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Welcome to the discussion forum on
cp2k
(
http://www.cp2k.org
).
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Daniel Lee
2
4:01 AM
Regarding the problem of using three functionals to optimize the spatial structure of the high spin state of the spin crossover material [Fe(pz)][Ni(CN)4]
the names of the corresponding attachment file are attachment 1: h.pw.vr_d.so2_PBED2_e-5f-4c-
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Regarding the problem of using three functionals to optimize the spatial structure of the high spin state of the spin crossover material [Fe(pz)][Ni(CN)4]
the names of the corresponding attachment file are attachment 1: h.pw.vr_d.so2_PBED2_e-5f-4c-
4:01 AM
Dobromir A Kalchevski
, …
Albert Makhmudov
7
May 10
Compilation error during the SIRIUS build for GPU
Dear Frederick, Could you please share if possible what GPU option should one pick to compile CP2K
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Compilation error during the SIRIUS build for GPU
Dear Frederick, Could you please share if possible what GPU option should one pick to compile CP2K
May 10
FS
,
Frederick Stein
3
May 9
gCP Error
Dear Falk, I fixed the technical issues in the master branch. If compiled CP2K yourself, for instance
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gCP Error
Dear Falk, I fixed the technical issues in the master branch. If compiled CP2K yourself, for instance
May 9
Santiago Movilla
May 9
D3M(BJ) Damping version
Hi CP2Kers, I'm benchmarking the D3M(BJ) dispersion correction proposed by D. Smith et al. (J.
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D3M(BJ) Damping version
Hi CP2Kers, I'm benchmarking the D3M(BJ) dispersion correction proposed by D. Smith et al. (J.
May 9
Robert Molt
May 9
Meaning of TRAVIS Temperature Correction
I was hoping to ask for clarification of the “temperature correction” feature in the https://brehm-
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Meaning of TRAVIS Temperature Correction
I was hoping to ask for clarification of the “temperature correction” feature in the https://brehm-
May 9
Frederick Stein
, …
Johann Pototschnig
4
May 8
Re: Quickstep algorithm initialization and crashing.
You probably want: ... ADDED_MOS -1 -1 ... and check your coordinates ... &COORD SCALED ... On
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Re: Quickstep algorithm initialization and crashing.
You probably want: ... ADDED_MOS -1 -1 ... and check your coordinates ... &COORD SCALED ... On
May 8
jona...@hotmail.com
, …
Jürg Hutter
5
May 8
Monte Carlo
Great, this is perfect, thank you! Best regards, Jonas Båtnes tirsdag 6. mai 2025 kl. 17:59:09 UTC+2
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Monte Carlo
Great, this is perfect, thank you! Best regards, Jonas Båtnes tirsdag 6. mai 2025 kl. 17:59:09 UTC+2
May 8
Nicholas Laws
May 7
DDEC6 Charges, Valence Density Mismatch
Hi CP2K Community, I am trying to obtain time-dependent DDEC6 charges for a mixed QM/MM simulation in
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DDEC6 Charges, Valence Density Mismatch
Hi CP2K Community, I am trying to obtain time-dependent DDEC6 charges for a mixed QM/MM simulation in
May 7
Michael LaCount
,
Jürg Hutter
2
May 7
Questions regarding pseudopotential and basis set generation.
Hi final evaluation of PP can only be done on your target systems. During PP optimization I would go
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Questions regarding pseudopotential and basis set generation.
Hi final evaluation of PP can only be done on your target systems. During PP optimization I would go
May 7
Lang Li
, …
Jürg Hutter
5
May 6
Hotelling Inversion Did Not Converge — Metal/Water Interface
Hi you can reduce EPS_DEFAULT to 10^-14 (if not yet done). If that doesn't help, your basis set
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Hotelling Inversion Did Not Converge — Metal/Water Interface
Hi you can reduce EPS_DEFAULT to 10^-14 (if not yet done). If that doesn't help, your basis set
May 6
Anirudh Natarajan
, …
Krack Matthias
10
May 6
CPASSERT qs initialization
Dear CP2K community, Greetings, and thank you once again for your responses. I have tried adjusting
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CPASSERT qs initialization
Dear CP2K community, Greetings, and thank you once again for your responses. I have tried adjusting
May 6
alberto santonocito
,
Frederick Stein
3
May 5
PM6-FM for D2O
Hi Frederick, thank you a lot, Alberto Il giorno lunedì 5 maggio 2025 alle 18:49:21 UTC+2 Frederick
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PM6-FM for D2O
Hi Frederick, thank you a lot, Alberto Il giorno lunedì 5 maggio 2025 alle 18:49:21 UTC+2 Frederick
May 5
qingh...@gmail.com
May 5
energies written out by CP2K
Hello, Could someone help me with understanding the energy and force problems with CP2K? For a
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energies written out by CP2K
Hello, Could someone help me with understanding the energy and force problems with CP2K? For a
May 5
Sohini Khan
May 5
calculating work function for non-orthogonal system
Hi, I have found that work function calculation is possible by post processing .cube file (from cp2k)
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calculating work function for non-orthogonal system
Hi, I have found that work function calculation is possible by post processing .cube file (from cp2k)
May 5
jona...@hotmail.com
May 5
Monte Carlo simulations
Hi! I'm wondering if CP2K has the ability to preform Path Integral Monte Carlo (PIMC),
