Groups
Sign in
Groups
cp2k
Conversations
About
Send feedback
Help
cp2k
Contact owners and managers
1–30 of 6002
Welcome to the discussion forum on
cp2k
(
http://www.cp2k.org
).
Mark all as read
Report group
0 selected
Benjamin Shi
,
Jürg Hutter
5
3:53 AM
Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]
Hi yes, your energy is not well converged and your forces will have a considerable non-SCF error. The
unread,
Different Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]
Hi yes, your energy is not well converged and your forces will have a considerable non-SCF error. The
3:53 AM
胡俊宝
,
Jürg Hutter
2
3:43 AM
Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH
Hi 1. What are the meanings of these force components respectively? 1 1 overlap -0.102528 -0.109573
unread,
Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH
Hi 1. What are the meanings of these force components respectively? 1 1 overlap -0.102528 -0.109573
3:43 AM
Tobias Kraemer
, …
ma455...@gmail.com
5
May 5
CG vs BFGS optimizer
Dear all, I am currently conducting simulations on molecular adsorption onto a slab comprising 800
unread,
CG vs BFGS optimizer
Dear all, I am currently conducting simulations on molecular adsorption onto a slab comprising 800
May 5
Michela Benazzi
May 5
Am I overspecifying my input file for liquid metal/CO2 MD?
Hello everyone, please find below my CP2K input. I made an Al crystal with a single molecule of CO2
unread,
Am I overspecifying my input file for liquid metal/CO2 MD?
Hello everyone, please find below my CP2K input. I made an Al crystal with a single molecule of CO2
May 5
Muhammad Rafiq
,
Marcella Iannuzzi
8
May 5
Vibrational Analysis
so what should i do, which method i use On Sunday, May 5, 2024 at 6:02:40 PM UTC+8 Marcella Iannuzzi
unread,
Vibrational Analysis
so what should i do, which method i use On Sunday, May 5, 2024 at 6:02:40 PM UTC+8 Marcella Iannuzzi
May 5
ahxb
,
Johann Pototschnig
2
May 3
Fail to compile SIRIUS by toolchain in WSL Ubuntu 20.04 LTS
Dear all, The problem is a missing package: sudo apt-get install pkg-config On Saturday, February 25,
unread,
Fail to compile SIRIUS by toolchain in WSL Ubuntu 20.04 LTS
Dear all, The problem is a missing package: sudo apt-get install pkg-config On Saturday, February 25,
May 3
xuan wang
,
Frederick Stein
5
May 3
Hybrid functional issues
Oh, yes, I understand why use shortrange type upon noticing the αerfc(wr),this is the shortrange
unread,
Hybrid functional issues
Oh, yes, I understand why use shortrange type upon noticing the αerfc(wr),this is the shortrange
May 3
David M. Sherman
May 3
Reality check: time needed for FES convergence with WT Metadynamics
So, I'm looking at metal-chloride complexation in NPT_I aqueous solutions (55 H2O in box). I'
unread,
Reality check: time needed for FES convergence with WT Metadynamics
So, I'm looking at metal-chloride complexation in NPT_I aqueous solutions (55 H2O in box). I'
May 3
Nóra Kovács
,
Frederick Stein
3
May 3
HSE06 with periodic systems
PS: The CUTOFF_RADIUS is only relevant for the truncated Coulomb potential but ignored in your case.
unread,
HSE06 with periodic systems
PS: The CUTOFF_RADIUS is only relevant for the truncated Coulomb potential but ignored in your case.
