September 2024 Archives by subject

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Starting: Sun Sep 1 02:26:20 UTC 2024
Ending: Mon Sep 30 21:37:40 UTC 2024
Messages: 90

• [CP2K-user] [CP2K:20645] POWELL| Error in trust region   Cheng
• [CP2K-user] [CP2K:20645] System Exploded During MD Simulation with NequIP Potential   'Kam-Tung Chan (Tonybill)' via cp2k
• [CP2K-user] [CP2K:20647] Compiling CP2K2024.2 with SIRIUS 7.6.0   Hossein Mirhosseini
• [CP2K-user] [CP2K:20648] Re: Cp2k EMAX_SPLINE issue   Marcella Iannuzzi
• [CP2K-user] [CP2K:20649] for RVV10L   xuan Garrett
• [CP2K-user] [CP2K:20649] Re: Large displacement in atomic position of atoms of MgO(100) layer   Marcella Iannuzzi
• [CP2K-user] [CP2K:20651] for RVV10L   Jürg Hutter
• [CP2K-user] [CP2K:20651] Re: System Exploded During MD Simulation with NequIP Potential   tkuehne
• [CP2K-user] [CP2K:20652] for RVV10L   xuan Garrett
• [CP2K-user] [CP2K:20654] Compiling CP2K2024.2 with SIRIUS 7.6.0   Krack Matthias
• [CP2K-user] [CP2K:20654] How to output atomic force without the contribution from the constraint using PLUMED   zhouk... at gmail.com
• [CP2K-user] [CP2K:20655] DIIS does not turn on   bartosz mazur
• [CP2K-user] [CP2K:20656] DIIS does not turn on   Krack Matthias
• [CP2K-user] [CP2K:20658] Compiling cp2k 2024.2   lorenzo briccolani
• [CP2K-user] [CP2K:20659] Raman Spectroscopy Calculation approximation   Cheng
• [CP2K-user] [CP2K:20660] Re: Compiling cp2k 2024.2   Frederick Stein
• [CP2K-user] [CP2K:20661] Compiling CP2K2024.2 with SIRIUS 7.6.0   Johann Pototschnig
• [CP2K-user] [CP2K:20661] Re: System Exploded During MD Simulation with NequIP Potential   'Kam-Tung Chan (Tonybill)' via cp2k
• [CP2K-user] [CP2K:20663] the code for "hydrogen insertion method"   peng liu
• [CP2K-user] [CP2K:20663] WT-MTD with and without PLUMED   san zhang
• [CP2K-user] [CP2K:20664] Re: Energies of the atoms of my system   Jakob Brauer
• [CP2K-user] [CP2K:20666] Re: Calculation of dipole moment using voronoi integration   Nathalie Smith
• [CP2K-user] [CP2K:20667] Re: Calculation of dipole moment using voronoi integration   Nathalie Smith
• [CP2K-user] [CP2K:20668] Re: Energies of the atoms of my system   Nathalie Smith
• [CP2K-user] [CP2K:20669] LiCl is running slower than KCl   Hung Nguyen
• [CP2K-user] [CP2K:20670] Re: LiCl is running slower than KCl   Frederick Stein
• [CP2K-user] [CP2K:20671] LiCl is running slower than KCl   Jürg Hutter
• [CP2K-user] [CP2K:20671] Re: LiCl is running slower than KCl   Hung Nguyen
• [CP2K-user] [CP2K:20672] Re: LiCl is running slower than KCl   'Debmalya Ray' via cp2k
• [CP2K-user] [CP2K:20674] LiCl is running slower than KCl   Hung Nguyen
• [CP2K-user] [CP2K:20675] Re: LiCl is running slower than KCl   Hung Nguyen
• [CP2K-user] [CP2K:20676] Calculation of atom charges using the REPEAT method   emerson p l
• [CP2K-user] [CP2K:20676] Referencing Sanliang Ling & Ben Slater for MOLOPT_UCL   ChStCo
• [CP2K-user] [CP2K:20677] Incorrect Band gaps from simple calculations   Thomas Kasel
• [CP2K-user] [CP2K:20678] Calculation of atom charges using the REPEAT method   Jürg Hutter
• [CP2K-user] [CP2K:20679] Atomic energies   Jakob Brauer
• [CP2K-user] [CP2K:20680] Atomic energies   Jürg Hutter
• [CP2K-user] [CP2K:20681] Incorrect Band gaps from simple calculations   Jürg Hutter
• [CP2K-user] [CP2K:20683] Atomic energies   Jakob Brauer
• [CP2K-user] [CP2K:20683] Atomic energies   Jürg Hutter
• [CP2K-user] [CP2K:20684] How to display force information on fixed atoms   shumao zeng
• [CP2K-user] [CP2K:20684] how to display force information on fixed atoms when doing MD   shumao zeng
• [CP2K-user] [CP2K:20687] CP2K minor version 2024.3 released   Ole Schütt
• [CP2K-user] [CP2K:20687] Incorrect Band gaps from simple calculations   Thomas Kasel
• [CP2K-user] [CP2K:20689] Atomic energies   Jakob Brauer
• [CP2K-user] [CP2K:20689] Example input file for OVERLAP_DELTAT   Zhou Panwang
• [CP2K-user] [CP2K:20690] How to model ortho and para hydorgen in cp2k   gayathri devi
• [CP2K-user] [CP2K:20691] Re: Installation on M1 Mac   Yu Huajie
• [CP2K-user] [CP2K:20692] Calculation of atom charges using the REPEAT method   emerson p l
