPT) of a fcc111 Pt0.5Au0.5
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Help regarding Geometry Optimization of a bimetallic surface
Hello everyone, I am trying to perform a geometry optimization (GEO_OPT) of a fcc111 Pt0.5Au0.5
Mar 19
Luca Ricotto
Mar 19
Cell optimization
Hi I'm trying to perform a cell optimization and geometry optimization of a crystalline system (
unread,
Cell optimization
Hi I'm trying to perform a cell optimization and geometry optimization of a crystalline system (
Mar 19
Young In Jhon
,
Thomas Kühne
2
Mar 19
the output of AIMD simulations
Dear Young In Jhon, the EACH section is a subsection of the properties you want to output. Ie you
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the output of AIMD simulations
Dear Young In Jhon, the EACH section is a subsection of the properties you want to output. Ie you
Mar 19
mdsimula...@gmail.com
Mar 18
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
Mar 18
Léon Luntadila Lufungula
,
Krack Matthias
9
Mar 18
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
Mar 18
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
unread,
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