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cp2k
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http://www.cp2k.org
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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://
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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
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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
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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
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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?
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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
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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
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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
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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
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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
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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?
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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
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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.
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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
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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
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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
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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
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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
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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
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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:
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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
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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
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