• [CP2K-user] [CP2K:20694] Incorrect Band gaps from simple calculations   Thomas Kasel
• [CP2K-user] [CP2K:20695] Example input file for OVERLAP_DELTAT   Jürg Hutter
• [CP2K-user] [CP2K:20695] Quick Question on vdW TS   hasan-... at hotmail.com
• [CP2K-user] [CP2K:20696] How to model ortho and para hydorgen in cp2k   Jürg Hutter
• [CP2K-user] [CP2K:20697] Calculation of atom charges using the REPEAT method   Jürg Hutter
• [CP2K-user] [CP2K:20698] Incorrect Band gaps from simple calculations   Jürg Hutter
• [CP2K-user] [CP2K:20699] Quick Question on vdW TS   Jürg Hutter
• [CP2K-user] [CP2K:20700] compilation issue with cp2k-2024.2 (both gnu and Intel)   giacomo buccella
• [CP2K-user] [CP2K:20701] compilation issue with cp2k-2024.2 (both gnu and Intel)   Sagnik Mukhopadhyay
• [CP2K-user] [CP2K:20702] compilation issue with cp2k-2024.2 (both gnu and Intel)   giacomo buccella
• [CP2K-user] [CP2K:20704] Incorrect Band gaps from simple calculations   Thomas Kasel
• [CP2K-user] [CP2K:20704] Incorrect Band gaps from simple calculations   Lucas Lodeiro
• [CP2K-user] [CP2K:20706] Incorrect Band gaps from simple calculations   Thomas Kasel
• [CP2K-user] [CP2K:20707] compilation issue with cp2k-2024.2 (both gnu and Intel)   Johann Pototschnig
• [CP2K-user] [CP2K:20708] compilation issue with cp2k-2024.2 (both gnu and Intel)   Johann Pototschnig
• [CP2K-user] [CP2K:20709] complication issue with cp2kv2024.3   'Colin Hylton-Farrington' via cp2k
• [CP2K-user] [CP2K:20710] Different kind of potentials: Basis-set and pseudo-potential of atomic kind 'Ga' were optimized for different valence electron numbers.   Michela Benazzi
• [CP2K-user] [CP2K:20711] Re: complication issue with cp2kv2024.3   Johann Pototschnig
• [CP2K-user] [CP2K:20712] out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   yj jiang
• [CP2K-user] [CP2K:20712] Re: Different kind of potentials: Basis-set and pseudo-potential of atomic kind 'Ga' were optimized for different valence electron numbers.   Frederick Stein
• [CP2K-user] [CP2K:20713] Incorrect Band gaps from simple calculations   Lucas Lodeiro
• [CP2K-user] [CP2K:20715] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   Frederick Stein
• [CP2K-user] [CP2K:20716] Incorrect Band gaps from simple calculations   Thomas Kasel
• [CP2K-user] [CP2K:20717] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   Frederick Stein
• [CP2K-user] [CP2K:20718] Re: Different kind of potentials: Basis-set and pseudo-potential of atomic kind 'Ga' were optimized for different valence electron numbers.   Michela Benazzi
• [CP2K-user] [CP2K:20719] Re: complication issue with cp2kv2024.3   'Colin Hylton-Farrington' via cp2k
• [CP2K-user] [CP2K:20720] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   Augustin Bussy
• [CP2K-user] [CP2K:20721] Point charge embedded cluster calculations   Michael Ingham
• [CP2K-user] [CP2K:20722] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   yj jiang
• [CP2K-user] [CP2K:20723] Negative HOMO - LUMO gap   Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2)
• [CP2K-user] [CP2K:20723] Point charge embedded cluster calculations   Jürg Hutter
• [CP2K-user] [CP2K:20725] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   Augustin Bussy
• [CP2K-user] [CP2K:20726] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   yj jiang
• [CP2K-user] [CP2K:20727] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   yj jiang
• [CP2K-user] [CP2K:20728] Re: out of memory: C3N4 (56 atoms) HES06 + RI-HFX + ADMM   Augustin Bussy
• [CP2K-user] [CP2K:20729] Polarizability calculation   Simone Ritarossi
• [CP2K-user] [CP2K:20730] Re: Plotting Metadynamics Colvar with graph.psmp   Saurabh Negi
• [CP2K-user] [CP2K:20731] Regadring plotting minimum energy path   Saurabh Negi
• [CP2K-user] [CP2K:20732] 6-31+G(d) basis set? + anion questions   Michela Benazzi
• [CP2K-user] [CP2K:20732] 6-31+G(d) basis set? + anion questions   Krack Matthias
• [CP2K-user] [CP2K:20733] Adsorption of organic molecules on metal surface   Hanaa Sari

Last message date: Mon Sep 30 21:37:40 UTC 2024
Archived on: Tue Oct 1 01:33:18 UTC 2024

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