November 2025 Archives by date
Starting: Sat Nov 1 17:09:42 UTC 2025
Ending: Sun Nov 30 14:08:07 UTC 2025
Messages: 57
- [CP2K-user] [CP2K:21939] Constrained DFT-MD
Hasan Tunçer
- [CP2K-user] [CP2K:21939] Inquiry about how to set constant in CP2K
HugoWan
- [CP2K-user] [CP2K:21942] Re: Constrained DFT-MD
Marcella Iannuzzi
- [CP2K-user] [CP2K:21942] Re: Real space representation of S and KS matrices with k-points
Fabian Ducry
- [CP2K-user] [CP2K:21944] Re: Real space representation of S and KS matrices with k-points
Dmitry Ryndyk
- [CP2K-user] [CP2K:21944] Structure factors, comparison with independent atom model
Paul B. Klar
- [CP2K-user] [CP2K:21946] GAPW - only soft AO for one kind
Arthur France-Lanord
- [CP2K-user] [CP2K:21946] GAPW - only soft AO for one kind
Jürg Hutter
- [CP2K-user] [CP2K:21947] Different eigenvalues from Hybrids + ADMM calculations in CP2K 2025.1 compared to 2024.1
Max Pierre
- [CP2K-user] [CP2K:21949] Re: Different eigenvalues from Hybrids + ADMM calculations in CP2K 2025.1 compared to 2024.1
fabia... at gmail.com
- [CP2K-user] [CP2K:21950] Re: adding cube files
fabia... at gmail.com
- [CP2K-user] [CP2K:21950] Re: Different eigenvalues from Hybrids + ADMM calculations in CP2K 2025.1 compared to 2024.1
Max Pierre
- [CP2K-user] [CP2K:21951] Crash for TDDFT with RKS_TRIPLETS and ADMM
T deJ
- [CP2K-user] [CP2K:21952] Crash for TDDFT with RKS_TRIPLETS and ADMM
Jürg Hutter
- [CP2K-user] [CP2K:21953] Structure factors, comparison with independent atom model
Krack, Matthias
- [CP2K-user] [CP2K:21955] Which auxiliary basis set should I use for ADMM calculations?
Torstein Fjermestad
- [CP2K-user] [CP2K:21955] Which auxiliary basis set should I use for ADMM calculations?
Jürg Hutter
- [CP2K-user] [CP2K:21956] Re: Fermi surface visualization/ Kpoints related to &DFT&PRINT&MO
Mohammadreza Shirazi
- [CP2K-user] [CP2K:21957] SCF Convergence Issue in MOF/H⁺-g-C₃N₄ Relaxation with and without CDFT
Hamideh Kahnouji
- [CP2K-user] [CP2K:21959] SCPC method?
Elham M.Goliaei
- [CP2K-user] [CP2K:21960] XAS calculation of an open-shell system
qing zhou
- [CP2K-user] [CP2K:21959] XAS calculation of an open-shell system
qing zhou
- [CP2K-user] [CP2K:21961] Re: XAS calculation of an open-shell system
Nan Dong
- [CP2K-user] [CP2K:21962] Re: XAS calculation of an open-shell system
Augustin Bussy
- [CP2K-user] [CP2K:21961] Re: XAS calculation of an open-shell system
qing zhou
- [CP2K-user] [CP2K:21963] Re: Reproducing NEGF results
Dmitry Ryndyk
- [CP2K-user] [CP2K:21964] Re: Reproducing NEGF results
Michael LaCount
- [CP2K-user] [CP2K:21963] Re: Reproducing NEGF results
Michael LaCount
- [CP2K-user] [CP2K:21966] Re: Reproducing NEGF results
Dmitry Ryndyk
- [CP2K-user] [CP2K:21967] SCF not converging in CaF₂ slab geometry optimisation — advice needed
hamid zabihi
- [CP2K-user] [CP2K:21968] Re: SCF not converging in CaF₂ slab geometry optimisation — advice needed
Marcella Iannuzzi
- [CP2K-user] [CP2K:21968] input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))
Darek -
- [CP2K-user] [CP2K:21970] SCF Convergence Issues in CP2K – Oscillating Energy Behavior
hamid zabihi
- [CP2K-user] [CP2K:21971] Re: SCF Convergence Issues in CP2K – Oscillating Energy Behavior
Johann Pototschnig
- [CP2K-user] [CP2K:21972] Re: SCF Convergence Issues in CP2K – Oscillating Energy Behavior
Frederick Stein
- [CP2K-user] [CP2K:21973] Crash for TDDFT with RKS_TRIPLETS and ADMM
T deJ
- [CP2K-user] [CP2K:21974] Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP
sun
- [CP2K-user] [CP2K:21974] Why doesn't the force eventually tend to zero when using CP2K for Slow-growth simulation
ice ZQing
- [CP2K-user] [CP2K:21975] How to solve "Cholesky decomposition failed. Matrix ill conditioned"?
Ziming Wang
- [CP2K-user] [CP2K:21977] Re: Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP
Marcella Iannuzzi
- [CP2K-user] [CP2K:21978] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))
Marcella Iannuzzi
- [CP2K-user] [CP2K:21977] How to solve “Cholesky decomposition failed. Matrix ill conditioned?”
Ziming Wang
- [CP2K-user] [CP2K:21979] How to print the kinetic energy AO matrix?
Junbo Lu
- [CP2K-user] [CP2K:21979] How to print the kinetic energy AO matrix?
Krack, Matthias
- [CP2K-user] [CP2K:21980] Re: XAS calculation of an open-shell system
qing zhou
- [CP2K-user] [CP2K:21981] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))
Darek
- [CP2K-user] [CP2K:21983] Regarding Warnings under PBC Conditions with SCCS
Soma
- [CP2K-user] [CP2K:21983] Regarding Warnings under PBC Conditions with SCCS
Krack, Matthias
- [CP2K-user] [CP2K:21984] Re: Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP
Richard李
- [CP2K-user] [CP2K:21986] Regarding Warnings under PBC Conditions with SCCS
Soma
- [CP2K-user] [CP2K:21985] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))
Darek
- [CP2K-user] [CP2K:21987] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))
Marcella Iannuzzi
- [CP2K-user] [CP2K:21987] CP2K on LUMI-G GPU
Aishwarya Sudhama
- [CP2K-user] [CP2K:21988] Cell OPT stops right before the second step of SCF
Dat Ho
- [CP2K-user] [CP2K:21989] Problems about VIBRATIONAL_ANALYSIS
'Cao Yang' via cp2k
- [CP2K-user] [CP2K:21990] Questions on small differences in density matrices and Mulliken populations from CP2K single-point calculation
Richard李
- [CP2K-user] [CP2K:21992] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K
yis... at 163.com
Last message date:
Sun Nov 30 14:08:07 UTC 2025
Archived on: Sun Nov 30 14:08:05 UTC 2025
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