March 2020 Archives by thread

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Starting: Mon Mar 2 10:10:28 UTC 2020
Ending: Tue Mar 31 16:21:31 UTC 2020
Messages: 110

• [CP2K-user] [CP2K:12927] L1SD for wannier localization   hut... at chem.uzh.ch
  • [CP2K-user] [CP2K:12927] L1SD for wannier localization   Soumya Ghosh
• [CP2K-user] Multiple imaginary frequencies in vibrational analysis   Jacob Jensen
  • [CP2K-user] [CP2K:12941] Multiple imaginary frequencies in vibrational analysis   Patrick Gono
    • [CP2K-user] [CP2K:12941] Multiple imaginary frequencies in vibrational analysis   Patrick Gono
      • [CP2K-user] [CP2K:12941] Multiple imaginary frequencies in vibrational analysis   Jacob Jensen
• [CP2K-user] Increasing trend and discontinuity after restart in Lagrange multipliers file *-1.LagrangeMultLog   Alejandro Ramos
• [CP2K-user] Parameters for Uranium   Abdullah
  • [CP2K-user] Parameters for Uranium   Vladimir Rybkin
  • [CP2K-user] [CP2K:12946] Parameters for Uranium   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12946] Parameters for Uranium   Abdullah Bin Faheem
• [CP2K-user] simulated annealing using cp2k   Sajal Kanti Dutta
• [CP2K-user] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence   林敏
  • [CP2K-user] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence   Matt W
    • [CP2K-user] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence   林敏
  • [CP2K-user] [CP2K:12951] transition_metal_oxide-all_electron_GAPW-Preconditioner_SCF_convergence   Krack Matthias (PSI)
• [CP2K-user] RT_PROPAGATION with XTB   Carl Gauss
• [CP2K-user] Not convergence in NEB calculation   Feng Xu
• [CP2K-user] Pressure fluctuations in NPT-aimd-simulations   Akshay Malik
• [CP2K-user] How to plot band strcuture?   Hanieh Ghodrati
• [CP2K-user] Constraining C-H bonds   Abdullah Bin Faheem
  • [CP2K-user] [CP2K:12959] Constraining C-H bonds   Dawid das
    • [CP2K-user] [CP2K:12959] Constraining C-H bonds   Abdullah Bin Faheem
• [CP2K-user] problem about how to run a task using cp2k-6.1   jitong yan
  • [CP2K-user] [CP2K:12961] problem about how to run a task using cp2k-6.1   pavan kumar behara
• [CP2K-user] ALMO-EDA extension for fragments cleaving single bonds   Joe Greenstone
  • [CP2K-user] ALMO-EDA extension for fragments cleaving single bonds   Yuezhi Mao
• [CP2K-user] qTIP4P/f force field model   Ivan Jackson
  • [CP2K-user] [CP2K:12965] qTIP4P/f force field model   Thomas Kühne
    • [CP2K-user] [CP2K:12965] qTIP4P/f force field model   Ivan Jackson
• [CP2K-user] Very slow convergence of LiCl-KCl-UCl3 molten mixture   Abdullah Bin Faheem
  • [CP2K-user] Very slow convergence of LiCl-KCl-UCl3 molten mixture   Fabian Ducry
• [CP2K-user] I know CP2K can print the electric field gradient for each atom. Can CP2K print the electric field for each atom?   Fangyong Yan
• [CP2K-user] print electric field for each atom   Fangyong Yan
  • [CP2K-user] [CP2K:12970] print electric field for each atom   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:12970] print electric field for each atom   Fangyong Yan
• [CP2K-user] Stopping power calculations with CP2K   Luca
• [CP2K-user] Wrong Endpoint Energy in NEB Calculation   Martin Brehm
  • [CP2K-user] Wrong Endpoint Energy in NEB Calculation   Fabian Ducry
    • [CP2K-user] Wrong Endpoint Energy in NEB Calculation   Martin Brehm
• [CP2K-user] barostat in cp2k   ANNA VARGHESE
  • [CP2K-user] barostat in cp2k   Travis
• [CP2K-user] Dielectric constant calculation in CP2K   kris Gu
• [CP2K-user] CP2K AIMD program stuck   wencai zhou
• [CP2K-user] List of supported GPUs?   Ryan Kingsbury
  • [CP2K-user] List of supported GPUs?   Fabian Ducry
    • [CP2K-user] List of supported GPUs?   Ryan Kingsbury
      • [CP2K-user] List of supported GPUs?   Fabian Ducry
      • [CP2K-user] List of supported GPUs?   Ryan Kingsbury
      • [CP2K-user] List of supported GPUs?   Fabian Ducry
• [CP2K-user] cp2k 7.1 compilation on Cygwin   Ryan Kingsbury
  • [CP2K-user] cp2k 7.1 compilation on Cygwin   brhr
    • [CP2K-user] cp2k 7.1 compilation on Cygwin   Ryan Kingsbury
      • [CP2K-user] cp2k 7.1 compilation on Cygwin   brhr
      • [CP2K-user] cp2k 7.1 compilation on Cygwin   Ryan Kingsbury
      • [CP2K-user] cp2k 7.1 compilation on Cygwin   Ryan Kingsbury
• [CP2K-user] CP2K workshop   Matt W
