January 2025 Archives by thread

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Starting: Wed Jan 1 09:52:30 UTC 2025
Ending: Fri Jan 31 12:31:43 UTC 2025
Messages: 98

• [CP2K-user] [CP2K:21004] Is there any diffence between GTH basis set and other basis set in definition?   yj jiang
• [CP2K-user] [CP2K:21005] CP2K version 2025.1 released   Ole Schütt
• [CP2K-user] [CP2K:21005] Convergence Issues   Soumyadeep Mukherjee
• [CP2K-user] [CP2K:21007] CAM_B3LYP usage   Miguel RP
  • [CP2K-user] [CP2K:21009] Re: CAM_B3LYP usage   Beliz Gökmen
    • [CP2K-user] [CP2K:21010] Re: CAM_B3LYP usage   Miguel RP
      • [CP2K-user] [CP2K:21022] Re: CAM_B3LYP usage   Frederick Stein
• [CP2K-user] [CP2K:21006] Optimized hexagonal Ru bulk   Hanaa Sari
• [CP2K-user] [CP2K:21010] Excessive amount of geometry points calculated in parallel VIBRATIONAL_ANALYSIS run   Konstantin Tokarev
• [CP2K-user] [CP2K:21012] How to improve energy convergence?   Hana
  • [CP2K-user] [CP2K:21013] Re: How to improve energy convergence?   Frederick Stein
    • [CP2K-user] [CP2K:21024] Re: How to improve energy convergence?   Hana
      • [CP2K-user] [CP2K:21038] Re: How to improve energy convergence?   Frederick Stein
      • [CP2K-user] [CP2K:21062] Re: How to improve energy convergence?   Hana
• [CP2K-user] [CP2K:21013] Excluding LINK H Atoms from Charge Contribution in RESP Fitting   Souvik Mondal
• [CP2K-user] [CP2K:21014] PDOS calculation using hybrid functionals in CP2K   Xiao
  • [CP2K-user] [CP2K:21015] PDOS calculation using hybrid functionals in CP2K   xuan Garrett
• [CP2K-user] [CP2K:21017] Performance degregation for DCDFT starting with CP2K 2024.2   Ralf Frischmann
  • [CP2K-user] [CP2K:21018] Re: Performance degregation for DCDFT starting with CP2K 2024.2   Augustin Bussy
    • [CP2K-user] [CP2K:21030] Re: Performance degregation for DCDFT starting with CP2K 2024.2   Ralf Frischmann
      • [CP2K-user] [CP2K:21032] Re: Performance degregation for DCDFT starting with CP2K 2024.2   Augustin Bussy
• [CP2K-user] [CP2K:21018] Advice on Simulated Annealing for Molecule-Substrate Interaction in CP2K   Rishikanta Mayengbam
• [CP2K-user] [CP2K:21020] UZH vs non-UZH basis sets, SCF convergence   Martin Konôpka
  • [CP2K-user] [CP2K:21021] Re: UZH vs non-UZH basis sets, SCF convergence   Martin Konôpka
  • [CP2K-user] [CP2K:21043] UZH vs non-UZH basis sets, SCF convergence   Thomas Kühne
• [CP2K-user] [CP2K:21023] Commitee deepmd on CP2K   Muhammad Saleh
• [CP2K-user] [CP2K:21025] Total electrostatic potential of nuclei and electrons   chaizi... at gmail.com
  • [CP2K-user] [CP2K:21027] Total electrostatic potential of nuclei and electrons   Jürg Hutter
    • [CP2K-user] [CP2K:21029] Total electrostatic potential of nuclei and electrons   chaizi... at gmail.com
    • [CP2K-user] [CP2K:21031] Total electrostatic potential of nuclei and electrons   chaizi... at gmail.com
      • [CP2K-user] [CP2K:21032] Total electrostatic potential of nuclei and electrons   Jürg Hutter
      • [CP2K-user] [CP2K:21035] Total electrostatic potential of nuclei and electrons   chaizi... at gmail.com
• [CP2K-user] [CP2K:21025] Discrepancy in Basis Set File   Kha Trinh
  • [CP2K-user] [CP2K:21026] Discrepancy in Basis Set File   Krack Matthias
    • [CP2K-user] [CP2K:21033] Discrepancy in Basis Set File   Kha Trinh
• [CP2K-user] [CP2K:21035] Extremely Slow Performance When Running H2O-4096.inp with CP2K 7.1 and HMPI   'Wu Seng' via cp2k
• [CP2K-user] [CP2K:21037] Dipole Moment Derivative   Lenard Carroll
• [CP2K-user] [CP2K:21039] Issue with excitation energies (TDDFT) when using the wB97XD functional   Raphaël Rullan
• [CP2K-user] [CP2K:21040] Re: Resolving MPI limitations with the wavelet Poisson solver for a large system   Frederick Stein
• [CP2K-user] [CP2K:21039] Differences Between Mulliken and Hirshfeld Charge Analysis   Kha Trinh
  • [CP2K-user] [CP2K:21049] Differences Between Mulliken and Hirshfeld Charge Analysis   Thomas Kühne
• [CP2K-user] [CP2K:21040] CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)   Michela Benazzi
  • [CP2K-user] [CP2K:21042] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)   Frederick Stein
    • [CP2K-user] [CP2K:21044] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)   Michela Benazzi
      • [CP2K-user] [CP2K:21046] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)   Frederick Stein
      • [CP2K-user] [CP2K:21068] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)   Michela Benazzi
      • [CP2K-user] [CP2K:21070] Re: CELL vs POISSON periodicities do not match. (I do not have an active POISSON section)   Frederick Stein
• [CP2K-user] [CP2K:21042] Issue with SCF Calculations During MD Steps in CP2K   abd el ali el omrani
