February 2025 Archives by date

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Starting: Sat Feb 1 04:25:18 UTC 2025
Ending: Fri Feb 28 09:37:34 UTC 2025
Messages: 126

• [CP2K-user] [CP2K:21100] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21101] Unexpected Local Log Files Generated in CP2K Runs   abd el ali el omrani
• [CP2K-user] [CP2K:21103] Re: Unexpected Local Log Files Generated in CP2K Runs   Frederick Stein
• [CP2K-user] [CP2K:21103] MD Equilibration Issue – Temperature Fluctuations in CP2K   Hasan Tunçer
• [CP2K-user] [CP2K:21104] MD Equilibration Issue – Temperature Fluctuations in CP2K   Jürg Hutter
• [CP2K-user] [CP2K:21105] MD Equilibration Issue – Temperature Fluctuations in CP2K   Thomas Kühne
• [CP2K-user] [CP2K:21107] GAPW forces are 0   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21108] Re: GAPW forces are 0   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21109] GAPW: setting r_loc for Zr and Hf   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21109] Difficulty in assigning the &BS section in CP2K   Naina Sethi
• [CP2K-user] [CP2K:21111] MD Equilibration Issue – Temperature Fluctuations in CP2K   Hasan Tunçer
• [CP2K-user] [CP2K:21110] MD Equilibration Issue – Temperature Fluctuations in CP2K   Hasan Tunçer
• [CP2K-user] [CP2K:21112] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21113] Need help, issue with Ice Slab Simulation (NVT Equilibration)   ozasvita
• [CP2K-user] [CP2K:21114] Help with Temperature Fluctuations in MD   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21115] SiO2 - surface optimization   BHARATHY R
• [CP2K-user] [CP2K:21117] Re: SiO2 - surface optimization   Frederick Stein
• [CP2K-user] [CP2K:21117] SiO2 - surface optimization   Jürg Hutter
• [CP2K-user] [CP2K:21118] for hard convergence of geo_opt   xuan Garrett
• [CP2K-user] [CP2K:21119] Help with Temperature Fluctuations in MD   Lucas Lodeiro
• [CP2K-user] [CP2K:21120] string method   Leonardo Serafim
• [CP2K-user] [CP2K:21121] Help with Temperature Fluctuations in MD   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21123] Unable to optimise Cr(III) dimer complex   Naina Sethi
• [CP2K-user] [CP2K:21124] Re: Help with Temperature Fluctuations in MD   Hasan Tunçer
• [CP2K-user] [CP2K:21123] Auto-Basis for ADMM AUX-BASIS   Michael LaCount
• [CP2K-user] [CP2K:21126] Re: Auto-Basis for ADMM AUX-BASIS   Frederick Stein
• [CP2K-user] [CP2K:21126] Counterpoise correction with Grimme D4   Holger Sassnick
• [CP2K-user] [CP2K:21128] Re: Counterpoise correction with Grimme D4   Quentin Pessemesse
• [CP2K-user] [CP2K:21129] Re: Counterpoise correction with Grimme D4   Quentin Pessemesse
• [CP2K-user] [CP2K:21130] Initial wavefunction guess for MULTIPLE_UNIT_CELL run   Konstantin Tokarev
• [CP2K-user] [CP2K:21130] Re: Counterpoise correction with Grimme D4   Holger Sassnick
• [CP2K-user] [CP2K:21131] Re: Counterpoise correction with Grimme D4   Jürg Hutter
• [CP2K-user] [CP2K:21133] Issue Running REFTRAJ with Variable Volume for NaCl System   Anmol
• [CP2K-user] [CP2K:21134] (wrong) phonons with r2SCAN   'Tyler Sterling' via cp2k
• [CP2K-user] [CP2K:21134] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21135] Graphene nano stripe (GNS) optimisation   Giuseppe Zollo
• [CP2K-user] [CP2K:21137] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   'Tyler Sterling' via cp2k
• [CP2K-user] [CP2K:21138] Re: Unable to optimise Cr(III) dimer complex   Quentin Pessemesse
• [CP2K-user] [CP2K:21139] Re: Issue Running REFTRAJ with Variable Volume for NaCl System   Marcella Iannuzzi
• [CP2K-user] [CP2K:21140] metadynamics energy convergence   'SAURABH SINGH' via cp2k
• [CP2K-user] [CP2K:21140] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21141] Graphene nano stripe (GNS) optimisation   Jürg Hutter
