February 2026 Archives by subject

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Starting: Mon Feb 2 09:12:36 UTC 2026
Ending: Sat Feb 28 13:13:11 UTC 2026
Messages: 55

• [CP2K-user] [CP2K:22073] r2SCAN CUTOFF convergence   Jürg Hutter
• [CP2K-user] [CP2K:22074] DFTB3 D3(BJ) GAMMA   Jürg Hutter
• [CP2K-user] [CP2K:22076] Suggestions for Improving SCF Convergence in CP2K‘s Diagonalization and K-Point Calculations   yis... at 163.com
• [CP2K-user] [CP2K:22077] DFTD3 scaling - possible bug   Bram Van der Linden
• [CP2K-user] [CP2K:22078] DFTB3 D3(BJ) GAMMA   Dobromir A Kalchevski
• [CP2K-user] [CP2K:22078] DFTB3 D3(BJ) GAMMA   Jürg Hutter
• [CP2K-user] [CP2K:22079] DFTD3 scaling - possible bug   Jürg Hutter
• [CP2K-user] [CP2K:22081] DFTD3 scaling - possible bug   Bram Van der Linden
• [CP2K-user] [CP2K:22082] DFTB3 D3(BJ) GAMMA   Dobromir A Kalchevski
• [CP2K-user] [CP2K:22083] Rotational modes of methanol have high frequencies (> 550 cm-1), and they do not look like rotations   Torstein Fjermestad
• [CP2K-user] [CP2K:22084] Energy calculation for charged system LSD/UKS ?   Andreas Döll
• [CP2K-user] [CP2K:22085] Geometric optimization vs L-BFGS criteria   Andreas Döll
• [CP2K-user] [CP2K:22085] Geometric optimization vs L-BFGS criteria   Krack, Matthias
• [CP2K-user] [CP2K:22086] NPT MD   yw zhang
• [CP2K-user] [CP2K:22088] Geometric optimization vs L-BFGS criteria   Andreas Döll
• [CP2K-user] [CP2K:22089] Re: Energy calculation for charged system LSD/UKS ?   Andreas Döll
• [CP2K-user] [CP2K:22090] GPU vs CPU performance on consumer workstation   rafa... at gmail.com
• [CP2K-user] [CP2K:22090] k-point symmetry/reduction   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:22092] Re: GPU vs CPU performance on consumer workstation   Frederick Stein
• [CP2K-user] [CP2K:22093] Re: k-point symmetry/reduction   Frederick Stein
• [CP2K-user] [CP2K:22094] Confusion about the D4 parameters   Torstein Fjermestad
• [CP2K-user] [CP2K:22095] PBE exchange functional used for the ADMM correction   Torstein Fjermestad
• [CP2K-user] [CP2K:22096] Re: PBE exchange functional used for the ADMM correction   Frederick Stein
• [CP2K-user] [CP2K:22097] How to Maintain Structural Consistency When Switching from Diagonalization to OT Algorithm in CP2K?   yis... at 163.com
• [CP2K-user] [CP2K:22098] Re: Confusion about the D4 parameters   Johann Pototschnig
• [CP2K-user] [CP2K:22099] r2SCAN CUTOFF convergence   'Max H' via cp2k
• [CP2K-user] [CP2K:22099] Re: Energy calculation for charged system LSD/UKS ?   bmk
• [CP2K-user] [CP2K:22101] Cerium ADMM generation   Michele Loriso
• [CP2K-user] [CP2K:22101] Re: Energy calculation for charged system LSD/UKS ?   Andreas Döll
• [CP2K-user] [CP2K:22103] QM/MM Interaction When Using MLCG Force Field via PLUMED   Somayeh Ahmadkhani
• [CP2K-user] [CP2K:22104] Re: GPU vs CPU performance on consumer workstation   rafa... at gmail.com
• [CP2K-user] [CP2K:22104] Re: k-point symmetry/reduction   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:22105] Cerium ADMM generation   Jürg Hutter
• [CP2K-user] [CP2K:22106] Facing geometry optimization issue   Kaustubh Pathak
• [CP2K-user] [CP2K:22108] Re: GPU vs CPU performance on consumer workstation   Frederick Stein
• [CP2K-user] [CP2K:22109] When using the diagonalization method for semiconductors, should the SMEAR parameter be included?   yis... at 163.com
• [CP2K-user] [CP2K:22110] Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Harry Lim
• [CP2K-user] [CP2K:22110] Slater transition potential (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Harry Lim
• [CP2K-user] [CP2K:22110] Vertical Ionization Potential (VIE) using GW formalism   Ivan Gladich
• [CP2K-user] [CP2K:22111] Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Harry Lim
• [CP2K-user] [CP2K:22112] Re: Facing geometry optimization issue   Marcella Iannuzzi
• [CP2K-user] [CP2K:22113] Re: Facing geometry optimization issue   Kaustubh Pathak
• [CP2K-user] [CP2K:22113] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Marcella Iannuzzi
• [CP2K-user] [CP2K:22115] Re: QM/MM Interaction When Using MLCG Force Field via PLUMED   Marcella Iannuzzi
• [CP2K-user] [CP2K:22116] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Harry Lim
• [CP2K-user] [CP2K:22117] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Harry Lim
• [CP2K-user] [CP2K:22118] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Marcella Iannuzzi
• [CP2K-user] [CP2K:22119] Re: Question on Slater TP (half-core-hole) setup for C 1s / O 1s binding energies in CP2K (GAPW)   Harry Lim
• [CP2K-user] [CP2K:22120] Re: The KERKER mixing method may be more suitable than the BROYDEN mixing method for calculations involving magnetic systems.   Shiyang Wang (W0728)
• [CP2K-user] [CP2K:22120] The KERKER mixing method may be more suitable than the BROYDEN mixing method for calculations involving magnetic systems.   yis... at 163.com
• [CP2K-user] [CP2K:22122] Re: The KERKER mixing method may be more suitable than the BROYDEN mixing method for calculations involving magnetic systems.   yis... at 163.com
• [CP2K-user] [CP2K:22123] Re: The KERKER mixing method may be more suitable than the BROYDEN mixing method for calculations involving magnetic systems.   yis... at 163.com
• [CP2K-user] [CP2K:22123] Re: The KERKER mixing method may be more suitable than the BROYDEN mixing method for calculations involving magnetic systems.   Shiyang Wang (W0728)
• [CP2K-user] [CP2K:22125] CP2K constrained MD: O–H coordination number constraint does not prevent OH bond breaking   Qi Zhang
• [CP2K-user] [CP2K:22126] Re: CP2K constrained MD: O–H coordination number constraint does not prevent OH bond breaking   Marcella Iannuzzi

Last message date: Sat Feb 28 13:13:11 UTC 2026
Archived on: Sat Feb 28 13:13:16 UTC 2026

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