April 2026 Archives by thread

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Starting: Wed Apr 1 02:05:38 UTC 2026
Ending: Thu Apr 30 18:50:35 UTC 2026
Messages: 69

• [CP2K-user] [CP2K:22148] Re: DFTD4 problem 2026.1 version   Hehe
• [CP2K-user] [CP2K:22149] Choice of RI basis set fo RPA calculation of argon dimer   Riccardo Pezzetta
  • [CP2K-user] [CP2K:22151] Re: Choice of RI basis set fo RPA calculation of argon dimer   Frederick Stein
  • [CP2K-user] [CP2K:22153] Choice of RI basis set fo RPA calculation of argon dimer   Jürg Hutter
    • [CP2K-user] [CP2K:22158] Choice of RI basis set fo RPA calculation of argon dimer   Riccardo Pezzetta
      • [CP2K-user] [CP2K:22160] Choice of RI basis set fo RPA calculation of argon dimer   Frederick Stein
      • [CP2K-user] [CP2K:22170] Choice of RI basis set fo RPA calculation of argon dimer   Riccardo Pezzetta
• [CP2K-user] [CP2K:22152] Question about substrate removal for STM simulations in cp2k   Shravni
  • [CP2K-user] [CP2K:22155] Re: Question about substrate removal for STM simulations in cp2k   Marcella Iannuzzi
• [CP2K-user] [CP2K:22151] Question about removing substrate for STM simulation   Shravni
• [CP2K-user] [CP2K:22156] DOS and bandstructure of Si-cube   Andreas Döll
• [CP2K-user] [CP2K:22156] Optimization inputs PDOS with HSE06 level of theory and AI-MD   Lorenzo Lagasco
  • [CP2K-user] [CP2K:22161] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Frederick Stein
    • [CP2K-user] [CP2K:22161] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Lorenzo Lagasco
      • [CP2K-user] [CP2K:22163] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Frederick Stein
      • [CP2K-user] [CP2K:22163] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Lorenzo Lagasco
      • [CP2K-user] [CP2K:22165] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Marcella Iannuzzi
      • [CP2K-user] [CP2K:22165] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Lorenzo Lagasco
      • [CP2K-user] [CP2K:22167] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Frederick Stein
      • [CP2K-user] [CP2K:22167] Re: Optimization inputs PDOS with HSE06 level of theory and AI-MD   Lorenzo Lagasco
• [CP2K-user] [CP2K:22157] qm_mm/image_charge: optical spectrum   Victor Volkov
  • [CP2K-user] [CP2K:22181] Re: qm_mm/image_charge: optical spectrum   jgh
    • [CP2K-user] [CP2K:22182] Re: qm_mm/image_charge: optical spectrum   Victor Volkov
• [CP2K-user] [CP2K:22168] Umbrella sampling using plumed   Arzoo Jangra
• [CP2K-user] [CP2K:22170] Issues with HSE06 calculations   Lorenzo Lagasco
  • [CP2K-user] [CP2K:22172] Re: Issues with HSE06 calculations   Frederick Stein
    • [CP2K-user] [CP2K:22172] Re: Issues with HSE06 calculations   Lorenzo Lagasco
• [CP2K-user] [CP2K:22173] SCF converges more slowly as AIMD progresses, but resets when restarting   Yinyu chan
  • [CP2K-user] [CP2K:22174] Re: SCF converges more slowly as AIMD progresses, but resets when restarting   Shiyang Wang (W0728)
    • [CP2K-user] [CP2K:22177] Re: SCF converges more slowly as AIMD progresses, but resets when restarting   Yinyu chan
      • [CP2K-user] [CP2K:22179] Re: SCF converges more slowly as AIMD progresses, but resets when restarting   Shiyang Wang (W0728)
      • [CP2K-user] [CP2K:22183] Re: SCF converges more slowly as AIMD progresses, but resets when restarting   Yinyu chan
      • [CP2K-user] [CP2K:22185] Re: SCF converges more slowly as AIMD progresses, but resets when restarting   Marcella Iannuzzi
