April 2025 Archives by thread

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Starting: Tue Apr 1 01:16:18 UTC 2025
Ending: Wed Apr 30 12:24:57 UTC 2025
Messages: 108

• [CP2K-user] [CP2K:21320] SCF Convergence in High Impact Energy QM/MM Collisions   Nicholas Laws
• [CP2K-user] [CP2K:21320] Getting wrong Integrated absolute spin density, while doing AIMD calculation   sunita sharma
• [CP2K-user] [CP2K:21321] Confused about the charge of CP2K output   'mengxiang Fang' via cp2k
  • [CP2K-user] [CP2K:21330] Confused about the charge of CP2K output   Jürg Hutter
• [CP2K-user] [CP2K:21322] AIMD Calculation.   Jyoti Sharma
  • [CP2K-user] [CP2K:21363] Re: AIMD Calculation.   alberto santonocito
• [CP2K-user] [CP2K:21323] Optimization of Pt111 structure with dipole correction is difficult to converge   tiankongbuyi
  • [CP2K-user] [CP2K:21325] Re: Optimization of Pt111 structure with dipole correction is difficult to converge   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21336] Re: Optimization of Pt111 structure with dipole correction is difficult to converge   tiankongbuyi
• [CP2K-user] [CP2K:21325] frequencies of periodic system   Sihem AZIZI
  • [CP2K-user] [CP2K:21327] Re: frequencies of periodic system   Marcella Iannuzzi
• [CP2K-user] [CP2K:21328] Re: can this be called convergence in metadynamics?   Rangsiman Ketkaew
• [CP2K-user] [CP2K:21328] KPOINTS+SYMMETRY   Jean-Marie Ducéré
  • [CP2K-user] [CP2K:21331] KPOINTS+SYMMETRY   Jürg Hutter
    • [CP2K-user] [CP2K:21337] KPOINTS+SYMMETRY   Jean-Marie Ducéré
• [CP2K-user] [CP2K:21330] Converting SOC pseudopotential from GTH to UPF format   Yike Huang
  • [CP2K-user] [CP2K:21332] Converting SOC pseudopotential from GTH to UPF format   Jürg Hutter
    • [CP2K-user] [CP2K:21336] Converting SOC pseudopotential from GTH to UPF format   Yike Huang
• [CP2K-user] [CP2K:21333] Speed comparation: the new versions of cp2k are slower than the old   li lincai
  • [CP2K-user] [CP2K:21334] Speed comparation: the new versions of cp2k are slower than the old   Jürg Hutter
    • [CP2K-user] [CP2K:21361] Speed comparation: the new versions of cp2k are slower than the old   li lincai
      • [CP2K-user] [CP2K:21365] Speed comparation: the new versions of cp2k are slower than the old   Jürg Hutter
      • [CP2K-user] [CP2K:21394] Speed comparation: the new versions of cp2k are slower than the old   li lincai
• [CP2K-user] [CP2K:21338] Molecular orbital discrepancy in CP2K update   Alejandro Ibarra Vega
• [CP2K-user] [CP2K:21339] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Bhawana Jangra
  • [CP2K-user] [CP2K:21339] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Bhawana Jangra
  • [CP2K-user] [CP2K:21341] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Jürg Hutter
    • [CP2K-user] [CP2K:21342] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Bhawana Jangra
      • [CP2K-user] [CP2K:21343] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Jürg Hutter
      • [CP2K-user] [CP2K:21344] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Bhawana Jangra
      • [CP2K-user] [CP2K:21355] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex   Jürg Hutter
• [CP2K-user] [CP2K:21345] CPASSERT ERROR   Anirudh Natarajan
  • [CP2K-user] [CP2K:21347] Re: CPASSERT ERROR   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21347] Re: CPASSERT ERROR   Anirudh Natarajan
      • [CP2K-user] [CP2K:21349] Re: CPASSERT ERROR   Marcella Iannuzzi
