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cp2k
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Xianyuan Zhao
,
Jürg Hutter
2
Dec 8
questions about subtroutine qmmm_added_chrg_forces
Hi yes, looks like a typo to me. The same in qmmm_added_chrg_coord. If you can verify the obvious fix
unread,
questions about subtroutine qmmm_added_chrg_forces
Hi yes, looks like a typo to me. The same in qmmm_added_chrg_coord. If you can verify the obvious fix
Dec 8
Marco Gallo
,
Muhammad Saleh
2
Dec 8
Center of mass velocity removal in cp2k
Hi. This is normal in cp2k, since it does not wrap the atom into the box, thus you might need vmd to
unread,
Center of mass velocity removal in cp2k
Hi. This is normal in cp2k, since it does not wrap the atom into the box, thus you might need vmd to
Dec 8
Simone Ritarossi
Dec 7
Finite temperature optimization
Dear users, I have a problem with the use of CELL_OPT at temperatures other than 0K. Following
unread,
Finite temperature optimization
Dear users, I have a problem with the use of CELL_OPT at temperatures other than 0K. Following
Dec 7
Vahiya Mitanshu
Dec 7
Query related to quenching
Hello cp2k users, I'm performing quenching of the ZrCu system.I have generated the melt system.
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Query related to quenching
Hello cp2k users, I'm performing quenching of the ZrCu system.I have generated the melt system.
Dec 7
Raymond Amador
,
fabia...@gmail.com
2
Dec 6
KS energy is an abnormal value (NaN/Inf).
Dear Raymond, Have you checked how the structure evolves? I suspect it changes drastically. The
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KS energy is an abnormal value (NaN/Inf).
Dear Raymond, Have you checked how the structure evolves? I suspect it changes drastically. The
Dec 6
Emma Rossi
, …
Matthew Graneri
10
Dec 6
normal mode analysis on an ab initio trajectory
Hi Luca, I'd be happy to give it a go, but I would still like to get the normal coordinate
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normal mode analysis on an ab initio trajectory
Hi Luca, I'd be happy to give it a go, but I would still like to get the normal coordinate
Dec 6
Rajorshi Chattopadhyay
Dec 5
Bulk phase IR Spectra from dipole autocorrelation
Hello all, I am trying to calculate IR Spectra for aqueous sulfate system using DFT. I understand
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Bulk phase IR Spectra from dipole autocorrelation
Hello all, I am trying to calculate IR Spectra for aqueous sulfate system using DFT. I understand
Dec 5
Logan Ward
,
Krack Matthias
2
Dec 5
ASE, CP2K_Shell, and Convergence
Hi Logan By default CP2K does not consider an unconverged SCF iteration as an error and thus a run
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ASE, CP2K_Shell, and Convergence
Hi Logan By default CP2K does not consider an unconverged SCF iteration as an error and thus a run
Dec 5
K.AK
, …
Anton Lytvynenko
17
Dec 4
MOF optimization
cp2k users, Thank you, Anton Lytvynenko I would try to simulate the optimization under recommended
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MOF optimization
cp2k users, Thank you, Anton Lytvynenko I would try to simulate the optimization under recommended
Dec 4
Raphaël Rullan
Dec 4
Optimization of an excited states using truncated hybrid functional for periodic system
Dear Developers and Users, I would like to perform an excited-states geometry optimization for a
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Optimization of an excited states using truncated hybrid functional for periodic system
Dear Developers and Users, I would like to perform an excited-states geometry optimization for a
Dec 4
Léon Luntadila Lufungula
, …
Thomas Kühne
6
Dec 4
QM/MM - Built-in vs. GROMACS interface
Dear Leon, in my opinion the main advantages of Gromacs are the availability of tools to setup the MM
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QM/MM - Built-in vs. GROMACS interface
Dear Leon, in my opinion the main advantages of Gromacs are the availability of tools to setup the MM
Dec 4
awer...@gmail.com
, …
Thomas Kühne
7
Dec 4
Invoking B97-3C in CP2K
In the paper by Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018)
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Invoking B97-3C in CP2K
In the paper by Perlt, Ray, Hansen, Malberg, Grimme & Kirchner, J. Chem. Phys. 148, 193835 (2018)
Dec 4
Lin Wang
Dec 4
geometric optimization of theophylline crystals
Hello everyone, I just recently learned the CP2K software. I want to perform geometric optimization
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geometric optimization of theophylline crystals
Hello everyone, I just recently learned the CP2K software. I want to perform geometric optimization
Dec 4
Ryan Miller
Dec 1
cubecruncher.x compilation doesn't work
Hi, I saw this question was asked before but the solutions given haven't worked for me. I'm
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cubecruncher.x compilation doesn't work
Hi, I saw this question was asked before but the solutions given haven't worked for me. I'm
Dec 1
Benedikt Schier
,
Krack Matthias
4
Dec 1
Time of Diagonalization/OT steps increases with simulation time
Dear Benedikt The system does not converge starting from about step 30 for a while and during that
