September 2025 Archives by thread

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Starting: Mon Sep 1 10:20:17 UTC 2025
Ending: Tue Sep 30 12:56:21 UTC 2025
Messages: 85

[CP2K-user] [CP2K:21788] Re: Need help regarding well tempered meta-dynamics in cp2k Marcella Iannuzzi
- [CP2K-user] [CP2K:21789] Re: Need help regarding well tempered meta-dynamics in cp2k Kaustubh Pathak
  - [CP2K-user] [CP2K:21791] Re: Need help regarding well tempered meta-dynamics in cp2k Marcella Iannuzzi
    - [CP2K-user] [CP2K:21811] Re: Need help regarding well tempered meta-dynamics in cp2k Kaustubh Pathak
[CP2K-user] [CP2K:21789] Hydronium_distance CV bijaya pathak
[CP2K-user] [CP2K:21792] The problem of achieving Thermodynamic Integration from ideal gases to ab initio systems in CP2K ice ZQing
[CP2K-user] [CP2K:21793] About SCF convergence：Can first perform a pre-optimization using a larger EPS_SCF? Charlotte Lai
- [CP2K-user] [CP2K:21795] Re: About SCF convergence：Can first perform a pre-optimization using a larger EPS_SCF? Konstantin Tokarev
[CP2K-user] [CP2K:21792] QMMM in GROMACS using wB97x/6-31G Lukas Müllender
[CP2K-user] [CP2K:21795] Simulating only a subsection of a larger lattice Chels
[CP2K-user] [CP2K:21797] STM simulation shows image only at higher isovalue Rubee Soni
[CP2K-user] [CP2K:21798] Need help for the ELPA error Soma
- [CP2K-user] [CP2K:21799] Re: Need help for the ELPA error Frederick Stein
[CP2K-user] [CP2K:21799] Need help with making AIMD simulations faster! 'Akanksha' via cp2k
- [CP2K-user] [CP2K:21800] Need help with making AIMD simulations faster! Krack, Matthias
  - [CP2K-user] [CP2K:21807] Need help with making AIMD simulations faster! 'Akanksha' via cp2k
[CP2K-user] [CP2K:21801] Can CP2K achieve thermodynamic integration similar to that in VASP? ice ZQing
[CP2K-user] [CP2K:21802] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom) Naina Sethi
- [CP2K-user] [CP2K:21803] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom) Johann Pototschnig
  - [CP2K-user] [CP2K:21805] Mismatch between CP2K computed Force constant (a.u)and Gaussian computed force constant(mDyne/angstrom) Naina Sethi
[CP2K-user] [CP2K:21803] Cholesky decomposition failed Dat Ho
- [CP2K-user] [CP2K:21806] Re: Cholesky decomposition failed Johann Pototschnig
  - [CP2K-user] [CP2K:21807] Re: Cholesky decomposition failed Johann Pototschnig
[CP2K-user] [CP2K:21808] restricted open-shell Kohn-Sham (ROKS) Setup Krack, Matthias
[CP2K-user] [CP2K:21810] Phonon Calculations in CP2K Ashley Dickson
- [CP2K-user] [CP2K:21810] Phonon Calculations in CP2K Krack, Matthias
  - [CP2K-user] [CP2K:21813] Phonon Calculations in CP2K Ashley Dickson
    - [CP2K-user] [CP2K:21814] Phonon Calculations in CP2K Ashley Dickson
    - [CP2K-user] [CP2K:21814] Phonon Calculations in CP2K Krack, Matthias
    - [CP2K-user] [CP2K:21816] Phonon Calculations in CP2K Ashley Dickson
[CP2K-user] [CP2K:21816] Stride in cp2k graph.psmp plot Mawuli
[CP2K-user] [CP2K:21817] Facing issues related to post processing in metadynamics Kaustubh Pathak
- [CP2K-user] [CP2K:21828] Re: Facing issues related to post processing in metadynamics Marcella Iannuzzi
  - [CP2K-user] [CP2K:21828] Re: Facing issues related to post processing in metadynamics Kaustubh Pathak
    - [CP2K-user] [CP2K:21829] Re: Facing issues related to post processing in metadynamics Kaustubh Pathak
    - [CP2K-user] [CP2K:21830] Re: Facing issues related to post processing in metadynamics Mawuli
    - [CP2K-user] [CP2K:21831] Re: Facing issues related to post processing in metadynamics Kaustubh Pathak
[CP2K-user] [CP2K:21821] Regenerating Adiabatic States from CDFT Diabatic Energies in CP2K 'Akanksha' via cp2k
[CP2K-user] [CP2K:21820] Unusable FFTW? Raymond Sheppard
- [CP2K-user] [CP2K:21823] Re: Unusable FFTW? Konstantin Tokarev
