August 2025 Archives by thread

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Starting: Fri Aug 1 23:43:31 UTC 2025
Ending: Sun Aug 31 09:54:07 UTC 2025
Messages: 70

• [CP2K-user] [CP2K:21719] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   ice ZQing
• [CP2K-user] [CP2K:21720] Re: Coordinate number   Daniel Marke
  • [CP2K-user] [CP2K:21725] Re: Coordinate number   bmk
• [CP2K-user] [CP2K:21721] Alchemical change: how to set up atom mapping for complete molecule deletion (e.g., methane solvation free energy)   ice ZQing
• [CP2K-user] [CP2K:21722] Compatibility of Amber ff19SB topology in CP2K   Giacomo Salvadori
• [CP2K-user] [CP2K:21723] STM simulation   Rubee Soni
  • [CP2K-user] [CP2K:21729] Re: STM simulation   Marcella Iannuzzi
• [CP2K-user] [CP2K:21726] RESP charges in a small cell - Fitting procedure wrong?   Andreas Döll
• [CP2K-user] [CP2K:21726] Guidance for New User Transitioning from VASP to CP2K   'Zhiyuan Yin' via cp2k
  • [CP2K-user] [CP2K:21728] Re: Guidance for New User Transitioning from VASP to CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:21733] Run large-scale CP2K simulations   Eunice Oliveira
• [CP2K-user] [CP2K:21730] Published article by cp2k calculations   Muhammad Rafiq
• [CP2K-user] [CP2K:21731] *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***   jona... at hotmail.com
• [CP2K-user] [CP2K:21731] Fwd: Need help regarding cp2k   Kaustubh Pathak
• [CP2K-user] [CP2K:21732] MD dftd4 in version 2025.1   Somayeh Ahmadkhani
  • [CP2K-user] [CP2K:21735] Re: MD dftd4 in version 2025.1   Frederick Stein
    • [CP2K-user] [CP2K:21735] MD dftd4 in version 2025.1   Somayeh Ahmadkhani
      • [CP2K-user] [CP2K:21737] MD dftd4 in version 2025.1   Frederick Stein
  • [CP2K-user] [CP2K:21735] Re: MD dftd4 in version 2025.1   Frederick Stein
  • [CP2K-user] [CP2K:21739] MD dftd4 in version 2025.1   Que Zhu
    • [CP2K-user] [CP2K:21747] MD dftd4 in version 2025.1   Johann Pototschnig
• [CP2K-user] [CP2K:21738] scf convergence error with large systems   yaoca... at gmail.com
  • [CP2K-user] [CP2K:21738] scf convergence error with large systems   Que Zhu
    • [CP2K-user] [CP2K:21741] scf convergence error with large systems   Konstantin Tokarev
• [CP2K-user] [CP2K:21741] tring to compress cp2k output data using dpdata but error occured   Aditya
• [CP2K-user] [CP2K:21742] Issue related to SCF convergence   Kaustubh Pathak
  • [CP2K-user] [CP2K:21743] Re: Issue related to SCF convergence   Kaustubh Pathak
    • [CP2K-user] [CP2K:21744] Re: Issue related to SCF convergence   Aditya Shukla
    • [CP2K-user] [CP2K:21744] Re: Issue related to SCF convergence   Aditya Shukla
      • [CP2K-user] [CP2K:21746] Re: Issue related to SCF convergence   Johann Pototschnig
• [CP2K-user] [CP2K:21747] CNEO−DFT   siyara chandrawansha
  • [CP2K-user] [CP2K:21748] CNEO−DFT   Thomas Kühne
  • [CP2K-user] [CP2K:21750] Re: CNEO−DFT   Konstantin Tokarev
• [CP2K-user] [CP2K:21750] ADDED_MOS   Rubee Soni
  • [CP2K-user] [CP2K:21751] ADDED_MOS   Krack Matthias
• [CP2K-user] [CP2K:21752] Temperature fluctuations in NVT simulation with Nosé thermostat   Subhasish Mallick
  • [CP2K-user] [CP2K:21753] Temperature fluctuations in NVT simulation with Nosé thermostat   Que Zhu
• [CP2K-user] [CP2K:21754] Cannot get LIBXC to install   Chels