• [CP2K-user] Help with Gibbs Ensemble Monte Carlo (GEMC)   Sarah Allec
• [CP2K-user] Different values of "Total energy"  and " ENERGY| Total FORCE_EVAL" for a QS-DFT cal with no smearing.   Unmesh Mondal
• [CP2K-user] Convergence of OT with transition metals   Nicholas Winner
  • [CP2K-user] Convergence of OT with transition metals   Fabian Ducry
    • [CP2K-user] Convergence of OT with transition metals   Nicholas Winner
      • [CP2K-user] Convergence of OT with transition metals   Fabian Ducry
• [CP2K-user] Segmentation fault with Hirshfeld CDFT   Chris Ahart
  • [CP2K-user] Segmentation fault with Hirshfeld CDFT   Chris Ahart
• [CP2K-user] Electronic Band Structure. K-sampling. Weird behaviour. BN-MoS2-BN   Sara Fiore
  • [CP2K-user] [CP2K:13001] Electronic Band Structure. K-sampling. Weird behaviour. BN-MoS2-BN   hut... at chem.uzh.ch
• [CP2K-user] Energy difference between Au.inp and Au_GTH.inp in SIRIUS regtest   brhr
  • [CP2K-user] [CP2K:13002] Energy difference between Au.inp and Au_GTH.inp in SIRIUS regtest   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13002] Energy difference between Au.inp and Au_GTH.inp in SIRIUS regtest   brhr
• [CP2K-user] Control of protons and electrons in fractional amounts?   Anne B
• [CP2K-user] unknown subsection   zineb kerrami
  • [CP2K-user] [CP2K:13004] unknown subsection   Ari Paavo Seitsonen
    • [CP2K-user] [CP2K:13004] unknown subsection   zineb kerrami
• [CP2K-user] Non-self-consistent calculation in QuickStep?   Ari Paavo Seitsonen
  • [CP2K-user] [CP2K:13008] Non-self-consistent calculation in QuickStep?   hut... at chem.uzh.ch
• [CP2K-user] AIMD of ACN doesn't converge after 100 ps   Abdullah Bin Faheem
  • [CP2K-user] [CP2K:13012] AIMD of ACN doesn't converge after 100 ps   Thomas Kühne
    • [CP2K-user] [CP2K:13012] AIMD of ACN doesn't converge after 100 ps   Abdullah Bin Faheem
• [CP2K-user] Pseudopotential Energy   Nicholas Winner
  • [CP2K-user] [CP2K:13013] Pseudopotential Energy   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13013] Pseudopotential Energy   Nicholas Winner
      • [CP2K-user] [CP2K:13035] Pseudopotential Energy   hut... at chem.uzh.ch
• [CP2K-user] vibrational analysis   shabnam borji
• [CP2K-user] Tree monte carlo (TMC) algorithm   pankaj singh pokhriya
  • [CP2K-user] [CP2K:13015] Tree monte carlo (TMC) algorithm   Thomas Kühne
• [CP2K-user] cp2k poor extra node parallelization   Maxim Khomenko
• [CP2K-user] Different kinds of atoms for the same element?   Anne B
  • [CP2K-user] Different kinds of atoms for the same element?   Matt W
• [CP2K-user] Wanting to get synchronized trajectories   Abdullah Bin Faheem
  • [CP2K-user] [CP2K:13022] Wanting to get synchronized trajectories   Noam Bernstein
  • [CP2K-user] [CP2K:13022] Wanting to get synchronized trajectories   Patrick Gono
    • [CP2K-user] [CP2K:13022] Wanting to get synchronized trajectories   Abdullah Bin Faheem
      • [CP2K-user] [CP2K:13022] Wanting to get synchronized trajectories   Fabian Ducry
    • [CP2K-user] [CP2K:13023] Wanting to get synchronized trajectories   Noam Bernstein
      • [CP2K-user] [CP2K:13023] Wanting to get synchronized trajectories   Abdullah Bin Faheem
• [CP2K-user] toolchain script can't find system libraries   Ryan Kingsbury
  • [CP2K-user] [CP2K:13029] toolchain script can't find system libraries   zineb kerrami
• [CP2K-user] Difficulties with Cell optimization   Lucas Bandeira
  • [CP2K-user] [CP2K:13031] Difficulties with Cell optimization   Thomas Kühne
• [CP2K-user] AIMD for CO   Wan-Lu Li
  • [CP2K-user] [CP2K:13033] AIMD for CO   Lucas Lodeiro
• [CP2K-user] free energy of a trajectory starting from a transition state   jennifer
• [CP2K-user] My MD simulation in CP2K stops after the first step. Could someone help me to solve this problem?   jia
• [CP2K-user] Cholesky decompose failed   Alex
  • [CP2K-user] Cholesky decompose failed   Travis
    • [CP2K-user] Cholesky decompose failed   Alex
• [CP2K-user] CDFT weight function breaks for small ATOMIC_RADII   Chris Ahart
• [CP2K-user] About the "pot" file in EAM section   沈家东
• [CP2K-user] SCF_GUESS: using restart with atomic guess for additional atoms   Fabian Ducry

Last message date: Tue Mar 31 16:21:31 UTC 2020
Archived on: Thu Mar 3 11:47:44 UTC 2022

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