• [CP2K-user] [CP2K:21046] hybrid functioanls   Miguel RP
  • [CP2K-user] [CP2K:21047] hybrid functioanls   Krack Matthias
    • [CP2K-user] [CP2K:21048] hybrid functioanls   Miguel RP
      • [CP2K-user] [CP2K:21050] hybrid functioanls   Jürg Hutter
      • [CP2K-user] [CP2K:21055] hybrid functioanls   Miguel RP
      • [CP2K-user] [CP2K:21057] hybrid functioanls   Jürg Hutter
      • [CP2K-user] [CP2K:21051] hybrid functioanls   Krack Matthias
      • [CP2K-user] [CP2K:21072] hybrid functioanls   Miguel RP
      • [CP2K-user] [CP2K:21074] hybrid functioanls   Frederick Stein
• [CP2K-user] [CP2K:21055] CDFT geometry optimization convergence issue   'Akanksha' via cp2k
  • [CP2K-user] [CP2K:21061] Re: CDFT geometry optimization convergence issue   uca... at ucl.ac.uk
• [CP2K-user] [CP2K:21053] Compilation error during the SIRIUS build for GPU   Dobromir A Kalchevski
  • [CP2K-user] [CP2K:21054] Re: Compilation error during the SIRIUS build for GPU   Dobromir A Kalchevski
    • [CP2K-user] [CP2K:21059] Re: Compilation error during the SIRIUS build for GPU   Dobromir A Kalchevski
• [CP2K-user] [CP2K:21055] Use libint2 compiled with explicit SIMD instructions?   Ralf Frischmann
  • [CP2K-user] [CP2K:21060] Re: Use libint2 compiled with explicit SIMD instructions?   Ralf Frischmann
• [CP2K-user] [CP2K:21063] Question about total and molecular dipoles   Hana
  • [CP2K-user] [CP2K:21063] Question about total and molecular dipoles   Fangyong Yan
    • [CP2K-user] [CP2K:21064] Question about total and molecular dipoles   Fangyong Yan
      • [CP2K-user] [CP2K:21065] Question about total and molecular dipoles   Fangyong Yan
      • [CP2K-user] [CP2K:21066] Question about total and molecular dipoles   Fangyong Yan
• [CP2K-user] [CP2K:21068] GW BSE calculation test - CPASSERT mp2 error ?   Maxime Hodée
  • [CP2K-user] [CP2K:21072] Re: GW BSE calculation test - CPASSERT mp2 error ?   Maximilian Graml
    • [CP2K-user] [CP2K:21075] Re: GW BSE calculation test - CPASSERT mp2 error ?   Maxime Hodée
      • [CP2K-user] [CP2K:21082] Re: GW BSE calculation test - CPASSERT mp2 error ?   Maxime Hodée
      • [CP2K-user] [CP2K:21087] Re: GW BSE calculation test - CPASSERT mp2 error ?   Maximilian Graml
• [CP2K-user] [CP2K:21070] Re: Errors using toolchain for v2024.1   Vijay Mocherla
• [CP2K-user] [CP2K:21075] The calculation of Al2O3 with PBE0 functional can't converge.   'Junyu' via cp2k
  • [CP2K-user] [CP2K:21076] The calculation of Al2O3 with PBE0 functional can't converge.   Lucas Lodeiro
• [CP2K-user] [CP2K:21078] Printing E_DENSITY_CUBE at each SCF step   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:21079] Re: Printing E_DENSITY_CUBE at each SCF step   Léon Luntadila Lufungula
    • [CP2K-user] [CP2K:21079] Re: Printing E_DENSITY_CUBE at each SCF step   Krack Matthias
      • [CP2K-user] [CP2K:21081] Re: Printing E_DENSITY_CUBE at each SCF step   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:21082] Re: Printing E_DENSITY_CUBE at each SCF step   Krack Matthias
      • [CP2K-user] [CP2K:21084] Re: Printing E_DENSITY_CUBE at each SCF step   Jürg Hutter
• [CP2K-user] [CP2K:21084] looking for overlap populations   Oksana Grinevich
  • [CP2K-user] [CP2K:21086] Re: looking for overlap populations   Tian Lu
• [CP2K-user] [CP2K:21087] Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?   Alexander Davis
  • [CP2K-user] [CP2K:21089] Re: Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?   Tian Lu
    • [CP2K-user] [CP2K:21089] Re: Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?   Alexander Davis
  • [CP2K-user] [CP2K:21090] Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?   Jürg Hutter
• [CP2K-user] [CP2K:21091] Re: Self-consistent Hirshfeld: How were ref atoms made, and can I extract them?   sobereva at sina.com
• [CP2K-user] [CP2K:21092] regarding ES dynamics   Omkar Singh
• [CP2K-user] [CP2K:21093] Problem with pdos output for Si   Alwin Andrews
• [CP2K-user] [CP2K:21093] Problem when calculating pdos for silicon   Alwin Andrews
• [CP2K-user] [CP2K:21096] Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   Rishikanta Mayengbam
  • [CP2K-user] [CP2K:21100] Re: Electronic Convergence Issue in Geometry Optimization of Molecule Adsorption   Marcella Iannuzzi
• [CP2K-user] [CP2K:21096] CP2K output parser   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21098] Energy minimisation with volume constraint   Ashley Dickson
• [CP2K-user] [CP2K:21098] Job failed for large structure but ran perfectly for smaller structure   Abrar Fahim Navid

Last message date: Fri Jan 31 12:31:43 UTC 2025
Archived on: Fri Jan 31 12:31:50 UTC 2025

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