March 2024 Archives by thread

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Starting: Fri Mar 1 08:57:55 UTC 2024
Ending: Fri Mar 29 15:25:39 UTC 2024
Messages: 105

• [CP2K-user] [CP2K:19979] Does the boundary setting affect the charge distribution under the electric field?   Jürg Hutter
  • [CP2K-user] [CP2K:19981] Does the boundary setting affect the charge distribution under the electric field?   Evelyn Navarro
• [CP2K-user] [CP2K:19982] Inquiry Regarding Force_Matching   JayLIN
  • [CP2K-user] [CP2K:19981] Re: Inquiry Regarding Force_Matching   JayLIN
    • [CP2K-user] [CP2K:19991] Re: Inquiry Regarding Force_Matching   Jürg Hutter
      • [CP2K-user] [CP2K:19994] Re: Inquiry Regarding Force_Matching   JayLIN
• [CP2K-user] [CP2K:19982] Re: *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***   Guilherme da Silva
  • [CP2K-user] [CP2K:19998] Re: *** WARNING in fm/cp_fm_elpa.F:522 :: Setting real_kernel for ELPA failed ***   Max Nishibuchi
• [CP2K-user] [CP2K:19983] Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Zac Smith
  • [CP2K-user] [CP2K:19985] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Frederick Stein
    • [CP2K-user] [CP2K:19986] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Zac Smith
      • [CP2K-user] [CP2K:19988] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Frederick Stein
      • [CP2K-user] [CP2K:19995] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Zac Smith
      • [CP2K-user] [CP2K:19990] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Jürg Hutter
      • [CP2K-user] [CP2K:19996] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Zac Smith
      • [CP2K-user] [CP2K:19996] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Jürg Hutter
      • [CP2K-user] [CP2K:20000] Re: Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Zac Smith
• [CP2K-user] [CP2K:19983] Inquiry on ROKS Calculation Schemes within CP2K   Lukas Razinkovas
  • [CP2K-user] [CP2K:19992] Inquiry on ROKS Calculation Schemes within CP2K   Jürg Hutter
    • [CP2K-user] [CP2K:20004] Inquiry on ROKS Calculation Schemes within CP2K   Lukas Razinkovas
      • [CP2K-user] [CP2K:20011] Inquiry on ROKS Calculation Schemes within CP2K   Jürg Hutter
• [CP2K-user] [CP2K:19987] Inquiry Regarding Core-Level Shift Calculation   Jessie wang
  • [CP2K-user] [CP2K:19988] Inquiry Regarding Core-Level Shift Calculation   Augustin Bussy
  • [CP2K-user] [CP2K:19989] Inquiry Regarding Core-Level Shift Calculation   Augustin Bussy
• [CP2K-user] [CP2K:19999] CP2K- Enumeration Error   Rabu Changmai
  • [CP2K-user] [CP2K:20006] CP2K- Enumeration Error   Jürg Hutter
• [CP2K-user] [CP2K:20000] unknown subsection MGGA_X_SCAN of section XC_FUNCTIONAL   Young In Jhon
  • [CP2K-user] [CP2K:20004] Re: unknown subsection MGGA_X_SCAN of section XC_FUNCTIONAL   Frederick Stein
• [CP2K-user] [CP2K:20001] Calculate magnetic dipole-dipole interaction and crystal field splitting energy   ma455... at gmail.com
• [CP2K-user] [CP2K:20002] Error while using annealing function   Yibo Wang (Seeker)
• [CP2K-user] [CP2K:20002] Optimization task always stuck before 5th SCF cycle   Suqi YANG
• [CP2K-user] [CP2K:20003] Error while using annealing function   Yibo Wang (Seeker)