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Time of Diagonalization/OT steps increases with simulation time
Dear Benedikt The system does not converge starting from about step 30 for a while and during that
Dec 1
Victor Volkov
,
Krack Matthias
23
Dec 1
graph compilation
Dear Victor The typical CPU and memory resources of a Windows PC usually do not allow for running
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graph compilation
Dear Victor The typical CPU and memory resources of a Windows PC usually do not allow for running
Dec 1
Vahiya Mitanshu
,
Marcella Iannuzzi
3
Dec 1
Error during AIMD simulation of ZrCu metallic glasss
Thank you for your response. Now script is running fine. On Thu, 30 Nov, 2023, 9:46 pm Marcella
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Error during AIMD simulation of ZrCu metallic glasss
Thank you for your response. Now script is running fine. On Thu, 30 Nov, 2023, 9:46 pm Marcella
Dec 1
Mikhail Povarnitsyn
,
Frederick Stein
12
Dec 1
Error: Parameter ‘mpi_comm_null’ at (1) has not been declared
Dear Mikhail, If diagonalizations are not too expensive, you may turn off ELPA by setting `
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Error: Parameter ‘mpi_comm_null’ at (1) has not been declared
Dear Mikhail, If diagonalizations are not too expensive, you may turn off ELPA by setting `
Dec 1
Мартин Миленов
,
Marcella Iannuzzi
2
Nov 30
Mode Selective Vibrational Analysis
Hi ... The proper restart option has to be selected from input in the MODE_SELECTIVE section The key
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Mode Selective Vibrational Analysis
Hi ... The proper restart option has to be selected from input in the MODE_SELECTIVE section The key
Nov 30
K.AK
,
Krack Matthias
2
Nov 29
PBC setting
Hi K.AK CP2K can detect but does not exploit any symmetry of the unit cell in the calculation. You
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PBC setting
Hi K.AK CP2K can detect but does not exploit any symmetry of the unit cell in the calculation. You
Nov 29
Omkar Desai
,
Marcella Iannuzzi
2
Nov 29
RESP charges
Dear Om your simulation fails before the RESP charges have are calculated. I suspect that one problem
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RESP charges
Dear Om your simulation fails before the RESP charges have are calculated. I suspect that one problem
Nov 29
K.AK
,
Krack Matthias
3
Nov 27
SCF convergence of PBC
Dear cp2k users Thank you, Krack Matthias. I would like to simulated MOF fragment (188 atoms) because
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SCF convergence of PBC
Dear cp2k users Thank you, Krack Matthias. I would like to simulated MOF fragment (188 atoms) because
Nov 27
Guillaume Le Breton
,
Natalia K
7
Nov 27
Ehrenfest + Field problem for version 2023.2
Dear Natalia, I was not clear enough, my apologies. V2023.2 does not support Velocity gauge +
unread,
Ehrenfest + Field problem for version 2023.2
Dear Natalia, I was not clear enough, my apologies. V2023.2 does not support Velocity gauge +
Nov 27
nat zip
,
Marcella Iannuzzi
3
Nov 25
CI-NEB increasing migration path length
Dear Marcella, I have attempted to properly optimize both i and f structures before carrying out the
unread,
CI-NEB increasing migration path length
Dear Marcella, I have attempted to properly optimize both i and f structures before carrying out the
Nov 25
Kejiang Li
, …
Kejiang Li
16
Nov 24
Significant discontinuity in EOS curver for FeO
Dear Matthias, Thanks a lot for your suggestion. I have done the tests with different R_CUTOFF radius
unread,
Significant discontinuity in EOS curver for FeO
Dear Matthias, Thanks a lot for your suggestion. I have done the tests with different R_CUTOFF radius
Nov 24
Xu Wang
,
Jürg Hutter
2
Nov 24
A problem on the optimization of q14 basis set for Sn
Hi looks good to me. If you are not sure, you can restart the optimization after changing the
unread,
A problem on the optimization of q14 basis set for Sn
Hi looks good to me. If you are not sure, you can restart the optimization after changing the
Nov 24
Ilya Fedorov
,
Krack Matthias
4
Nov 21
Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?
Dear Matthias, I am sorry for the delay in answering your question. Indeed, sometimes I observed poor
unread,
Problem with the calculation of the CUBE file and Wannier Centres using the ROKS method?
Dear Matthias, I am sorry for the delay in answering your question. Indeed, sometimes I observed poor
Nov 21
up201...@g.uporto.pt
,
Jürg Hutter
2
Nov 21
Protein in solution - Dipole Moment
Hi because of a lack of detailed information I will guess what could be the problem. I assume you are
unread,
Protein in solution - Dipole Moment
Hi because of a lack of detailed information I will guess what could be the problem. I assume you are
Nov 21
Ivan Gladich
Nov 20
Problem with GW core electron calculations
Dear CP2K users I try to calculate core binding energies using GW calculations. I am interested in
unread,
Problem with GW core electron calculations
Dear CP2K users I try to calculate core binding energies using GW calculations. I am interested in
Nov 20
王佳傲
Nov 18
On the fly machine learning
Hi cp2k folks, Do we have on the fly machine learning force field implemented in cp2k? Or is that
unread,
On the fly machine learning
Hi cp2k folks, Do we have on the fly machine learning force field implemented in cp2k? Or is that
Nov 18