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Welcome to the discussion forum on
cp2k
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http://www.cp2k.org
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Michael LaCount
,
Frederick Stein
3
12:52 PM
Auto-Basis for ADMM AUX-BASIS
Thank you for your reply, specifying the smallest basis set available for the aux-basis did work.
unread,
Auto-Basis for ADMM AUX-BASIS
Thank you for your reply, specifying the smallest basis set available for the aux-basis did work.
12:52 PM
Michela Benazzi
9:08 AM
Grimme D3 Correction to CO2 System @ 1200 K
Hello everyone, I have posted here before about my simulations involving liquid metal + CO2. I
unread,
Grimme D3 Correction to CO2 System @ 1200 K
Hello everyone, I have posted here before about my simulations involving liquid metal + CO2. I
9:08 AM
Giuseppe Zollo
, …
Krack Matthias
9
6:24 AM
Graphene nano stripe (GNS) optimisation
Thanks. I've tried right now to export OMP_STACKSIZE up to 1GB and it continues to crush Il
unread,
Graphene nano stripe (GNS) optimisation
Thanks. I've tried right now to export OMP_STACKSIZE up to 1GB and it continues to crush Il
6:24 AM
Holger Sassnick
, …
Jürg Hutter
6
5:16 AM
Counterpoise correction with Grimme D4
Hi Prof Hutter, thank you for transferring the issue to the github repository. I was also wondering
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Counterpoise correction with Grimme D4
Hi Prof Hutter, thank you for transferring the issue to the github repository. I was also wondering
5:16 AM
Rishikanta Mayengbam
, …
Tyler Sterling
7
3:02 AM
Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption
Thanks Tyler. My system is a perovskite slab over which an organic molecule is placed, both are
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Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption
Thanks Tyler. My system is a perovskite slab over which an organic molecule is placed, both are
3:02 AM
SAURABH SINGH
Feb 12
metadynamics energy convergence
Hii I am facing a problem in metadynamics study I am using normal metadynamics. In my case I am
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metadynamics energy convergence
Hii I am facing a problem in metadynamics study I am using normal metadynamics. In my case I am
Feb 12
Anmol
,
Marcella Iannuzzi
2
Feb 12
Issue Running REFTRAJ with Variable Volume for NaCl System
Dear Anmol, Could it be that the simulation time in the volume.cell and in the new.xyz is not the
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Issue Running REFTRAJ with Variable Volume for NaCl System
Dear Anmol, Could it be that the simulation time in the volume.cell and in the new.xyz is not the
Feb 12
Naina Sethi
,
Quentin Pessemesse
2
Feb 11
Unable to optimise Cr(III) dimer complex
Hello, You could try to use Orbital Transform, it should give a nicer convergence in your case.
unread,
Unable to optimise Cr(III) dimer complex
Hello, You could try to use Orbital Transform, it should give a nicer convergence in your case.
Feb 11
Tyler Sterling
Feb 10
(wrong) phonons with r2SCAN
Hi, I am trying to model La2NiO4 using r2SCAN. I am using r2SCAN because I also want AFM order, which
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(wrong) phonons with r2SCAN
Hi, I am trying to model La2NiO4 using r2SCAN. I am using r2SCAN because I also want AFM order, which
Feb 10
Konstantin Tokarev
Feb 9
Initial wavefunction guess for MULTIPLE_UNIT_CELL run
Dear all, I've tried to use wfn file from single unit cell run as a starting guess in a multiple
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Initial wavefunction guess for MULTIPLE_UNIT_CELL run
Dear all, I've tried to use wfn file from single unit cell run as a starting guess in a multiple
Feb 9
Rishikanta Mayengbam
, …
Hasan Tunçer
4
Feb 8
Help with Temperature Fluctuations in MD
Hello, I asked for help for the similar problem, you can see in the group. I was told to use REGION
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Help with Temperature Fluctuations in MD
Hello, I asked for help for the similar problem, you can see in the group. I was told to use REGION
Feb 8
Leonardo Serafim
Feb 6
string method
Dear CP2K Developers, I am currently running the string method in CP2K using three collective
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string method
Dear CP2K Developers, I am currently running the string method in CP2K using three collective
Feb 6
xuan Garrett
Feb 6
for hard convergence of geo_opt
Dear cp2k, I am no using CP2K-v2025.1 to perform the GEO_OPT for my system (FeN4). I am now using
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for hard convergence of geo_opt
Dear cp2k, I am no using CP2K-v2025.1 to perform the GEO_OPT for my system (FeN4). I am now using
Feb 6
BHARATHY R
, …
Jürg Hutter
3
Feb 6
SiO2 - surface optimization
Hi you can't use these basis sets (all electron) with pseudopotentials (PP). The PP are needed if
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SiO2 - surface optimization
Hi you can't use these basis sets (all electron) with pseudopotentials (PP). The PP are needed if
Feb 6
ozasvita
Feb 6
Need help, issue with Ice Slab Simulation (NVT Equilibration)
