October 2026 Archives by author

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Starting: Thu Oct 1 17:40:46 UTC 2026
Ending: Fri Oct 30 08:17:51 UTC 2026
Messages: 21

• [CP2K-user] [CP2K:22429] Large fluctuations in QM/MM cons qty. with GAUSS   Sinjini Bhattacharjee
• [CP2K-user] [CP2K:22438] r2SCAN forces are not the energy derivative with the default XC_DERIV at moderate cutoffs   Carlos Corral-Casas
• [CP2K-user] [CP2K:22435] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   Thomas Kühne
• [CP2K-user] [CP2K:22439] r2SCAN forces are not the energy derivative with the default XC_DERIV at moderate cutoffs   Thomas Kühne
• [CP2K-user] [CP2K:22440] Surface Dipole Moment of slab + molecule system   Thomas Kühne
• [CP2K-user] [CP2K:22441] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   Thomas Kühne
• [CP2K-user] [CP2K:22442] Difficulty converging all electron magnetic system   Thomas Kühne
• [CP2K-user] [CP2K:22446] GAPW_XC + r2SCAN: analytic forces and stress disagree with finite differences (CP2K 2026.2)   Thomas Kühne
• [CP2K-user] [CP2K:22430] Cons. Qty discrete jumps with FIST   Steven Minniear
• [CP2K-user] [CP2K:22437] Surface Dipole Moment of slab + molecule system   Wim Ruhwinkel
• [CP2K-user] [CP2K:22448] Difficulty converging all electron magnetic system   Craig Schwartz
• [CP2K-user] [CP2K:22431] Cons. Qty discrete jumps with FIST   'Jürg Hutter' via cp2k
• [CP2K-user] [CP2K:22433] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   'Jürg Hutter' via cp2k
• [CP2K-user] [CP2K:22445] Re: DDEC6 Charges, Valence Density Mismatch   tkuehne
• [CP2K-user] [CP2K:22433] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   liu wei
• [CP2K-user] [CP2K:22435] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   liu wei
• [CP2K-user] [CP2K:22437] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   liu wei
• [CP2K-user] [CP2K:22444] Question about Al (GTH-SCAN-q3) forces with r2SCAN compared with all-electron / PAW results   liu wei
• [CP2K-user] [CP2K:22446] GAPW_XC + r2SCAN: analytic forces and stress disagree with finite differences (CP2K 2026.2)   liu wei
• [CP2K-user] [CP2K:22448] GAPW_XC + r2SCAN: analytic forces and stress disagree with finite differences (CP2K 2026.2)   liu wei
• [CP2K-user] [CP2K:22449] DFT+U geometry optimization of CuAl₂O₄ slab + H₂O never converges — what should I do next?   双磊

Last message date: Fri Oct 30 08:17:51 UTC 2026
Archived on: Fri Oct 30 09:06:24 UTC 2026

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