  • [CP2K-user] [CP2K:20005] Error while using annealing function   Jürg Hutter
• [CP2K-user] [CP2K:20003] Optimization output file stops updating   Suqi YANG
• [CP2K-user] [CP2K:20007] Re: Problem Compiling CP2K   RKV
• [CP2K-user] [CP2K:20009] Errors using toolchain for v2024.1   jerryt... at gmail.com
  • [CP2K-user] [CP2K:20013] Re: Errors using toolchain for v2024.1   jerryt... at gmail.com
• [CP2K-user] [CP2K:20009] Query regarding CP2K polarizability calculation   Simantini Paul
  • [CP2K-user] [CP2K:20011] Re: Query regarding CP2K polarizability calculation   Simantini Paul
• [CP2K-user] [CP2K:20013] Challenges with NPT Dynamics Simulation   Xiangru Tan
• [CP2K-user] [CP2K:20015] How to set variable spring constants for CI-NEB?   robinz... at gmail.com
  • [CP2K-user] [CP2K:20018] Re: How to set variable spring constants for CI-NEB?   Marcella Iannuzzi
• [CP2K-user] [CP2K:20016] Output file was overwritten by warnings   ma455... at gmail.com
  • [CP2K-user] [CP2K:20016] Output file was overwritten by warnings   Krack Matthias
    • [CP2K-user] [CP2K:20019] Output file was overwritten by warnings   ma455... at gmail.com
      • [CP2K-user] [CP2K:20019] Output file was overwritten by warnings   Krack Matthias
• [CP2K-user] [CP2K:20020] Restarting from WaveFunction   Gowtham Nirmal
• [CP2K-user] [CP2K:20022] Matsui-Akaogi Force Field for bulk TiO2   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:20022] Matsui-Akaogi Force Field for bulk TiO2   Krack Matthias
    • [CP2K-user] [CP2K:20027] Matsui-Akaogi Force Field for bulk TiO2   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:20031] Matsui-Akaogi Force Field for bulk TiO2   Krack Matthias
      • [CP2K-user] [CP2K:20033] Matsui-Akaogi Force Field for bulk TiO2   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:20034] Matsui-Akaogi Force Field for bulk TiO2   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:20035] Matsui-Akaogi Force Field for bulk TiO2   Krack Matthias
      • [CP2K-user] [CP2K:20037] Matsui-Akaogi Force Field for bulk TiO2   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:20034] Matsui-Akaogi Force Field for bulk TiO2   Krack Matthias
• [CP2K-user] [CP2K:20023] Installation   Nastaran Hazrati
  • [CP2K-user] [CP2K:20024] Installation   Krack Matthias
    • [CP2K-user] [CP2K:20025] Installation   Nastaran Hazrati
• [CP2K-user] [CP2K:20028] Re: CP2K-2024-1 compialtion with libtorch   Guilherme da Silva
• [CP2K-user] [CP2K:20028] charge compensation without PBC in gas phase   Emma Rossi
  • [CP2K-user] [CP2K:20029] charge compensation without PBC in gas phase   Jürg Hutter
• [CP2K-user] [CP2K:20031] Hybrid functional SCF convergence for metallic-molecular system   Vladislav Sláma
• [CP2K-user] [CP2K:20038] Solvation free energy methods   mdsimula... at gmail.com
• [CP2K-user] [CP2K:20038] the output of AIMD simulations   Young In Jhon
  • [CP2K-user] [CP2K:20039] the output of AIMD simulations   Thomas Kühne
• [CP2K-user] [CP2K:20040] Cell optimization   Luca Ricotto
• [CP2K-user] [CP2K:20042] Help regarding Geometry Optimization of a bimetallic surface   Arka Prava Sarkar
• [CP2K-user] [CP2K:20043] Hybrid MPI+OpenMP is broken in v2024.1?   Eugene