      • [CP2K-user] [CP2K:21349] Re: CPASSERT ERROR   Jürg Hutter
• [CP2K-user] [CP2K:21350] "GEOMETRY wrong or EMAX_SPLINE too small!" error in FIST classical MD of water   'Akanksha' via cp2k
• [CP2K-user] [CP2K:21351] Simulation aborted without error   Masoumeh Shams
• [CP2K-user] [CP2K:21354] Convergence Issue with HKUST1 MOF   Vincent Luo
• [CP2K-user] [CP2K:21353] HKUST1 MOF Convergence Issue   Vincent Luo
• [CP2K-user] [CP2K:21352] Reproducing NEGF results   Michael LaCount
• [CP2K-user] [CP2K:21357] Re: Is that reasonable to set an external electric field in electrocatalysis model?   Guozhen Zhang
  • [CP2K-user] [CP2K:21358] Re: Is that reasonable to set an external electric field in electrocatalysis model?   Jürg Hutter
• [CP2K-user] [CP2K:21356] Re: Performing constant potential simulation   Guozhen Zhang
  • [CP2K-user] [CP2K:21387] Re: Performing constant potential simulation   xuan Garrett
• [CP2K-user] [CP2K:21360] performance discrepancy   qingh... at gmail.com
  • [CP2K-user] [CP2K:21361] Re: performance discrepancy   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21362] Re: performance discrepancy   qingh... at gmail.com
• [CP2K-user] [CP2K:21363] Undefined reference error when linking to Gromacs   jona... at hotmail.com
• [CP2K-user] [CP2K:21364] Understanding the COLVAR file   James Hanson
  • [CP2K-user] [CP2K:21367] Re: Understanding the COLVAR file   Marcella Iannuzzi
    • [CP2K-user] [CP2K:21367] Re: Understanding the COLVAR file   James Hanson
• [CP2K-user] [CP2K:21369] Re: Setting up GAPW for heavy elements   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:21385] Re: Setting up GAPW for heavy elements   Krack Matthias
    • [CP2K-user] [CP2K:21393] Re: Setting up GAPW for heavy elements   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:21370] Geometry optimization and SCF calculation using implicit solvent model   Arup Sarkar
• [CP2K-user] [CP2K:21369] printing STRESS_TENSOR   Ho Chang Song
• [CP2K-user] [CP2K:21371] 2D Slab Modeling Without Vacuum and Region-Based QM/MM Setup   Elham M.Goliaei
  • [CP2K-user] [CP2K:21373] Re: 2D Slab Modeling Without Vacuum and Region-Based QM/MM Setup   Marcella Iannuzzi
• [CP2K-user] [CP2K:21373] NPT box size not reaching equilibrium with multiple atomic constraints   Sean Larmore
• [CP2K-user] [CP2K:21374] Struggling to converge single atom calculation   Harry Richardson
  • [CP2K-user] [CP2K:21375] Re: Struggling to converge single atom calculation   Harry Richardson
    • [CP2K-user] [CP2K:21377] Re: Struggling to converge single atom calculation   Frederick Stein
      • [CP2K-user] [CP2K:21378] Re: Struggling to converge single atom calculation   Harry Richardson
      • [CP2K-user] [CP2K:21380] Re: Struggling to converge single atom calculation   Frederick Stein
      • [CP2K-user] [CP2K:21382] Re: Struggling to converge single atom calculation   Harry Richardson
      • [CP2K-user] [CP2K:21387] Re: Struggling to converge single atom calculation   Harry Richardson
      • [CP2K-user] [CP2K:21385] Re: Struggling to converge single atom calculation   Frederick Stein
• [CP2K-user] [CP2K:21377] Requesting Help with - "CPASSERT failed error"   Johnee Britto
  • [CP2K-user] [CP2K:21383] Requesting Help with - "CPASSERT failed error"   Krack Matthias
    • [CP2K-user] [CP2K:21386] Requesting Help with - "CPASSERT failed error"   Johnee Britto
