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http://www.cp2k.org
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Luca
,
Matt Watkins
2
3:48 AM
MOM + K-points
Hi Luca, no, no k-point functionality for MOM. We never had much success with MOM in general and
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MOM + K-points
Hi Luca, no, no k-point functionality for MOM. We never had much success with MOM in general and
3:48 AM
Ruvini Attanayake
,
Frederick Stein
3
Apr 17
Getting a cp2k input file to run with B3LYP-D3 functional
Dear Frederick, Thank you very much for your reply. I adjusted the XC section as you said and then
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Getting a cp2k input file to run with B3LYP-D3 functional
Dear Frederick, Thank you very much for your reply. I adjusted the XC section as you said and then
Apr 17
Léon Luntadila Lufungula
,
Matt Watkins
4
Apr 17
Dipole correction for solvated slab
Check literature. For decent sized system with polar solvent probably not significant. On Wednesday
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Dipole correction for solvated slab
Check literature. For decent sized system with polar solvent probably not significant. On Wednesday
Apr 17
ma455...@gmail.com
Apr 15
Inquiry Regarding CP2K CI-NEB Calculations
Dear CP2K Community, As a newcomer to CP2K, I'm currently delving into CI-NEB calculations. I
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Inquiry Regarding CP2K CI-NEB Calculations
Dear CP2K Community, As a newcomer to CP2K, I'm currently delving into CI-NEB calculations. I
Apr 15
Vahiya Mitanshu
,
Matt Watkins
6
Apr 12
query related to annealing parameter
Well that is going to be very approximate with any standard annealling method in any case. On Friday
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query related to annealing parameter
Well that is going to be very approximate with any standard annealling method in any case. On Friday
Apr 12
jiaming li
Apr 12
D3 vdW correction for ALMO-EDA
Dear all, I am wondering whether I should add D3(BJ) vdw correction with PBE functional for ALMO
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D3 vdW correction for ALMO-EDA
Dear all, I am wondering whether I should add D3(BJ) vdw correction with PBE functional for ALMO
Apr 12
Giuseppe Barbieri
,
Ole Schütt
4
Apr 11
CP2K input GUI tool
> what's the current status? I'm done with the technical groundwork and am now working on
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CP2K input GUI tool
> what's the current status? I'm done with the technical groundwork and am now working on
Apr 11
Suqi YANG
, …
Matt Watkins
3
Apr 11
Optimization output file stops updating
Can't say without more information. I have sometimes seen geo/cell opt hang in the
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Optimization output file stops updating
Can't say without more information. I have sometimes seen geo/cell opt hang in the
Apr 11
ma455...@gmail.com
,
Marcella Iannuzzi
2
Apr 9
Simulating Different Temperature in CP2K AIMD
Dear Hongyang Yes, you can initialise different temperatures in different regions by means of the
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Simulating Different Temperature in CP2K AIMD
Dear Hongyang Yes, you can initialise different temperatures in different regions by means of the
Apr 9
Lukas Cvitkovich
Apr 8
periodic efield
Dear CP2K developers and users, I have a few questions concerning the implementation of
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periodic efield
Dear CP2K developers and users, I have a few questions concerning the implementation of
Apr 8
Victor Nazarychev
2
Apr 5
Metal-oxide surfaces with polymer monomer units considering PBC
Hello Cp2K users! Perhaps someone can provide recommendations about the use of DFT simulation for
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Metal-oxide surfaces with polymer monomer units considering PBC
Hello Cp2K users! Perhaps someone can provide recommendations about the use of DFT simulation for
Apr 5
Li yc
Apr 3
Compiling cp2k+OMEN in docker
I tried to install cp2k+OMEN in a container, and I used the dockerfile on github to build cp2k. Now I
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Compiling cp2k+OMEN in docker
I tried to install cp2k+OMEN in a container, and I used the dockerfile on github to build cp2k. Now I
Apr 3
Ralf Frischmann
, …
Augustin Bussy
5
Apr 2
AUTO_BASIS in RI_MP2 non-PBC
Hi Frederick, hi Augustin, thanks again for the helpful clarification. A kind of "quick fix
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AUTO_BASIS in RI_MP2 non-PBC
Hi Frederick, hi Augustin, thanks again for the helpful clarification. A kind of "quick fix
Apr 2
Rashid Riboul
Apr 1
Installing CP2K on M1 Mac using ARM Performance Libraries
Hi; I decided to try installing CP2K using the ARMPL as my FFTW and BLAS libraries, but I'm
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Installing CP2K on M1 Mac using ARM Performance Libraries
Hi; I decided to try installing CP2K using the ARMPL as my FFTW and BLAS libraries, but I'm
Apr 1
Johnson Lam
2
Apr 1
RESP charges
Dear all, I am new user of cp2k and recently embarked on following the tutorial of QM/MM study of
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RESP charges
Dear all, I am new user of cp2k and recently embarked on following the tutorial of QM/MM study of
Apr 1
Villain IP
Mar 29
Is that reasonable to set an external electric field in electrocatalysis model?
Hello everyone! Currently, I'm engaged in simulating a CO2 Reduction Reaction (CO2RR) on a metal
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Is that reasonable to set an external electric field in electrocatalysis model?
Hello everyone! Currently, I'm engaged in simulating a CO2 Reduction Reaction (CO2RR) on a metal
Mar 29
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
unread,
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
unread,
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
unread,
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
unread,
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