• [CP2K-user] [CP2K:21143] Graphene nano stripe (GNS) optimisation   Giuseppe Zollo
• [CP2K-user] [CP2K:21142] Re: Counterpoise correction with Grimme D4   Holger Sassnick
• [CP2K-user] [CP2K:21145] Graphene nano stripe (GNS) optimisation   Frederick Stein
• [CP2K-user] [CP2K:21145] Graphene nano stripe (GNS) optimisation   Giuseppe Zollo
• [CP2K-user] [CP2K:21147] Graphene nano stripe (GNS) optimisation   Frederick Stein
• [CP2K-user] [CP2K:21147] Graphene nano stripe (GNS) optimisation   Krack Matthias
• [CP2K-user] [CP2K:21148] Graphene nano stripe (GNS) optimisation   Giuseppe Zollo
• [CP2K-user] [CP2K:21150] Graphene nano stripe (GNS) optimisation   Giuseppe Zollo
• [CP2K-user] [CP2K:21150] Grimme D3 Correction to CO2 System @ 1200 K   Michela Benazzi
• [CP2K-user] [CP2K:21151] Re: Auto-Basis for ADMM AUX-BASIS   Michael LaCount
• [CP2K-user] [CP2K:21153] Graphene nano stripe (GNS) optimisation   Giuseppe Zollo
• [CP2K-user] [CP2K:21154] Re: Grimme D3 Correction to CO2 System @ 1200 K   Quentin Pessemesse
• [CP2K-user] [CP2K:21155] Re: metadynamics energy convergence   Quentin Pessemesse
• [CP2K-user] [CP2K:21155] Re: Grimme D3 Correction to CO2 System @ 1200 K   Michela Benazzi
• [CP2K-user] [CP2K:21156] Re: Issue Running REFTRAJ with Variable Volume for NaCl System   Anmol
• [CP2K-user] [CP2K:21157] Re: Grimme D3 Correction to CO2 System @ 1200 K   Quentin Pessemesse
• [CP2K-user] [CP2K:21158] Grimme D3 Correction to CO2 System @ 1200 K   Ari Paavo Seitsonen
• [CP2K-user] [CP2K:21160] MD Equilibration Issue – Temperature Fluctuations in CP2K   Hasan Tunçer
• [CP2K-user] [CP2K:21159] Re: Job failed for large structure but ran perfectly for smaller structure   Abrar Fahim Navid
• [CP2K-user] [CP2K:21162] Re: metadynamics energy convergence   'SAURABH SINGH' via cp2k
• [CP2K-user] [CP2K:21163] can this be called convergence in metadynamics?   'SAURABH SINGH' via cp2k
• [CP2K-user] [CP2K:21164] Re: can this be called convergence in metadynamics?   'SAURABH SINGH' via cp2k
• [CP2K-user] [CP2K:21165] Re: metadynamics energy convergence   Quentin Pessemesse
• [CP2K-user] [CP2K:21165] CP2K-NEWTONX interface   Pavel Rukin
• [CP2K-user] [CP2K:21165] CP2K-NEWTONX interface   Pavel Rukin
• [CP2K-user] [CP2K:21167] Setting up GAPW for heavy elements   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21167] CP2K-NEWTONX interface   Anna Hehn
• [CP2K-user] [CP2K:21168] CP2K: How to Define a Molecule and Restrict Lennard-Jones Interactions Within It?   Planck
• [CP2K-user] [CP2K:21170] Re: CP2K: How to Define a Molecule and Restrict Lennard-Jones Interactions Within It?   Marcella Iannuzzi
• [CP2K-user] [CP2K:21170] Re: Counterpoise correction with Grimme D4   Jürg Hutter
• [CP2K-user] [CP2K:21172] Adsorption calculation   Oksana Grinevich
• [CP2K-user] [CP2K:21172] CP2K-NEWTONX interface   Pavel Rukin
• [CP2K-user] [CP2K:21172] CP2K-NEWTONX interface   Pavel Rukin
• [CP2K-user] [CP2K:21174] Re: CP2K: How to Define a Molecule and Restrict Lennard-Jones Interactions Within It?   Rajgowrav Cheenikundil
• [CP2K-user] [CP2K:21175] QM/MM DNA simulation using AMBER force field   'jmchaffi jmchaffi' via cp2k
• [CP2K-user] [CP2K:21175] energy jumps during MD trajectory with implicit solvation   Sergio Tavares
• [CP2K-user] [CP2K:21177] Re: Counterpoise correction with Grimme D4   Holger Sassnick
• [CP2K-user] [CP2K:21178] Re: Counterpoise correction with Grimme D4   Jürg Hutter
• [CP2K-user] [CP2K:21180] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional   Raphaël Rullan
• [CP2K-user] [CP2K:21181] Re: Adsorption calculation   Quentin Pessemesse
• [CP2K-user] [CP2K:21182] Shake does not converge   Quentin Pessemesse
• [CP2K-user] [CP2K:21183] Restart does not write to .ener   Quentin Pessemesse