• [CP2K-user] [CP2K:21380] Smearing problems and insufficient orbitals in optimization.   Anirudh Natarajan
  • [CP2K-user] [CP2K:21381] Smearing problems and insufficient orbitals in optimization.   abd el ali el omrani
    • [CP2K-user] [CP2K:21390] Smearing problems and insufficient orbitals in optimization.   Michael LaCount
• [CP2K-user] [CP2K:21391] SEGMENTATION FAULT during Molecular Dynamics   'Akanksha' via cp2k
• [CP2K-user] [CP2K:21390] How to restrain multiple H-bond during metadynamics simulation in CP2K ?   bijaya pathak
• [CP2K-user] [CP2K:21392] ENERGY CHANGE when using DIFFERENT PRECONDITIONER/ROTATED CELLS   Vincent Luo
• [CP2K-user] [CP2K:21394] CPASSERT qs initialization   Anirudh Natarajan
  • [CP2K-user] [CP2K:21399] CPASSERT qs initialization   Jürg Hutter
    • [CP2K-user] [CP2K:21401] CPASSERT qs initialization   Anirudh Natarajan
      • [CP2K-user] [CP2K:21402] CPASSERT qs initialization   Jürg Hutter
  • [CP2K-user] [CP2K:21403] CPASSERT qs initialization   Krack Matthias
    • [CP2K-user] [CP2K:21405] CPASSERT qs initialization   Anirudh Natarajan
      • [CP2K-user] [CP2K:21406] CPASSERT qs initialization   Krack Matthias
      • [CP2K-user] [CP2K:21407] CPASSERT qs initialization   Anirudh Natarajan
      • [CP2K-user] [CP2K:21408] CPASSERT qs initialization   Krack Matthias
• [CP2K-user] [CP2K:21396] CO dissociationi in metadynamics of simulating CO desorption from surface   Guozhen Zhang
• [CP2K-user] [CP2K:21398] Hotelling Inversion Did Not Converge — Metal/Water Interface   Lang Li
  • [CP2K-user] [CP2K:21398] Hotelling Inversion Did Not Converge — Metal/Water Interface   abd el ali el omrani
  • [CP2K-user] [CP2K:21400] Hotelling Inversion Did Not Converge — Metal/Water Interface   Jürg Hutter
• [CP2K-user] [CP2K:21404] RESP charges for simple molecule is poor   Andreas Döll
• [CP2K-user] [CP2K:21410] Compile CP2K on Intel PVC GPUs   Xiaoli Yan
• [CP2K-user] [CP2K:21410] Re: How to render a system as an ideal gas   ice ZQing
• [CP2K-user] [CP2K:21411] TD-DFT energies   Miguel RP
  • [CP2K-user] [CP2K:21415] TD-DFT energies   Jürg Hutter
• [CP2K-user] [CP2K:21412] Difficulties converging Acetonitrile MD run   Michela Benazzi
  • [CP2K-user] [CP2K:21417] Re: Difficulties converging Acetonitrile MD run   Marcella Iannuzzi
• [CP2K-user] [CP2K:21413] Runs at constant voltage!   Michela Benazzi
• [CP2K-user] [CP2K:21414] AdBF-QM/MM setup – how to restrict adaptive region to water only?   Daniel Marke
• [CP2K-user] [CP2K:21418] Re: Paris International School on Advanced Computational Materials Science PISACMS, August 2025   Ari Paavo Seitsonen (apsi)
• [CP2K-user] [CP2K:21419] Constrain on collective variable   bijaya pathak
  • [CP2K-user] [CP2K:21420] Constrain on collective variable   Muhammad Saleh
• [CP2K-user] [CP2K:21419] OT or DFT+U for k-points   Sheyoung Wang (W0728)
  • [CP2K-user] [CP2K:21423] OT or DFT+U for k-points   Jürg Hutter
• [CP2K-user] [CP2K:21421] optimization of slab+molecule   Sihem AZIZI
  • [CP2K-user] [CP2K:21422] optimization of slab+molecule   Viktor Yu. Kovalskii
• [CP2K-user] [CP2K:21424] Job failing continuously   Abrar Fahim Navid
• [CP2K-user] [CP2K:21425] Help with Charge Compensation and Site Selection in NASICON Structure (Zr → Mg Substitution)   Sam Hesamie

Last message date: Wed Apr 30 12:24:57 UTC 2025
Archived on: Wed Apr 30 12:27:31 UTC 2025

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