I am trying to simulate an ice slab. I performed NPT equilibration, and the system appears to be well
unread,
Need help, issue with Ice Slab Simulation (NVT Equilibration)
I am trying to simulate an ice slab. I performed NPT equilibration, and the system appears to be well
Feb 6
Hasan Tunçer
, …
Thomas Kühne
5
Feb 6
MD Equilibration Issue – Temperature Fluctuations in CP2K
Thank you for your response. Yes, the data corresponds to a temperature trajectory of a 76-atom
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MD Equilibration Issue – Temperature Fluctuations in CP2K
Thank you for your response. Yes, the data corresponds to a temperature trajectory of a 76-atom
Feb 6
Naina Sethi
Feb 5
Difficulty in assigning the &BS section in CP2K
Dear all, I have a Thiosemiquinoid Radical-Bridged CrIII2 dimer complex, which I want to optimise
unread,
Difficulty in assigning the &BS section in CP2K
Dear all, I have a Thiosemiquinoid Radical-Bridged CrIII2 dimer complex, which I want to optimise
Feb 5
Léon Luntadila Lufungula
Feb 5
GAPW: setting r_loc for Zr and Hf
Hello, I want to do some all-electron DFT calculations with Zr and Hf atoms, but neither are defined
unread,
GAPW: setting r_loc for Zr and Hf
Hello, I want to do some all-electron DFT calculations with Zr and Hf atoms, but neither are defined
Feb 5
Léon Luntadila Lufungula
2
Feb 4
GAPW forces are 0
Never mind, I found the error. I forgot to delete some constraints that were still there from another
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GAPW forces are 0
Never mind, I found the error. I forgot to delete some constraints that were still there from another
Feb 4
abd el ali el omrani
,
Frederick Stein
2
Feb 3
Unexpected Local Log Files Generated in CP2K Runs
Hi, Usually, these files are created to log intermediate results of each process and are deleted at
unread,
Unexpected Local Log Files Generated in CP2K Runs
Hi, Usually, these files are created to log intermediate results of each process and are deleted at
Feb 3
Abrar Fahim Navid
Jan 30
Job failed for large structure but ran perfectly for smaller structure
Dear CP2K community, I am currently running an md calculation using nose hoover thermostat. The
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Job failed for large structure but ran perfectly for smaller structure
Dear CP2K community, I am currently running an md calculation using nose hoover thermostat. The
Jan 30
Ashley Dickson
Jan 30
Energy minimisation with volume constraint
Hi all, I've been trying to find how I would perform a cell optimisation on a material at a fixed
unread,
Energy minimisation with volume constraint
Hi all, I've been trying to find how I would perform a cell optimisation on a material at a fixed
Jan 30
Léon Luntadila Lufungula
Jan 30
CP2K output parser
Dear all, I was wondering if someone could recommend me a tool to parse my CP2K output? I saw that
unread,
CP2K output parser
Dear all, I was wondering if someone could recommend me a tool to parse my CP2K output? I saw that
Jan 30
Alwin Andrews
Jan 30
Problem with pdos output for Si
Hello, I am new to cp2k, I was trying to plot the pdos for cubic silicon but the out put that I got
unread,
Problem with pdos output for Si
Hello, I am new to cp2k, I was trying to plot the pdos for cubic silicon but the out put that I got
Jan 30
Alwin Andrews
Jan 30
Problem when calculating pdos for silicon
Hello, I am new to cp2k. I am trying to plot the silicon pdos, and the output I got is not similar to
unread,
Problem when calculating pdos for silicon
Hello, I am new to cp2k. I am trying to plot the silicon pdos, and the output I got is not similar to
Jan 30
Omkar Singh
Jan 30
regarding ES dynamics
Hello CP2K Usrs, I am new with CP2K. I am trying to do study of proton transfer in Excited State. I
unread,
regarding ES dynamics
Hello CP2K Usrs, I am new with CP2K. I am trying to do study of proton transfer in Excited State. I
Jan 30
Alexander Davis
, …
sobe...@sina.com
5
Jan 30
Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?
Dear Alex, Yes, this is a well-known shortcoming of Hirshfeld-I. The MBIS charge (J. Chem. Theory
unread,
Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?
Dear Alex, Yes, this is a well-known shortcoming of Hirshfeld-I. The MBIS charge (J. Chem. Theory
Jan 30
Maxime Hodée
,
Maximilian Graml
5
Jan 28
GW BSE calculation test - CPASSERT mp2 error ?
Hi Maxime, thank you for bringing that up. I tested your input for ethene as geometry, where I was
unread,
GW BSE calculation test - CPASSERT mp2 error ?
Hi Maxime, thank you for bringing that up. I tested your input for ethene as geometry, where I was
Jan 28
Oksana Grinevich
,
Tian Lu
2
Jan 28
looking for overlap populations
Hi, To obtain Mulliken overlap population between the adsorbate and graphene, you can use Multiwfn (
unread,
looking for overlap populations
Hi, To obtain Mulliken overlap population between the adsorbate and graphene, you can use Multiwfn (
Jan 28
Léon Luntadila Lufungula
, …
Jürg Hutter
6
Jan 28
Printing E_DENSITY_CUBE at each SCF step
Hi you can try with density mixing and alpha = 0.0 and stop after 1 iteration. Not tested, but might
unread,
Printing E_DENSITY_CUBE at each SCF step
Hi you can try with density mixing and alpha = 0.0 and stop after 1 iteration. Not tested, but might
Jan 28