May 3
Lushan Wang
,
Jürg Hutter
5
May 1
Symmetry recognization of primitive cells in CELL_OPT
Dear Prof. Hutter, Thank you for your suggestions. A new issue has been raised on github: https://
unread,
Symmetry recognization of primitive cells in CELL_OPT
Dear Prof. Hutter, Thank you for your suggestions. A new issue has been raised on github: https://
May 1
xuan wang
Apr 30
about DFT+U calculation under k-points
Dear CP2K developers, I learn that currently for DFT+U calculations, CP2K do not support the
unread,
about DFT+U calculation under k-points
Dear CP2K developers, I learn that currently for DFT+U calculations, CP2K do not support the
Apr 30
xyfeng
,
Marcella Iannuzzi
4
Apr 30
The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions
Hi The basis set for Mg that you are using contains an exponent of 30, for which the cutoff of 400 Ry
unread,
The problem of basis set selection for molecular dynamics of Mg2+ aqueous solutions
Hi The basis set for Mg that you are using contains an exponent of 30, for which the cutoff of 400 Ry
Apr 30
Gerard pareras niell
,
Marcella Iannuzzi
2
Apr 30
XAS Calculation
Hello Gerard, There are several problems in the simulation you are running. First of all, for Fe an
unread,
XAS Calculation
Hello Gerard, There are several problems in the simulation you are running. First of all, for Fe an
Apr 30
Rizwan Nabi
, …
Muhammad Rafiq
4
Apr 30
PDOS in cp2k
when i smeared the pdos i get one file which is smeared.dat and having two columns, what should i do?
unread,
PDOS in cp2k
when i smeared the pdos i get one file which is smeared.dat and having two columns, what should i do?
Apr 30
Zac Smith
,
Jürg Hutter
3
Apr 29
Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference
Thank you for your reply. While the cell_opt calculation job cannot optimize the excited state
unread,
Optimizing the periodic structure of an excited state encounters a reported error Segmentation fault - invalid memory reference
Thank you for your reply. While the cell_opt calculation job cannot optimize the excited state
Apr 29
rongz ma
,
Marcella Iannuzzi
3
Apr 29
The problem of utilizing CP2K for the calculation of Raman activity
Dear Marcella, I'm sorry. Now I have uploaded my input file for easy troubleshooting. Thank you
unread,
The problem of utilizing CP2K for the calculation of Raman activity
Dear Marcella, I'm sorry. Now I have uploaded my input file for easy troubleshooting. Thank you
Apr 29
Hervé Tajouo Tela
,
Madhurja Buragohain cy22d015
2
Apr 29
Installation issues
Did you resolve your issue? On Thursday, November 9, 2023 at 11:44:24 PM UTC+5:30 Hervé Tajouo Tela
unread,
Installation issues
Did you resolve your issue? On Thursday, November 9, 2023 at 11:44:24 PM UTC+5:30 Hervé Tajouo Tela
Apr 29
Michela Benazzi
2
Apr 29
error when running RESP from CP2K Tutorials?
Hello again, I found a similar thread (https://groups.google.com/g/cp2k/c/smtiySAL-iA) and I tried
unread,
error when running RESP from CP2K Tutorials?
Hello again, I found a similar thread (https://groups.google.com/g/cp2k/c/smtiySAL-iA) and I tried
Apr 29
Jürg Hutter
Apr 29
Postdoc Position Opening at University of Zurich
Postdoc Position Opening at University of Zurich. We are seeking a Computational Scientist for a 2
unread,
Postdoc Position Opening at University of Zurich
Postdoc Position Opening at University of Zurich. We are seeking a Computational Scientist for a 2
Apr 29
赵文凯
Apr 28
Can the TDDFT functionality in CP2K calculate ECD spectra and rotational strengths?
Can the TDDFT functionality in CP2K calculate ECD spectra and rotational strengths?
unread,
Can the TDDFT functionality in CP2K calculate ECD spectra and rotational strengths?
Can the TDDFT functionality in CP2K calculate ECD spectra and rotational strengths?
Apr 28
Zhibo Wang
,
Krack Matthias
3
Apr 26
Overlap matrix format query
I assume this means electron counting is needed to try to guess which orbital is which then. Addendum
unread,
Overlap matrix format query
I assume this means electron counting is needed to try to guess which orbital is which then. Addendum
Apr 26
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