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Welcome to the discussion forum on
cp2k
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http://www.cp2k.org
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Sam Varner
7:08 PM
Comment Notation
Very quick question about commenting in cp2k input files. Do ! and # work identically for commenting?
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Comment Notation
Very quick question about commenting in cp2k input files. Do ! and # work identically for commenting?
7:08 PM
rashe...@gmail.com
12:17 PM
Missing basis sets in online database
Hello, Sometime ago, I used cp2k version 2.6 with the basis set TZV2PX-MOLOPT-GTH-q4 with the
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Missing basis sets in online database
Hello, Sometime ago, I used cp2k version 2.6 with the basis set TZV2PX-MOLOPT-GTH-q4 with the
12:17 PM
Edwin Helbert Aponte Angarita
,
Marcella Iannuzzi
3
12:13 PM
Help with Description header for RMSD COLVAR missing!!
Sorry for the late reply. Thank you Marcella for answering my question. I am running again the
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Help with Description header for RMSD COLVAR missing!!
Sorry for the late reply. Thank you Marcella for answering my question. I am running again the
12:13 PM
Ivan Bosch
,
Krack Matthias
6
10:03 AM
ELPA ERROR with cp2k container
Thanks for your report. Did you also check with the print key which ELPA kernel is actually used?
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ELPA ERROR with cp2k container
Thanks for your report. Did you also check with the print key which ELPA kernel is actually used?
10:03 AM
Lory Wang
,
Frederick Stein
2
3:54 AM
PBE0 geometric optimization not converging
Dear Lory, Regarding the convergence: - you should replace your pseudopotential GTH-PBE-q4 with GTH-
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PBE0 geometric optimization not converging
Dear Lory, Regarding the convergence: - you should replace your pseudopotential GTH-PBE-q4 with GTH-
3:54 AM
sreehari B R
Jun 30
Reduction of ionic liquid anion on Na surface
Hello everyone, I am studying the reduction mechanism of my anion on a Na surface using CP2K. However
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Reduction of ionic liquid anion on Na surface
Hello everyone, I am studying the reduction mechanism of my anion on a Na surface using CP2K. However
Jun 30
Mikhayla Clothier
,
Frederick Stein
3
Jun 28
Different ways to run PBE50?
Dear Frederick, Thank you so much for your response! I'll set it manually from here on out.
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Different ways to run PBE50?
Dear Frederick, Thank you so much for your response! I'll set it manually from here on out.
Jun 28
Lakshmi Anil
,
Marcella Iannuzzi
3
Jun 28
About the external potential
Thank You Marcella, I am trying to figure it out how to apply both potential and charges on the
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About the external potential
Thank You Marcella, I am trying to figure it out how to apply both potential and charges on the
Jun 28
Michela Benazzi
Jun 24
MD with bulk liquid Al + CO2 (CPASSERT failed)
Hello everyone, I am running restarts of my NPT MD job with liquid Al and one CO2 molecule. My latest
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MD with bulk liquid Al + CO2 (CPASSERT failed)
Hello everyone, I am running restarts of my NPT MD job with liquid Al and one CO2 molecule. My latest
Jun 24
Steven Turner
,
Marcella Iannuzzi
2
Jun 24
Can you combine QMMM with a constraint?
Dear Steven, There should be no problem in applying constraints in a QM/MM simulation, but if you are
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Can you combine QMMM with a constraint?
Dear Steven, There should be no problem in applying constraints in a QM/MM simulation, but if you are
Jun 24
Arno
,
Frederick Stein
3
Jun 24
Build failure of CP2K v2024.1 with GCC 10.2 due to unexpected inability to handle default initialization of derived types with allocatable components
Hello Frederick, Thank you for your quick response and suggestion, that's worked! Although to be
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Build failure of CP2K v2024.1 with GCC 10.2 due to unexpected inability to handle default initialization of derived types with allocatable components
Hello Frederick, Thank you for your quick response and suggestion, that's worked! Although to be
Jun 24
Ji Woong Yu
,
Krack Matthias
3
Jun 24
CP2K compiler support [Intel OneAPI]
Dear Matthias, Thank you for the clarification. Best Regards, Ji Woong 2024년 6월 12일 수요일 오전 2시 35분 57초
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CP2K compiler support [Intel OneAPI]
Dear Matthias, Thank you for the clarification. Best Regards, Ji Woong 2024년 6월 12일 수요일 오전 2시 35분 57초
Jun 24
Ray Schireman
2
Jun 23
Compiling CP2K with GPU support doesn't utilize GPU
Also utilized the binary in local_cuda, still have the same issue On Sunday, June 23, 2024 at 5:31:18
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Compiling CP2K with GPU support doesn't utilize GPU
Also utilized the binary in local_cuda, still have the same issue On Sunday, June 23, 2024 at 5:31:18
Jun 23
Rashid Riboul
,
Krack Matthias
8
Jun 23
Possible Issue with Arch Files
By contrast to the Apple M1 psmp regression test, the corresponding ssmp test is not run continuously
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Possible Issue with Arch Files
By contrast to the Apple M1 psmp regression test, the corresponding ssmp test is not run continuously
Jun 23
Dong-Hui Xu
Jun 23
metadynamics free energy does not converge.
Dear all, I'm trying to test ethylene isomerization with metadynamics in cp2k. I set the HCCH
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metadynamics free energy does not converge.
