November 2025 Archives by thread

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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:21942] Re: Constrained DFT-MD   Marcella Iannuzzi
• [CP2K-user] [CP2K:21939] Inquiry about how to set constant in CP2K   HugoWan
• [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:21953] Structure factors, comparison with independent atom model   Krack, Matthias
• [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: Different eigenvalues from Hybrids + ADMM calculations in CP2K 2025.1 compared to 2024.1   Max Pierre
• [CP2K-user] [CP2K:21950] Re: adding cube files   fabia... at gmail.com
• [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:21973] Crash for TDDFT with RKS_TRIPLETS and ADMM   T deJ
• [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:21980] Re: XAS calculation of an open-shell system   qing zhou
    • [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:21966] Re: Reproducing NEGF results   Dmitry Ryndyk
  • [CP2K-user] [CP2K:21963] Re: Reproducing NEGF results   Michael LaCount
• [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:21978] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21981] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))   Darek
    • [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: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:21974] Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP   sun
  • [CP2K-user] [CP2K:21977] Re: Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21984] Re: Issues with MO warnings and Cholesky decomposition failure in CP2K with def2-TZVP   Richard李
• [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] How to solve “Cholesky decomposition failed. Matrix ill conditioned?”   Ziming Wang
• [CP2K-user] [CP2K:21979] How to print the kinetic energy AO matrix?   Krack, Matthias
  • [CP2K-user] [CP2K:21979] How to print the kinetic energy AO matrix?   Junbo Lu
• [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:21986] Regarding Warnings under PBC Conditions with SCCS   Soma
• [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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