June 2025 Archives by subject

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Starting: Mon Jun 2 02:14:55 UTC 2025
Ending: Mon Jun 30 17:52:32 UTC 2025
Messages: 88

• [CP2K-user] [CP2K:21517] Implicit solvent DFT calculation - charge runaway using SCCS   Andreas Döll
• [CP2K-user] [CP2K:21517] Re: System exploded in NPT-F simulations   Dragoon
• [CP2K-user] [CP2K:21519] Re: Implicit solvent DFT calculation - charge runaway using SCCS   Andreas Döll
• [CP2K-user] [CP2K:21520] High CPU usage in QS calculation for 128 water molecule cluster using docker image   Rui Li
• [CP2K-user] [CP2K:21520] Re: Implicit solvent DFT calculation - charge runaway using SCCS   Marcella Iannuzzi
• [CP2K-user] [CP2K:21521] Speed comparation: the new versions of cp2k are slower than the old   li lincai
• [CP2K-user] [CP2K:21523] Problem with PBE NEB   Javsan 14
• [CP2K-user] [CP2K:21523] Re: Implicit solvent DFT calculation - charge runaway using SCCS   Andreas Döll
• [CP2K-user] [CP2K:21525] Re: Implicit solvent DFT calculation - charge runaway using SCCS   Marcella Iannuzzi
• [CP2K-user] [CP2K:21525] Re: Runs at constant voltage!   Michela Benazzi
• [CP2K-user] [CP2K:21527] Re: Runs at constant voltage!   Marcella Iannuzzi
• [CP2K-user] [CP2K:21527] XAS Calculation and NTO Analysis   qing zhou
• [CP2K-user] [CP2K:21529] Re: XAS Calculation and NTO Analysis   Tian Lu
• [CP2K-user] [CP2K:21530] Re: XAS Calculation and NTO Analysis   Augustin Bussy
• [CP2K-user] [CP2K:21531] Adding capping hydrogens for unstable oxygens in QM/MM simulation - Virtual Site approach?   Ben siu
• [CP2K-user] [CP2K:21531] Converting GTH pseudopotentials to UPF format   Nemo Chen
• [CP2K-user] [CP2K:21531] cuda cuInit error   jerryt... at gmail.com
• [CP2K-user] [CP2K:21534] Re: Implicit solvent DFT calculation - charge runaway using SCCS   Andreas Döll
• [CP2K-user] [CP2K:21535] Re: Adding capping hydrogens for unstable oxygens in QM/MM simulation - Virtual Site approach?   Marcella Iannuzzi
• [CP2K-user] [CP2K:21535] Re: Adding capping hydrogens for unstable oxygens in QM/MM simulation - Virtual Site approach?   Ben siu
• [CP2K-user] [CP2K:21537] Re: XAS Calculation and NTO Analysis   qing zhou
• [CP2K-user] [CP2K:21537] Temperature control problem (MD)   emerson p l
• [CP2K-user] [CP2K:21539] Re: Temperature control problem (MD)   Michela Benazzi
• [CP2K-user] [CP2K:21540] Changing project name iteratively | CP2K/SLURM Automation   Michela Benazzi
• [CP2K-user] [CP2K:21540] Well restraint in CP2K   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:21542] print SOC AO matrix by CP2K   Junbo Lu
• [CP2K-user] [CP2K:21543] NMR calculations with hybrid functionals in 2025.1   Konstantin Tokarev
• [CP2K-user] [CP2K:21543] NMR calculations with hybrid functionals in 2025.1   Sergio Tavares
• [CP2K-user] [CP2K:21544] Re: print SOC AO matrix by CP2K   'Jan-Robert Vogt' via cp2k
• [CP2K-user] [CP2K:21545] Forces not equivariant upon molecule rotation   Harry Richardson
• [CP2K-user] [CP2K:21546] Converting GTH pseudopotentials to UPF format   Jürg Hutter
• [CP2K-user] [CP2K:21548] Re: Adding capping hydrogens for unstable oxygens in QM/MM simulation - Virtual Site approach?   Marcella Iannuzzi
• [CP2K-user] [CP2K:21549] CP2K+WANNIER90   Virginia Carnevali
• [CP2K-user] [CP2K:21549] Forces not equivariant upon molecule rotation   Jürg Hutter
• [CP2K-user] [CP2K:21550] Temperature control problem (MD)   emerson p l
• [CP2K-user] [CP2K:21552] Temperature control problem (MD)   Marcella Iannuzzi
• [CP2K-user] [CP2K:21552] Understanding Output Files and Free Energy Derivatives in CP2K Alchemical Change Tutorial   ice ZQing
• [CP2K-user] [CP2K:21553] Forces not equivariant upon molecule rotation   Harry Richardson
• [CP2K-user] [CP2K:21554] Correlation consistent basis sets for Cerium   Benjamin Shi
• [CP2K-user] [CP2K:21556] Re: Correlation consistent basis sets for Cerium   Frederick Stein
• [CP2K-user] [CP2K:21556] Re: Well restraint in CP2K   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:21558] Ni nanoparticle convergence   Ho Chang Song
• [CP2K-user] [CP2K:21558] Re: Well restraint in CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:21560] Re: Well restraint in CP2K   bmk
• [CP2K-user] [CP2K:21561] Issue in TD-DFT, negative transitions and "intruder states"   Raphaël Rullan