  - [CP2K-user] [External] [CP2K:21824] Re: Unusable FFTW? Sheppard, Raymond W
    - [CP2K-user] [External] [CP2K:21826] Re: Unusable FFTW? Konstantin Tokarev
    - [CP2K-user] [External] [CP2K:21826] Re: Unusable FFTW? Sheppard, Raymond W
    - [CP2K-user] [External] [CP2K:21833] Re: Unusable FFTW? Konstantin Tokarev
    - [CP2K-user] [External] [CP2K:21833] Re: Unusable FFTW? Sheppard, Raymond W
    - [CP2K-user] [External] [CP2K:21836] Re: Unusable FFTW? Konstantin Tokarev
    - [CP2K-user] [External] [CP2K:21837] Re: Unusable FFTW? Sheppard, Raymond W
    - [CP2K-user] [External] [CP2K:21839] Re: Unusable FFTW? Sheppard, Raymond W
  - [CP2K-user] [External] [CP2K:21823] Re: Unusable FFTW? Sheppard, Raymond W
[CP2K-user] [CP2K:21834] Recommended hardware specifications for running CP2K Hanaa Sari
- [CP2K-user] [CP2K:21836] Recommended hardware specifications for running CP2K Jürg Hutter
  - [CP2K-user] [CP2K:21845] Recommended hardware specifications for running CP2K Hanaa Sari
[CP2K-user] [CP2K:21836] SCF convergence stalls and restarts during GEO_OPT calculation hamid zabihi
[CP2K-user] [CP2K:21842] CPASSERT failed motion/thermostat/thermostat_utils.F:1846 'Hemanth Haridas' via cp2k
- [CP2K-user] [CP2K:21844] CPASSERT failed motion/thermostat/thermostat_utils.F:1846 Jürg Hutter
[CP2K-user] [CP2K:21842] --math-mode and --mpi-mode combination jona... at hotmail.com
[CP2K-user] [CP2K:21842] phase information on overlaps and couplings from CDFT calculations Jason Howard
[CP2K-user] [CP2K:21848] AUX_FIT basis set is not defined 'Sergio Correal Lopez' via cp2k
- [CP2K-user] [CP2K:21850] Re: AUX_FIT basis set is not defined Konstantin Tokarev
  - [CP2K-user] [CP2K:21865] Re: AUX_FIT basis set is not defined 'Sergio Correal Lopez' via cp2k
[CP2K-user] [CP2K:21850] Guidance needed: Creating coordinate file for CP2K (1D MOF adsorption study) kinza fatima
- [CP2K-user] [CP2K:21855] Re: Guidance needed: Creating coordinate file for CP2K (1D MOF adsorption study) Johann Pototschnig
[CP2K-user] [CP2K:21851] Overestimation of cell volume (>20%) using WB97X_D3 'Alessandro Azzali' via cp2k
- [CP2K-user] [CP2K:21853] Re: Overestimation of cell volume (>20%) using WB97X_D3 Frederick Stein
- [CP2K-user] [CP2K:21853] Overestimation of cell volume (>20%) using WB97X_D3 Jürg Hutter
  - [CP2K-user] [CP2K:21855] Overestimation of cell volume (>20%) using WB97X_D3 'Alessandro Azzali' via cp2k
    - [CP2K-user] [CP2K:21856] Overestimation of cell volume (>20%) using WB97X_D3 abd el ali el omrani
    - [CP2K-user] [CP2K:21859] Overestimation of cell volume (>20%) using WB97X_D3 'Alessandro Azzali' via cp2k
    - [CP2K-user] [CP2K:21862] Overestimation of cell volume (>20%) using WB97X_D3 Frederick Stein
[CP2K-user] [CP2K:21858] Thermostat choice and time constant effects for small Al clusters in MD hamid zabihi
[CP2K-user] [CP2K:21860] Using ML force fields in CP2K QM/MM Somayeh Ahmadkhani
[CP2K-user] [CP2K:21861] Re: How to output atomic force without the contribution from the constraint using PLUMED Somayeh Ahmadkhani
[CP2K-user] [CP2K:21862] Pseudopotentials for Sb in CP2K Mattia Perrone
[CP2K-user] [CP2K:21863] How to calculate Atomic Partial Charge of a molecule using CP2k? Maryam Bahrami
- [CP2K-user] [CP2K:21869] Re: How to calculate Atomic Partial Charge of a molecule using CP2k? Johann Pototschnig
[CP2K-user] [CP2K:21865] Partial Atomic Charge Calculation Maryam Bahrami
- [CP2K-user] [CP2K:21867] Re: Partial Atomic Charge Calculation Konstantin Tokarev
  - [CP2K-user] [CP2K:21868] Re: Partial Atomic Charge Calculation Konstantin Tokarev
[CP2K-user] [CP2K:21870] XTB NVT simulation for AL-MOF with low vs high loading of water Alex Lyu

Last message date: Tue Sep 30 12:56:21 UTC 2025
Archived on: Tue Sep 30 12:57:05 UTC 2025

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