September 2023 Archives by thread

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Starting: Fri Sep 1 06:58:11 UTC 2023
Ending: Sat Sep 30 22:49:54 UTC 2023
Messages: 74

• [CP2K-user] [CP2K:19217] Re: How to perform metadynamic post-processing   Marcella Iannuzzi
• [CP2K-user] [CP2K:19218] Zero forces with "REFTRAJ"?   Ari Paavo Seitsonen (apsi)
  • [CP2K-user] [CP2K:19222] Zero forces with "REFTRAJ"?   qin li
• [CP2K-user] [CP2K:19219] “Number of electrons wrong” when computing cube files with PAO-ML   Iryna
• [CP2K-user] [CP2K:19220] Postdoctoral Position in Molecular Simulation of Mineral Carbonation Reactions   Yuan Mei
• [CP2K-user] [CP2K:19221] problem in installing plumed in cluster   Chintu Das
• [CP2K-user] [CP2K:19221] The force output of RETRAJ module under a r2scan functional is zero   qin li
  • [CP2K-user] [CP2K:19223] Re: The force output of RETRAJ module under a r2scan functional is zero   qin li
    • [CP2K-user] [CP2K:19225] Re: The force output of RETRAJ module under a r2scan functional is zero   Tianhua Wang
    • [CP2K-user] [CP2K:19225] Re: The force output of RETRAJ module under a r2scan functional is zero   Tianhua Wang
      • [CP2K-user] [CP2K:19228] Re: The force output of RETRAJ module under a r2scan functional is zero   Krack Matthias
      • [CP2K-user] [CP2K:19230] Re: The force output of RETRAJ module under a r2scan functional is zero   qin li
      • [CP2K-user] [CP2K:19239] Re: The force output of RETRAJ module under a r2scan functional is zero   Ari Paavo Seitsonen (apsi)
      • [CP2K-user] [CP2K:19243] Re: The force output of RETRAJ module under a r2scan functional is zero   Krack Matthias
      • [CP2K-user] [CP2K:19248] Re: The force output of RETRAJ module under a r2scan functional is zero   Ole Schütt
• [CP2K-user] [CP2K:19226] Why my single point energy calculation “CPASSERT failed”?   团山通讯
  • [CP2K-user] [CP2K:19226] Why my single point energy calculation “CPASSERT failed”?   Krack Matthias
• [CP2K-user] [CP2K:19228] Generating a V_HARTREE_CUBE file in post processing   'SUBHASISH MALLICK' via cp2k
• [CP2K-user] [CP2K:19230] non-resonant Raman spectra in periodic system   oandr... at gmail.com
  • [CP2K-user] [CP2K:19248] non-resonant Raman spectra in periodic system   Jürg Hutter
    • [CP2K-user] [CP2K:19253] non-resonant Raman spectra in periodic system   Andres Ortega
• [CP2K-user] [CP2K:19232] Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Nathan Leonard
  • [CP2K-user] [CP2K:19233] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Nathan Leonard
    • [CP2K-user] [CP2K:19234] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Krack Matthias
      • [CP2K-user] [CP2K:19235] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Nathan Leonard
      • [CP2K-user] [CP2K:19239] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Nathan Leonard
      • [CP2K-user] [CP2K:19240] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Anna Hehn
      • [CP2K-user] [CP2K:19241] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Anna Hehn
      • [CP2K-user] [CP2K:19242] Re: Zero/negative band gap prediction for COF with band gap ~ 2.3 eV   Nathan Leonard
• [CP2K-user] [CP2K:19234] Input file setup and convergence problem of lanthanide metal ions adsorbed to g-C3N4 cavity   Pengyan Li
• [CP2K-user] [CP2K:19237] About the Block Localized Wave Functions in CP2K   ghifi37
  • [CP2K-user] [CP2K:19238] Re: About the Block Localized Wave Functions in CP2K   ghifi37
    • [CP2K-user] [CP2K:19246] Re: About the Block Localized Wave Functions in CP2K   Jürg Hutter
      • [CP2K-user] [CP2K:19256] Re: About the Block Localized Wave Functions in CP2K   ghifi37
      • [CP2K-user] [CP2K:19256] Re: About the Block Localized Wave Functions in CP2K   Jürg Hutter