  • [CP2K-user] [CP2K:21756] Re: Cannot get LIBXC to install   Johann Pototschnig
    • [CP2K-user] [CP2K:21779] Re: Cannot get LIBXC to install   Bink Bonk
• [CP2K-user] [CP2K:21756] Multi Level SCF?   FS
  • [CP2K-user] [CP2K:21760] Multi Level SCF?   Krack Matthias
• [CP2K-user] [CP2K:21757] Pointers for building under Linux   Mike Pacey
  • [CP2K-user] [CP2K:21759] Re: Pointers for building under Linux   Frederick Stein
  • [CP2K-user] [CP2K:21760] Re: Pointers for building under Linux   Konstantin Tokarev
    • [CP2K-user] [CP2K:21763] Re: Pointers for building under Linux   Mike Pacey
      • [CP2K-user] [CP2K:21784] Re: Pointers for building under Linux   Mike Pacey
• [CP2K-user] [CP2K:21762] slow SCF convergence of MOF with Vanadium   Alex Lyu
  • [CP2K-user] [CP2K:21762] slow SCF convergence of MOF with Vanadium   Jürg Hutter
• [CP2K-user] [CP2K:21765] Single point energy diverges in large box, but converges in smaller box? P_Mix problem?   Andreas Döll
  • [CP2K-user] [CP2K:21766] Re: Single point energy diverges in large box, but converges in smaller box? P_Mix problem?   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21767] Re: Single point energy diverges in large box, but converges in smaller box? P_Mix problem?   Andreas Döll
      • [CP2K-user] [CP2K:21768] Re: Single point energy diverges in large box, but converges in smaller box? P_Mix problem?   Marcella Iannuzzi
• [CP2K-user] [CP2K:21769] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)   Naina Sethi
  • [CP2K-user] [CP2K:21770] Re: Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)   Frederick Stein
  • [CP2K-user] [CP2K:21771] Re: Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)   Naina Sethi
    • [CP2K-user] [CP2K:21772] Re: Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)   Frederick Stein
  • [CP2K-user] [CP2K:21774] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)   Jürg Hutter
    • [CP2K-user] [CP2K:21777] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom)   Naina Sethi
• [CP2K-user] [CP2K:21773] failure to compile CP2K/2025.2 with ACE potentials   NUCP2K
  • [CP2K-user] [CP2K:21776] Re: failure to compile CP2K/2025.2 with ACE potentials   Frederick Stein
    • [CP2K-user] [CP2K:21777] Re: failure to compile CP2K/2025.2 with ACE potentials   Hanning Chen
• [CP2K-user] [CP2K:21773] restricted open-shell Kohn-Sham (ROKS) Setup   Michael LaCount
• [CP2K-user] [CP2K:21778] Printing only QM subsystem in CP2K QMMM Run   Jim Bachmann
• [CP2K-user] [CP2K:21780] SCF converges for outer circle but SCF does not converge in general   Joshua Edzards
  • [CP2K-user] [CP2K:21782] Re: SCF converges for outer circle but SCF does not converge in general   Marcella Iannuzzi
  • [CP2K-user] [CP2K:21783] Re: SCF converges for outer circle but SCF does not converge in general   Frederick Stein
    • [CP2K-user] [CP2K:21783] Re: SCF converges for outer circle but SCF does not converge in general   Joshua Edzards
• [CP2K-user] [CP2K:21785] Questions about automatic restart between CELL_OPT and Quickstep NVT   Thiago Ferrazin Fernandes
• [CP2K-user] [CP2K:21786] Need help regarding well tempered meta-dynamics in cp2k   Kaustubh Pathak

Last message date: Sun Aug 31 09:54:07 UTC 2025
Archived on: Sun Aug 31 09:54:50 UTC 2025

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