• [CP2K-user] [CP2K:21562] Re: Issue in TD-DFT, negative transitions and "intruder states"   Frederick Stein
• [CP2K-user] [CP2K:21562] Re: Well restraint in CP2K   Edwin Helbert Aponte Angarita
• [CP2K-user] [CP2K:21563] Issue with multiplicity   Francesco Dellaversano
• [CP2K-user] [CP2K:21564] Understanding Output Files and Free Energy Derivatives in CP2K Alchemical Change Tutorial   ice ZQing
• [CP2K-user] [CP2K:21566] Understanding Output Files and Free Energy Derivatives in CP2K Alchemical Change Tutorial   Marcella Iannuzzi
• [CP2K-user] [CP2K:21567] Flipping Spins by Manipulating .wfn file   Vincent Luo
• [CP2K-user] [CP2K:21567] Re: Ni nanoparticle convergence   Marcella Iannuzzi
• [CP2K-user] [CP2K:21568] Re: Inquiry about applying WALL in METADYN   'yingyingying' via cp2k
• [CP2K-user] [CP2K:21570] Re: Implicit solvent DFT calculation - charge runaway using SCCS   Andreas Döll
• [CP2K-user] [CP2K:21571] Halogen correction and XTB file?   Andreas Döll
• [CP2K-user] [CP2K:21571] Halogen correction and XTB file?   Jürg Hutter
• [CP2K-user] [CP2K:21573] DFT/PRINT/CHARGEMOL section not working?   'Martin Otto' via cp2k
• [CP2K-user] [CP2K:21573] Halogen correction and XTB file?   Andreas Döll
• [CP2K-user] [CP2K:21575] Re: DFT/PRINT/CHARGEMOL section not working?   hossam.e... at gmail.com
• [CP2K-user] [CP2K:21576] Halogen correction and XTB file?   Jürg Hutter
• [CP2K-user] [CP2K:21576] Re: Inquiry about applying WALL in METADYN   Marcella Iannuzzi
• [CP2K-user] [CP2K:21577] Suspect CAM-B3LYP NMR Shieldings with GAPW + Linear Response   Sergio Tavares
• [CP2K-user] [CP2K:21578] Runtypes ENERGY_FORCE and MD   Nauman Hafeez
• [CP2K-user] [CP2K:21580] International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation (Sept 29 - Oct 1, 2025)   Xin Wu
• [CP2K-user] [CP2K:21580] Re: Runtypes ENERGY_FORCE and MD   Marcella Iannuzzi
• [CP2K-user] [CP2K:21581] Error With Large NEGF Calculation   Michael LaCount
• [CP2K-user] [CP2K:21583] Halogen correction and XTB file?   Andreas Döll
• [CP2K-user] [CP2K:21583] Suspect CAM-B3LYP NMR Shieldings with GAPW + Linear Response   Jürg Hutter
• [CP2K-user] [CP2K:21584] Halogen correction and XTB file?   Jürg Hutter
• [CP2K-user] [CP2K:21586] Re: International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation (Sept 29 - Oct 1, 2025)   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21586] Re: International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation (Sept 29 - Oct 1, 2025)   Michela Benazzi
• [CP2K-user] [CP2K:21588] Halogen correction and XTB file?   Andreas Döll
• [CP2K-user] [CP2K:21588] Temperature control problem (MD)   emerson p l
• [CP2K-user] [CP2K:21590] Clarification of R_CUTOFF in VDW_POTENTIAL   emerson p l
• [CP2K-user] [CP2K:21591] Re: Runtypes ENERGY_FORCE and MD   Nauman Hafeez
• [CP2K-user] [CP2K:21592] Clarification of R_CUTOFF in VDW_POTENTIAL   Jürg Hutter
• [CP2K-user] [CP2K:21592] Suspect CAM-B3LYP NMR Shieldings with GAPW + Linear Response   Konstantin Tokarev
• [CP2K-user] [CP2K:21594] Re: Issue with multiplicity   Marcella Iannuzzi
• [CP2K-user] [CP2K:21595] Clarification of R_CUTOFF in VDW_POTENTIAL   emerson p l
• [CP2K-user] [CP2K:21596] Temperature control problem (MD)   Michela Benazzi
• [CP2K-user] [CP2K:21597] Many jobs with same .in and CPU requirements, only one fails due to error   Michela Benazzi
• [CP2K-user] [CP2K:21597] Re: International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation (Sept 29 - Oct 1, 2025)   Xin Wu
• [CP2K-user] [CP2K:21598] Re: International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation (Sept 29 - Oct 1, 2025)   Xin Wu
• [CP2K-user] [CP2K:21599] Many jobs with same .in and CPU requirements, only one fails due to error   Krack Matthias
• [CP2K-user] [CP2K:21600] How to correctly use GLE thermostats in PIMD   '陈帅' via cp2k
• [CP2K-user] [CP2K:21601] How to handle the part with a negative coordination number in fes.dat obtained by metadynamics?   Weijian Wang
• [CP2K-user] [CP2K:21602] Re: International Autumn School on CP2K-GROMACS for Multiscale Atomistic Simulation (Sept 29 - Oct 1, 2025)   Michela Benazzi
• [CP2K-user] [CP2K:21604] Many jobs with same .in and CPU requirements, only one fails due to error   Michela Benazzi

Last message date: Mon Jun 30 17:52:32 UTC 2025
Archived on: Mon Jun 30 17:52:39 UTC 2025

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