Dear all, I'm trying to test ethylene isomerization with metadynamics in cp2k. I set the HCCH
Jun 23
Deewan Singh Teja
, …
Karl Irikura
5
Jun 21
unable to analyse the metadynamics output file of the cp2k
Thanks, David, the "graph" program is working for me. What are the energy units in the file
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unable to analyse the metadynamics output file of the cp2k
Thanks, David, the "graph" program is working for me. What are the energy units in the file
Jun 21
Bai Li
Jun 21
Problems of setting collective variables in constrained AIMD simulation
Dear CP2K Users, I am attempting to perform constrained AIMD simulations using CP2K to study the
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Problems of setting collective variables in constrained AIMD simulation
Dear CP2K Users, I am attempting to perform constrained AIMD simulations using CP2K to study the
Jun 21
Sam Varner
,
Marcella Iannuzzi
5
Jun 20
D3_EXCLUDE_KIND notation
Thank you so much! I was assuming it was 0 indexed and was getting strange behavior, so fixing this
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D3_EXCLUDE_KIND notation
Thank you so much! I was assuming it was 0 indexed and was getting strange behavior, so fixing this
Jun 20
Santiago Movilla
,
Frederick Stein
13
Jun 20
FFTW Wisdom File Error
Dear Santiago, Regarding the version: There will be a new version in 1-2 weeks if that is more
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FFTW Wisdom File Error
Dear Santiago, Regarding the version: There will be a new version in 1-2 weeks if that is more
Jun 20
M. Brehm
, …
Santiago Movilla
8
Jun 19
FFTW "Wisdom" support removed?
Hi CP2K community, I am trying to take advantage of the fftw pre-planning in my QM/MM calculation.
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FFTW "Wisdom" support removed?
Hi CP2K community, I am trying to take advantage of the fftw pre-planning in my QM/MM calculation.
Jun 19
mshakiba.k...@gmail.com
,
Marcella Iannuzzi
3
Jun 19
Lower LUMO energy than occupied molecular orbitals in OT calculations
Thank you very much for the interesting and important suggestions. We will test them. Best, Mohammad.
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Lower LUMO energy than occupied molecular orbitals in OT calculations
Thank you very much for the interesting and important suggestions. We will test them. Best, Mohammad.
Jun 19
贾建峰
Jun 18
Why the free energy profiles are different at different simulation time
Dear cp2ker, I do a metadynamic calculaiton with cp2k. In the simulation time, at about 2 ps, I get a
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Why the free energy profiles are different at different simulation time
Dear cp2ker, I do a metadynamic calculaiton with cp2k. In the simulation time, at about 2 ps, I get a
Jun 18
贾建峰
Jun 18
fes-1
Dear cp2ker, I do a metadynamic calculaiton with cp2k. In the simulation time, at about 2 ps, I get a
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fes-1
Dear cp2ker, I do a metadynamic calculaiton with cp2k. In the simulation time, at about 2 ps, I get a
Jun 18
Arup Sarkar
Jun 17
HOMO-LUMO gap vs band gap from PDOS
Hello all CP2K users, I have a very basic query related to HOMO-LUMO gap calculation in CP2K (9.1). I
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HOMO-LUMO gap vs band gap from PDOS
Hello all CP2K users, I have a very basic query related to HOMO-LUMO gap calculation in CP2K (9.1). I
Jun 17
pablo_francisco IBANEZ IBANEZ
,
Marcella Iannuzzi
3
Jun 17
Potential wall using PLUMED
Thanks for sharing the link. El lunes, 17 de junio de 2024 a las 20:07:01 UTC+8, Marcella Iannuzzi
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Potential wall using PLUMED
Thanks for sharing the link. El lunes, 17 de junio de 2024 a las 20:07:01 UTC+8, Marcella Iannuzzi
Jun 17
Lim Jia Yang
, …
Jürg Hutter
3
Jun 17
ADMM Method to Speed Up MD Simulation with B3LYP functional
Hi the use of aug- ADMM Basis sets is not recommended (because it is against the basic idea for
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ADMM Method to Speed Up MD Simulation with B3LYP functional
Hi the use of aug- ADMM Basis sets is not recommended (because it is against the basic idea for
Jun 17
K.AK
, …
贾建峰
7
Jun 16
Conversion output file.xyz to cif file with periodic conditions
Hi, K. AK, You should provide the cell parameters, ie A, B, C, and Alpha, Beta, Gamma. Jianfeng Jia
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Conversion output file.xyz to cif file with periodic conditions
Hi, K. AK, You should provide the cell parameters, ie A, B, C, and Alpha, Beta, Gamma. Jianfeng Jia
Jun 16
z gao
Jun 16
Calculation of electrostatic potential distribution of MOF using cp2k
Dear All, I'd like to ask the experts, the following error occurred when I calculated the
unread,
Calculation of electrostatic potential distribution of MOF using cp2k
Dear All, I'd like to ask the experts, the following error occurred when I calculated the
Jun 16
Qiming Xie
,
Marcella Iannuzzi
3
Jun 16
Frames Convergent in MD but Not in Separate SCF Calculations
Dear Professor Iannuzzi , Thank you very much for your detailed and insightful response. Your
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Frames Convergent in MD but Not in Separate SCF Calculations
Dear Professor Iannuzzi , Thank you very much for your detailed and insightful response. Your
Jun 16
Sam Varner
Jun 15
Dipole Calculation Freezing
Hello, I am trying to loop over a set of frames and calculate the molecular dipoles. I am using
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Dipole Calculation Freezing
Hello, I am trying to loop over a set of frames and calculate the molecular dipoles. I am using
Jun 15