January 2026 Archives by thread

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Starting: Fri Jan 2 00:05:33 UTC 2026
Ending: Sat Jan 31 10:21:26 UTC 2026
Messages: 58

• [CP2K-user] [CP2K:22015] Python ase-CP2K communication stalls   Ioachim Dusa
  • [CP2K-user] [CP2K:22017] Re: Python ase-CP2K communication stalls   Ioachim Dusa
    • [CP2K-user] [CP2K:22022] Re: Python ase-CP2K communication stalls   Ioachim Dusa
• [CP2K-user] [CP2K:22016] Transition state calculation error   Jumana Ishrat
• [CP2K-user] [CP2K:22018] Sensitivity of SCCS convergence to RHO_MIN / RHO_MAX and Poisson solver choice   Mridhula
• [CP2K-user] [CP2K:22019] Facing issue while doing geometry optimization   Kaustubh Pathak
  • [CP2K-user] [CP2K:22022] Re: Facing issue while doing geometry optimization   Frederick Stein
• [CP2K-user] [CP2K:22021] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
  • [CP2K-user] [CP2K:22026] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
    • [CP2K-user] [CP2K:22028] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22030] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
      • [CP2K-user] [CP2K:22031] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22033] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
      • [CP2K-user] [CP2K:22034] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
      • [CP2K-user] [CP2K:22036] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22039] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22042] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
      • [CP2K-user] [CP2K:22043] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22044] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
      • [CP2K-user] [CP2K:22045] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22060] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   Frederick Stein
      • [CP2K-user] [CP2K:22061] Re: Issue with EPS_DEFAULT Sensitivity: Why Does 1.0E-12 Cause CPASSERT Failure?   yis... at 163.com
• [CP2K-user] [CP2K:22023] Restart File Problem   Satchith PS
  • [CP2K-user] [CP2K:22031] Re: Restart File Problem   Michael LaCount
• [CP2K-user] [CP2K:22025] CP2K version 2026.1 released   Ole Schütt
  • [CP2K-user] [CP2K:22026] CP2K version 2026.1 released   Victor Volkov
    • [CP2K-user] [CP2K:22029] CP2K version 2026.1 released   Dmitry Ryndyk
• [CP2K-user] [CP2K:22034] Problem with cp2k in vmware   m1racle
• [CP2K-user] [CP2K:22036] CP2K build with GPU support fails   Vijay Mocherla
  • [CP2K-user] [CP2K:22041] Re: CP2K build with GPU support fails   Johann Pototschnig
• [CP2K-user] [CP2K:22038] Rotational modes of methanol have high frequencies (> 550 cm-1), and they do not look like rotations   Torstein Fjermestad
  • [CP2K-user] [CP2K:22039] Rotational modes of methanol have high frequencies (> 550 cm-1), and they do not look like rotations   Jürg Hutter
• [CP2K-user] [CP2K:22046] Reminder: CECAM+Psi-k School "Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond", Lausanne, March 23rd to 27th, 2026   Ari Paavo Seitsonen (apsi)
• [CP2K-user] [CP2K:22046] libyaml-cpp-pace.a not found --> can't install ACE   DazlerNL
• [CP2K-user] [CP2K:22048] Chunk regions for printing temperature gradiant   Somayeh Ahmadkhani
• [CP2K-user] [CP2K:22049] CP2K made simple   Frederick Stein
  • [CP2K-user] [CP2K:22053] Re: CP2K made simple   yis... at 163.com
• [CP2K-user] [CP2K:22050] ESP charge visualization   Andreas Döll
• [CP2K-user] [CP2K:22050] Re: Problems when running stress tensor calculations with MKL compiled CP2K   Yu Zhu
• [CP2K-user] [CP2K:22052] How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?   yis... at 163.com
  • [CP2K-user] [CP2K:22054] Re: How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?   Augustin Bussy
    • [CP2K-user] [CP2K:22054] Re: How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?   Jürg Hutter
      • [CP2K-user] [CP2K:22057] Re: How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?   yis... at 163.com
    • [CP2K-user] [CP2K:22056] Re: How to perform hybrid functional calculations for large systems using the pob-TZVP-rev2 basis set?   yis... at 163.com
• [CP2K-user] [CP2K:22058] spin-orbit coupling calculation in CP2K   Junbo Lu
  • [CP2K-user] [CP2K:22058] Re: spin-orbit coupling calculation in CP2K   Mohammadreza Shirazi
    • [CP2K-user] [CP2K:22063] Re: spin-orbit coupling calculation in CP2K   Junbo Lu
• [CP2K-user] [CP2K:22061] NEGF in CP2K   Michael LaCount
  • [CP2K-user] [CP2K:22063] Re: NEGF in CP2K   Dmitry Ryndyk
    • [CP2K-user] [CP2K:22068] Re: NEGF in CP2K   Michael LaCount
• [CP2K-user] [CP2K:22065] Energy Difference Between OT and Diagonalization in CP2K   yis... at 163.com
  • [CP2K-user] [CP2K:22065] Energy Difference Between OT and Diagonalization in CP2K   Jürg Hutter
    • [CP2K-user] [CP2K:22067] Energy Difference Between OT and Diagonalization in CP2K   yis... at 163.com
    • [CP2K-user] [CP2K:22070] Energy Difference Between OT and Diagonalization in CP2K   yis... at 163.com
• [CP2K-user] [CP2K:22067] Build Bug for CP2K v2026.1   Michael LaCount
• [CP2K-user] [CP2K:22070] Cell optimisation of Heterostructure   'Rashmi Brahma' via cp2k
• [CP2K-user] [CP2K:22071] r2SCAN CUTOFF convergence   'Max H' via cp2k
• [CP2K-user] [CP2K:22073] DFTB3 D3(BJ) GAMMA   Dobromir A Kalchevski

Last message date: Sat Jan 31 10:21:26 UTC 2026
Archived on: Sat Jan 31 10:21:31 UTC 2026

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