May 2025 Archives by thread

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Starting: Sat May 3 01:44:43 UTC 2025
Ending: Fri May 16 13:22:04 UTC 2025
Messages: 49

• [CP2K-user] [CP2K:21426] for implicit solvents with k points   xuan Garrett
• [CP2K-user] [CP2K:21427] SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)   劉易
  • [CP2K-user] [CP2K:21430] Re: SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)   Frederick Stein
    • [CP2K-user] [CP2K:21430] Re: SCF Convergence Issues Using SCAN Functional for Dimer Interaction Energy (with BSSE Correction)   Jürg Hutter
• [CP2K-user] [CP2K:21429] Constrain on collective variable   bijaya pathak
• [CP2K-user] [CP2K:21431] Monte Carlo simulations   jona... at hotmail.com
• [CP2K-user] [CP2K:21432] Monte Carlo   jona... at hotmail.com
  • [CP2K-user] [CP2K:21438] Monte Carlo   Thomas Kühne
    • [CP2K-user] [CP2K:21441] Monte Carlo   jona... at hotmail.com
      • [CP2K-user] [CP2K:21446] Monte Carlo   Jürg Hutter
      • [CP2K-user] [CP2K:21451] Monte Carlo   jona... at hotmail.com
• [CP2K-user] [CP2K:21435] calculating work function for non-orthogonal system   'Sohini Khan' via cp2k
• [CP2K-user] [CP2K:21434] PM6-FM for D2O   alberto santonocito
  • [CP2K-user] [CP2K:21435] Re: PM6-FM for D2O   Frederick Stein
    • [CP2K-user] [CP2K:21438] Re: PM6-FM for D2O   alberto santonocito
• [CP2K-user] [CP2K:21437] energies written out by CP2K   qingh... at gmail.com
• [CP2K-user] [CP2K:21439] Quickstep algorithm initialization and crashing.   John Smith
  • [CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.   Frederick Stein
    • [CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.   John Smith
      • [CP2K-user] [CP2K:21454] Re: Quickstep algorithm initialization and crashing.   Johann Pototschnig
    • [CP2K-user] [CP2K:21442] Re: Quickstep algorithm initialization and crashing.   John Smith
• [CP2K-user] [CP2K:21442] Hotelling Inversion Did Not Converge — Metal/Water Interface   Lang Li
  • [CP2K-user] [CP2K:21445] Hotelling Inversion Did Not Converge — Metal/Water Interface   Jürg Hutter
• [CP2K-user] [CP2K:21442] CPASSERT qs initialization   Anirudh Natarajan
• [CP2K-user] [CP2K:21447] Questions regarding pseudopotential and basis set generation.   Michael LaCount
  • [CP2K-user] [CP2K:21448] Questions regarding pseudopotential and basis set generation.   Jürg Hutter
• [CP2K-user] [CP2K:21450] DDEC6 Charges, Valence Density Mismatch   Nicholas Laws
• [CP2K-user] [CP2K:21451] gCP Error   FS
  • [CP2K-user] [CP2K:21453] Re: gCP Error   Frederick Stein
    • [CP2K-user] [CP2K:21457] Re: gCP Error   Frederick Stein
• [CP2K-user] [CP2K:21454] Meaning of TRAVIS Temperature Correction   Robert Molt
• [CP2K-user] [CP2K:21455] D3M(BJ) Damping version   Santiago Movilla
• [CP2K-user] [CP2K:21458] Re: Compilation error during the SIRIUS build for GPU   Victor Nazarychev
  • [CP2K-user] [CP2K:21459] Re: Compilation error during the SIRIUS build for GPU   Frederick Stein
    • [CP2K-user] [CP2K:21460] Re: Compilation error during the SIRIUS build for GPU   Albert Makhmudov
    • [CP2K-user] [CP2K:21459] Re: Compilation error during the SIRIUS build for GPU   Victor Nazarychev
• [CP2K-user] [CP2K:21461] 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]   Daniel Lee
  • [CP2K-user] [CP2K:21462] Re: 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]   Daniel Lee
• [CP2K-user] [CP2K:21462] EPS_DEFAULT Meaning   Robert Molt
  • [CP2K-user] [CP2K:21463] EPS_DEFAULT Meaning   Krack Matthias
    • [CP2K-user] [CP2K:21464] EPS_DEFAULT Meaning   Robert Molt
      • [CP2K-user] [CP2K:21465] EPS_DEFAULT Meaning   Krack Matthias
      • [CP2K-user] [CP2K:21466] EPS_DEFAULT Meaning   Robert Molt
      • [CP2K-user] [CP2K:21468] EPS_DEFAULT Meaning   Marcella Iannuzzi
      • [CP2K-user] [CP2K:21469] EPS_DEFAULT Meaning   Robert Molt
• [CP2K-user] [CP2K:21469] convergence problem of a 450-atom surface system using the L-BFGS optimization   唐永华
  • [CP2K-user] [CP2K:21470] convergence problem of a 450-atom surface system using the L-BFGS optimization   Krack Matthias
• [CP2K-user] [CP2K:21471] Clarification on k-point sampling, slab passivation, and convergence in CP2K   usman ul muazzam
  • [CP2K-user] [CP2K:21472] Re: Clarification on k-point sampling, slab passivation, and convergence in CP2K   FS

Last message date: Fri May 16 13:22:04 UTC 2025
Archived on: Fri May 16 13:32:52 UTC 2025

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