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Monte Carlo simulations
Hi! I'm wondering if CP2K has the ability to preform Path Integral Monte Carlo (PIMC),
May 5
劉易
, …
Jürg Hutter
3
May 5
SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)
Hi you might also want to try r2SCAN. This version is numerically more stable, leading to better SCF
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SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)
Hi you might also want to try r2SCAN. This version is numerically more stable, leading to better SCF
May 5
bijaya pathak
,
Muhammad Saleh
3
May 5
Constrain on collective variable
Dear MuS, Thank you for your suggestion. I have defined my CV as you have suggested. The issue is
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Constrain on collective variable
Dear MuS, Thank you for your suggestion. I have defined my CV as you have suggested. The issue is
May 5
xuan Garrett
May 3
for implicit solvents with k points
Dear cp2k developers, Currently, the cp2k code provides SCCS implicit solvent model, but not for k
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for implicit solvents with k points
Dear cp2k developers, Currently, the cp2k code provides SCCS implicit solvent model, but not for k
May 3
Sam Hesamie
Apr 30
Help with Charge Compensation and Site Selection in NASICON Structure (Zr → Mg Substitution)
Dear all I'm working with a NASICON-type structure(Na3Zr2Si2PO12), and I need some help regarding
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Help with Charge Compensation and Site Selection in NASICON Structure (Zr → Mg Substitution)
Dear all I'm working with a NASICON-type structure(Na3Zr2Si2PO12), and I need some help regarding
Apr 30
Abrar Fahim Navid
Apr 29
Job failing continuously
Dear CP2K community, I am currently running an md calculation using nose hoover thermostat. The
unread,
Job failing continuously
Dear CP2K community, I am currently running an md calculation using nose hoover thermostat. The
Apr 29
Sheyoung Wang (W0728)
,
Jürg Hutter
2
Apr 29
OT or DFT+U for k-points
Hi OT and DFT+U (at least in the main version of CP2K) have not been implemented for k-points. Such
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OT or DFT+U for k-points
Hi OT and DFT+U (at least in the main version of CP2K) have not been implemented for k-points. Such
Apr 29
Sihem AZIZI
,
Viktor Yu. Kovalskii
2
Apr 29
optimization of slab+molecule
Good day, Sihem AZIZI! Just remove this line from your input file: ADDED_MOS 10 Or don't use OT.
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optimization of slab+molecule
Good day, Sihem AZIZI! Just remove this line from your input file: ADDED_MOS 10 Or don't use OT.
Apr 29
Ari Paavo Seitsonen (apsi)
2
Apr 27
Paris International School on Advanced Computational Materials Science PISACMS, August 2025
This is a kind reminder: The deadline for the pre-registration is approaching soon! Le jeudi 27 mars
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Paris International School on Advanced Computational Materials Science PISACMS, August 2025
This is a kind reminder: The deadline for the pre-registration is approaching soon! Le jeudi 27 mars
Apr 27
Michela Benazzi
,
Marcella Iannuzzi
2
Apr 24
Difficulties converging Acetonitrile MD run
Hi Michela Are you sure that the initial coordinates in MeCN.xyz are OK? They look weird. How did you
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Difficulties converging Acetonitrile MD run
Hi Michela Are you sure that the initial coordinates in MeCN.xyz are OK? They look weird. How did you
Apr 24
Miguel RP
,
Jürg Hutter
2
Apr 24
TD-DFT energies
Hi you are mixing PBE/PBE0, at least in the input you posted. See basis sets/ pseudopotentals and
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TD-DFT energies
Hi you are mixing PBE/PBE0, at least in the input you posted. See basis sets/ pseudopotentals and
Apr 24
Daniel Marke
Apr 24
AdBF-QM/MM setup – how to restrict adaptive region to water only?
Hi everyone! I'm trying to perform an Adaptive Buffered Force (AdBF) QM/MM simulation on a
unread,
AdBF-QM/MM setup – how to restrict adaptive region to water only?
Hi everyone! I'm trying to perform an Adaptive Buffered Force (AdBF) QM/MM simulation on a
Apr 24
Michela Benazzi
Apr 24
Runs at constant voltage!
Hello everyone, I have posted here before regarding MD of electrochemical systems ran at
unread,
Runs at constant voltage!
Hello everyone, I have posted here before regarding MD of electrochemical systems ran at
Apr 24
Xu Wang
,
ice ZQing
2
Apr 23
How to render a system as an ideal gas
Dear Xu, I recently came across your post on the CP2K mailing list regarding the calculation of
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How to render a system as an ideal gas
Dear Xu, I recently came across your post on the CP2K mailing list regarding the calculation of
Apr 23
Xiaoli Yan
Apr 23
Compile CP2K on Intel PVC GPUs
I see there is already successful runs on PVC GPUs on Page 10 https://www.cp2k.org/_media/dev:
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Compile CP2K on Intel PVC GPUs
I see there is already successful runs on PVC GPUs on Page 10 https://www.cp2k.org/_media/dev:
Apr 23
Andreas Döll
Apr 22
RESP charges for simple molecule is poor
Hello, I want to do a RESP fit to determine the partial charges for a simple molecule in cp2k. My
unread,
RESP charges for simple molecule is poor
Hello, I want to do a RESP fit to determine the partial charges for a simple molecule in cp2k. My
Apr 22