• [CP2K-user] [CP2K:19245] When to use LSD option?   Moon Yue
  • [CP2K-user] [CP2K:19245] When to use LSD option?   Moon Yue
• [CP2K-user] [CP2K:19246] Use geometry optimization results for vibrational analysis   Станислав Бачурин
• [CP2K-user] [CP2K:19250] Setting up QM/MM molecular calculation DFT/TIP3p   'Vittorio Bariosco' via cp2k
  • [CP2K-user] [CP2K:19252] Re: Setting up QM/MM molecular calculation DFT/TIP3p   'Vittorio Bariosco' via cp2k
• [CP2K-user] [CP2K:19251] COSMA installing   Saeed Pourasad
• [CP2K-user] [CP2K:19253] Problems related to CP2K applying periodic electric fields   ran xiong
• [CP2K-user] [CP2K:19255] Depolarization modes not zero in Raman module   oandr... at gmail.com
• [CP2K-user] [CP2K:19258] Using .molden File as a Restart File in CP2K   Leili Rassouli
• [CP2K-user] [CP2K:19259] Re: Wannier localisation in external electric field   cp2k
• [CP2K-user] [CP2K:19260] Re: Read the coefficients for the wave function from WFN files, and combine them   cp2k
  • [CP2K-user] [CP2K:19260] Re: Read the coefficients for the wave function from WFN files, and combine them   Leili Rassouli
    • [CP2K-user] [CP2K:19262] Re: Read the coefficients for the wave function from WFN files, and combine them   cp2k
      • [CP2K-user] [CP2K:19262] Re: Read the coefficients for the wave function from WFN files, and combine them   Leili Rassouli
• [CP2K-user] [CP2K:19261] Re: Is there some code to read, write and modify WFN files   Leili Rassouli
• [CP2K-user] [CP2K:19264] Slab dipole correction prevents SCF convergence   Diego López
• [CP2K-user] [CP2K:19265] Query related quenching process in cp2k   Vahiya Mitanshu
• [CP2K-user] [CP2K:19266] CP2K version 2023.2 compile error   Jin-Soo Kim
  • [CP2K-user] [CP2K:19266] CP2K version 2023.2 compile error   Akash Mishra
    • [CP2K-user] [CP2K:19268] CP2K version 2023.2 compile error   Jin-Soo Kim
      • [CP2K-user] [CP2K:19268] CP2K version 2023.2 compile error   Akash Mishra
      • [CP2K-user] [CP2K:19271] CP2K version 2023.2 compile error   Jin-Soo Kim
      • [CP2K-user] [CP2K:19272] CP2K version 2023.2 compile error   Akash Mishra
• [CP2K-user] [CP2K:19270] Basis functions in quickstep and atomic codes   chaizi... at gmail.com
• [CP2K-user] [CP2K:19270] How do Atoms Move in an Electric Potential   Dev Rana
• [CP2K-user] [CP2K:19271] How do Atoms Move in an Electric Potential   Dev Rana
  • [CP2K-user] [CP2K:19272] Re: How do Atoms Move in an Electric Potential   Dev Rana
• [CP2K-user] [CP2K:19271] On the time&memory consumption of ERI calculation in CP2K hybrid functional single point   Roosevelt Gildner
  • [CP2K-user] [CP2K:19275] On the time&memory consumption of ERI calculation in CP2K hybrid functional single point   Augustin Bussy
    • [CP2K-user] [CP2K:19278] On the time&memory consumption of ERI calculation in CP2K hybrid functional single point   Roosevelt Gildner
• [CP2K-user] [CP2K:19274] the size of supercelll   Moon Yue
  • [CP2K-user] [CP2K:19274] the size of supercelll   Vahiya Mitanshu
• [CP2K-user] [CP2K:19277] Cutoff for cells with different sizes   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19279] Gromacs 2023.2 + cp2k 2023.2 installation with CUDA   A K A
• [CP2K-user] [CP2K:19280] How to compute and output the dipole of the whole system during AIMD simulations?   liu dongfei
• [CP2K-user] [CP2K:19281] Waterbox changing shape during NVT !   Anirban
  • [CP2K-user] [CP2K:19282] Re: Waterbox changing shape during NVT !   Peter Yang
• [CP2K-user] [CP2K:19283] Error in density of phonon state   Moon Yue
• [CP2K-user] [CP2K:19284] Very high RSME and RRSME in RESP charge fitting   Prateek Chowdhury

Last message date: Sat Sep 30 22:49:54 UTC 2023
Archived on: Sat Sep 30 22:49:59 UTC 2023

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