• [CP2K-user] [CP2K:21184] Re: Restart does not write to .ener   Quentin Pessemesse
• [CP2K-user] [CP2K:21185] Parallel efficiency and post-processing of localization   Chiahsin Chu
• [CP2K-user] [CP2K:21185] Getting positive energy values in xyz file. solution is also not converging   Gayathri
• [CP2K-user] [CP2K:21185] Positive energy values in xyz file..solution not converging   gayathri devi
• [CP2K-user] [CP2K:21186] Positive energy values in xyz file..solution not converging   Krack Matthias
• [CP2K-user] [CP2K:21187] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional   Jürg Hutter
• [CP2K-user] [CP2K:21188] CP2K-NEWTONX interface   Anna Hehn
• [CP2K-user] [CP2K:21190] Hybrid Functionals and GPU usage   'Laurie Stevens' via cp2k
• [CP2K-user] [CP2K:21190] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional   Raphaël Rullan
• [CP2K-user] [CP2K:21192] Re: Hybrid Functionals and GPU usage   Frederick Stein
• [CP2K-user] [CP2K:21192] Re: Issue with excitation energies (TDDFT) when using the wB97XD functional   Jürg Hutter
• [CP2K-user] [CP2K:21195] Langevin simulation error in CP2K   张逸晨
• [CP2K-user] [CP2K:21194] CP2K-NEWTONX interface   Zhou Panwang
• [CP2K-user] [CP2K:21193] OVERLAP_DELTAT   Zhou Panwang
• [CP2K-user] [CP2K:21197] Re: Langevin simulation error in CP2K   Marcella Iannuzzi
• [CP2K-user] [CP2K:21198] CUTOFF and REL_CUTOFF convergence   Albert Makhmudov
• [CP2K-user] [CP2K:21197] Problems with SCF convergence and question regarding SCF/MIXING   'Martin Otto' via cp2k
• [CP2K-user] [CP2K:21199] Re: Counterpoise correction with Grimme D4   Holger Sassnick
• [CP2K-user] [CP2K:21200] Re: Counterpoise correction with Grimme D4   Quentin Pessemesse
• [CP2K-user] [CP2K:21202] nudged elastic band CP2K diffusion path cathode   DMITRII Drugov
• [CP2K-user] [CP2K:21202] Re: Counterpoise correction with Grimme D4   Jürg Hutter
• [CP2K-user] [CP2K:21203] SCF convergence problem for high-energy geometries   Andrew Qin
• [CP2K-user] [CP2K:21204] Speed comparation: the new versions of cp2k are slower than the old   li lincai
• [CP2K-user] [CP2K:21205] Re: Counterpoise correction with Grimme D4   Holger Sassnick
• [CP2K-user] [CP2K:21207] Re: Langevin simulation error in CP2K   张逸晨
• [CP2K-user] [CP2K:21206] Inquiry Regarding Temperature Stability in Langevin MD Simulation with Graphene and Fe Atom System   张逸晨
• [CP2K-user] [CP2K:21208] ECP Gradients NYI   Sophie Cooper
• [CP2K-user] [CP2K:21210] Re: ECP Gradients NYI   Augustin Bussy
• [CP2K-user] [CP2K:21210] CP2K-NEWTONX interface   Anna Hehn
• [CP2K-user] [CP2K:21211] Planar average potential along Z in &EXTERNAL_POTENTIAL   xuan Garrett
• [CP2K-user] [CP2K:21213] potential energy definition in MD   fsai... at gmail.com
• [CP2K-user] [CP2K:21214] Energy Discrepancy in NPT Equilibration   ozasvita
• [CP2K-user] [CP2K:21213] Energy Discrepancy in NPT Equilibration   ozasvita
• [CP2K-user] [CP2K:21215] CP2K 2023.2 heap memory corruption   Ben siu
• [CP2K-user] [CP2K:21216] potential energy definition in MD   Jürg Hutter
• [CP2K-user] [CP2K:21217] Speed comparation: the new versions of cp2k are slower than the old   Jürg Hutter
• [CP2K-user] [CP2K:21218] Parallel efficiency and post-processing of localization   Jürg Hutter
• [CP2K-user] [CP2K:21220] Calculating binding energy   Oksana Grinevich
• [CP2K-user] [CP2K:21220] SCF convergence problem for high-energy geometries   Jürg Hutter
• [CP2K-user] [CP2K:21222] Constraining the OH covalent bond distance in liquid water   Giuseppe Cassone
• [CP2K-user] [CP2K:21222] Re: ECP Gradients NYI   Sophie Cooper
• [CP2K-user] [CP2K:21223] Energy Minimization with Volume Constraint   Niccolò Di Eugenio

Last message date: Fri Feb 28 09:37:34 UTC 2025
Archived on: Fri Feb 28 09:38:11 UTC 2025

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