  • [CP2K-user] [CP2K:20043] Hybrid MPI+OpenMP is broken in v2024.1?   Krack Matthias
    • [CP2K-user] [CP2K:20045] Hybrid MPI+OpenMP is broken in v2024.1?   Eugene
      • [CP2K-user] [CP2K:20046] Hybrid MPI+OpenMP is broken in v2024.1?   Krack Matthias
      • [CP2K-user] [CP2K:20051] Hybrid MPI+OpenMP is broken in v2024.1?   Eugene
      • [CP2K-user] [CP2K:20052] Hybrid MPI+OpenMP is broken in v2024.1?   Krack Matthias
• [CP2K-user] [CP2K:20045] Workshop on Post-DFT/HF methods for the condensed phase with CP2K   Frederick Stein
• [CP2K-user] [CP2K:20047] two questions about constraint atom   zw wang
  • [CP2K-user] [CP2K:20051] Re: two questions about constraint atom   Beliz Sertcan
  • [CP2K-user] [CP2K:20057] two questions about constraint atom   rongz ma
• [CP2K-user] [CP2K:20049] How to limit RAM when calculating SP in large supercells   Ir Iridium
  • [CP2K-user] [CP2K:20049] How to limit RAM when calculating SP in large supercells   Krack Matthias
• [CP2K-user] [CP2K:20054] Raman spectrum with TRAVIS for periodic systems   Dobromir A Kalchevski
• [CP2K-user] [CP2K:20055] Add an extra force between two QM atoms   Sergi Ruiz-Barragan
  • [CP2K-user] [CP2K:20056] Re: Add an extra force between two QM atoms   Marcella Iannuzzi
    • [CP2K-user] [CP2K:20071] Re: Add an extra force between two QM atoms   Sergi Ruiz-Barragan
• [CP2K-user] [CP2K:20056] Compilation errors with libxc   Xcx
• [CP2K-user] [CP2K:20058] Installation on M1 Mac   Rashid Riboul
  • [CP2K-user] [CP2K:20060] Re: Installation on M1 Mac   Rashid Riboul
    • [CP2K-user] [CP2K:20060] Re: Installation on M1 Mac   Krack Matthias
      • [CP2K-user] [CP2K:20061] Re: Installation on M1 Mac   Rashid Riboul
      • [CP2K-user] [CP2K:20062] Re: Installation on M1 Mac   Krack Matthias
      • [CP2K-user] [CP2K:20063] Re: Installation on M1 Mac   Rashid Riboul
      • [CP2K-user] [CP2K:20064] Re: Installation on M1 Mac   ADAMU IDRIS
      • [CP2K-user] [CP2K:20065] Re: Installation on M1 Mac   Rashid Riboul
      • [CP2K-user] [CP2K:20066] Re: Installation on M1 Mac   Krack Matthias
      • [CP2K-user] [CP2K:20067] Re: Installation on M1 Mac   Rashid Riboul
• [CP2K-user] [CP2K:20068] Re: SKF parameter on DFTB   jianhan liao
• [CP2K-user] [CP2K:20070] Re: compatibility between spl and skf format in tight binding DFT   jianhan liao
• [CP2K-user] [CP2K:20072] Re: The treatment of atom mass in the mixing force_evals calculation   Xu Wang
• [CP2K-user] [CP2K:20073] How to render a system as an ideal gas   Xu Wang
• [CP2K-user] [CP2K:20074] Compile CP2K with PLUMED using spack   Tieyuan Bian
• [CP2K-user] [CP2K:20074] Compile CP2K with elpa failed   jiyuan wei
• [CP2K-user] [CP2K:20076] 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.   Ralf Frischmann
  • [CP2K-user] [CP2K:20077] Re: 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.   Frederick Stein
    • [CP2K-user] [CP2K:20078] Re: 8 H2O molecule PBC RI-MP2 ENERGY_FORCE calc.   Ralf Frischmann
• [CP2K-user] [CP2K:20077] Is that reasonable to set an external electric field in electrocatalysis model?   Villain IP

Last message date: Fri Mar 29 15:25:39 UTC 2024
Archived on: Fri Mar 29 15:47:31 UTC 2024

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