      • [CP2K-user] [CP2K:22187] Re: SCF converges more slowly as AIMD progresses, but resets when restarting   Yinyu chan
• [CP2K-user] [CP2K:22175] Issues printing MO eigenvalues   Lorenzo Lagasco
  • [CP2K-user] [CP2K:22178] Issues printing MO eigenvalues   Krack, Matthias
• [CP2K-user] [CP2K:22177] Unusual energy behavior for one image during NEB calculation (B-NEB)   Branislav Milovanović
• [CP2K-user] [CP2K:22181] ONIOM in CP2K   'daniel Storm' via cp2k
  • [CP2K-user] [CP2K:22186] Re: ONIOM in CP2K   Marcella Iannuzzi
    • [CP2K-user] [CP2K:22188] Re: ONIOM in CP2K   'daniel Storm' via cp2k
      • [CP2K-user] [CP2K:22191] Re: ONIOM in CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:22186] Re: spin orbit coupling calculation in cp2k   BIBEK SAMAL
• [CP2K-user] [CP2K:22190] Re: A question about running plumed together with cp2k   Arzoo Jangra
• [CP2K-user] [CP2K:22191] Duplicate metadynLog output value   Jeffery Pang
• [CP2K-user] [CP2K:22192] issues for computation of atomic PDOS (HSE06 level of theory)   Lorenzo Lagasco
  • [CP2K-user] [CP2K:22194] Re: issues for computation of atomic PDOS (HSE06 level of theory)   Marcella Iannuzzi
    • [CP2K-user] [CP2K:22194] Re: issues for computation of atomic PDOS (HSE06 level of theory)   Lorenzo Lagasco
    • [CP2K-user] [CP2K:22195] Re: issues for computation of atomic PDOS (HSE06 level of theory)   Lorenzo Lagasco
• [CP2K-user] [CP2K:22196] DFT+U correction   Nihad Baro
  • [CP2K-user] [CP2K:22197] DFT+U correction   Krack, Matthias
• [CP2K-user] [CP2K:22198] Abnormal force when use r2SCAN functinal to calculate single point   liu wei
  • [CP2K-user] [CP2K:22199] Abnormal force when use r2SCAN functinal to calculate single point   Jürg Hutter
• [CP2K-user] [CP2K:22198] Converge EPS_SCHWARZ and CUTOFF_RADIUS for hybrid functionals   'Max H' via cp2k
  • [CP2K-user] [CP2K:22200] Re: Converge EPS_SCHWARZ and CUTOFF_RADIUS for hybrid functionals   Frederick Stein
• [CP2K-user] [CP2K:22200] Regarding HSE06 calculation   'Vasanthapandiyan M' via cp2k
  • [CP2K-user] [CP2K:22202] Re: Regarding HSE06 calculation   Frederick Stein
    • [CP2K-user] [CP2K:22202] Re: Regarding HSE06 calculation   'Vasanthapandiyan M' via cp2k
• [CP2K-user] [CP2K:22204] DFT+U   Nihad Baro
• [CP2K-user] [CP2K:22204] CP2K stops with “Problem moving file” during xTB-DFT-MD simulation   Hasan Tunçer
• [CP2K-user] [CP2K:22205] Regarding improvement of speed calculation HSE06   Lorenzo Lagasco
  • [CP2K-user] [CP2K:22207] Re: Regarding improvement of speed calculation HSE06   Frederick Stein
    • [CP2K-user] [CP2K:22207] Re: Regarding improvement of speed calculation HSE06   Lorenzo Lagasco
      • [CP2K-user] [CP2K:22209] Re: Regarding improvement of speed calculation HSE06   Frederick Stein
      • [CP2K-user] [CP2K:22210] Re: Regarding improvement of speed calculation HSE06   Johann Pototschnig
• [CP2K-user] [CP2K:22210] Issues converging (and probably setting up) CDFT calculation   Joanna Z
• [CP2K-user] [CP2K:22212] SCF convergence issue with GAPW and all electron basis   Hengyuan Shen
• [CP2K-user] [CP2K:22211] SCF convergence issue with GAPW and all electron basis   Hengyuan Shen
  • [CP2K-user] [CP2K:22213] Re: SCF convergence issue with GAPW and all electron basis   Marcella Iannuzzi
    • [CP2K-user] [CP2K:22213] Re: SCF convergence issue with GAPW and all electron basis   Hengyuan Shen

Last message date: Thu Apr 30 18:50:35 UTC 2026
Archived on: Thu Apr 30 19:12:23 UTC 2026

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