Groups
Sign in
Groups
cp2k
Conversations
About
Send feedback
Help
cp2k
Contact owners and managers
1–30 of 5987
Welcome to the discussion forum on
cp2k
(
http://www.cp2k.org
).
Mark all as read
Report group
0 selected
Zhibo Wang
,
Krack Matthias
2
8:54 AM
Overlap matrix format query
Hi The labels for the principal quantum number n in the CP2K printout are rather arbitrary counters.
unread,
Overlap matrix format query
Hi The labels for the principal quantum number n in the CP2K printout are rather arbitrary counters.
8:54 AM
Lushan Wang
,
Jürg Hutter
3
3:15 AM
Symmetry recognization of primitive cells in CELL_OPT
Dear Prof. Hutter, Many thanks for your rapid and instructive reply! The symmetry and space group of
unread,
Symmetry recognization of primitive cells in CELL_OPT
Dear Prof. Hutter, Many thanks for your rapid and instructive reply! The symmetry and space group of
3:15 AM
Simone Ritarossi
,
Jürg Hutter
3
Apr 25
Getting the potential energy of a subsystem
Thank you for your reply. My goal is to obtain the potential energy of only one part of my system.
unread,
Getting the potential energy of a subsystem
Thank you for your reply. My goal is to obtain the potential energy of only one part of my system.
Apr 25
Raphaël Rullan
,
Jürg Hutter
2
Apr 25
Issue with SOC calculations (more generally multiplicity) using the wB97XD functional
Hi it seems this is an internal inconsistency of CP2K for the specific case of ADMM
unread,
Issue with SOC calculations (more generally multiplicity) using the wB97XD functional
Hi it seems this is an internal inconsistency of CP2K for the specific case of ADMM
Apr 25
Muhammad Rafiq
Apr 23
DOS.dos file of cp2k conversion into csv through python
How to plot the DOS.dos file into origin or gnuplot? because when i am plotting the graphs are not
unread,
DOS.dos file of cp2k conversion into csv through python
How to plot the DOS.dos file into origin or gnuplot? because when i am plotting the graphs are not
Apr 23
xuan wang
Apr 22
about LR correction parameters
Dear all the developers of CP2K, After I check the data/xc_section file, and I only find a few LR
unread,
about LR correction parameters
Dear all the developers of CP2K, After I check the data/xc_section file, and I only find a few LR
Apr 22
xuan wang
,
Beliz Sertcan
3
Apr 22
about range-separated functional in CP2K manuscript
As far as I know there is no such collection. In cp2k input you can generate the range separation
unread,
about range-separated functional in CP2K manuscript
As far as I know there is no such collection. In cp2k input you can generate the range separation
Apr 22
xuan wang
Apr 21
about PYCP2K Python Package
Dear all, I'm trying to define the newly developed keyword IGNORE_CONVERGENCE_FAILURE via PYCP2K
unread,
about PYCP2K Python Package
Dear all, I'm trying to define the newly developed keyword IGNORE_CONVERGENCE_FAILURE via PYCP2K
Apr 21
Madhurja Buragohain cy22d015
,
Vahiya Mitanshu
3
Apr 20
Temperature decreases in NVT AIMD simulation.
Hi Vahiya, Thank you so much for the response. I'll follow the advice you gave and update you
unread,
Temperature decreases in NVT AIMD simulation.
Hi Vahiya, Thank you so much for the response. I'll follow the advice you gave and update you
Apr 20
Luca
,
Matt Watkins
3
Apr 18
MOM + K-points
Dear Matt thank you for your answer. Best Regards. Luca Il giorno giovedì 18 aprile 2024 alle 09:48:
unread,
MOM + K-points
Dear Matt thank you for your answer. Best Regards. Luca Il giorno giovedì 18 aprile 2024 alle 09:48:
Apr 18
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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
unread,
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.
unread,
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 '
unread,
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
unread,
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
unread,
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