October 2023 Archives by thread

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Starting: Tue Oct 3 10:28:00 UTC 2023
Ending: Mon Oct 30 17:52:47 UTC 2023
Messages: 172

• [CP2K-user] [CP2K:19282] CP2K on CUDA   A K A
  • [CP2K-user] [CP2K:19281] CP2K on CUDA   王佳傲
    • [CP2K-user] [CP2K:19284] CP2K on CUDA   A K A
• [CP2K-user] [CP2K:19284] FFT problems with large unit cell   Léon Luntadila Lufungula
  • [CP2K-user] [CP2K:19297] FFT problems with large unit cell   Jürg Hutter
    • [CP2K-user] [CP2K:19300] FFT problems with large unit cell   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19336] FFT problems with large unit cell   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19340] FFT problems with large unit cell   Jürg Hutter
      • [CP2K-user] [CP2K:19343] FFT problems with large unit cell   Léon Luntadila Lufungula
      • [CP2K-user] [CP2K:19343] FFT problems with large unit cell   Krack Matthias
• [CP2K-user] [CP2K:19284] Deallocate memory used by Hamiltonian-related subroutines   Cindy Pham
  • [CP2K-user] [CP2K:19302] Deallocate memory used by Hamiltonian-related subroutines   Jürg Hutter
    • [CP2K-user] [CP2K:19306] Deallocate memory used by Hamiltonian-related subroutines   Cindy Pham
      • [CP2K-user] [CP2K:19445] Deallocate memory used by Hamiltonian-related subroutines   Cindy Pham
• [CP2K-user] [CP2K:19286] Band gap-HSE06-UiO-66   jingyu... at gmail.com
  • [CP2K-user] [CP2K:19287] Band gap-HSE06-UiO-66   Lucas Lodeiro
    • [CP2K-user] [CP2K:19288] Band gap-HSE06-UiO-66   Jingyun Ye
      • [CP2K-user] [CP2K:19291] Band gap-HSE06-UiO-66   Matt Watkins
      • [CP2K-user] [CP2K:19296] Band gap-HSE06-UiO-66   Jürg Hutter
• [CP2K-user] [CP2K:19287] Raman spectra from AIMD (using LS_SCF)   Iryna
  • [CP2K-user] [CP2K:19300] Raman spectra from AIMD (using LS_SCF)   Jürg Hutter
    • [CP2K-user] [CP2K:19306] Raman spectra from AIMD (using LS_SCF)   Iryna
      • [CP2K-user] [CP2K:19316] Raman spectra from AIMD (using LS_SCF)   Iryna
• [CP2K-user] [CP2K:19290] Re: How to compute and output the dipole of the whole system during AIMD simulations?   Matt Watkins
• [CP2K-user] [CP2K:19292] Re: Error in density of phonon state   Matt Watkins
  • [CP2K-user] [CP2K:19304] Re: Error in density of phonon state   Moon Yue
• [CP2K-user] [CP2K:19293] Re: Cutoff for cells with different sizes   Matt Watkins
  • [CP2K-user] [CP2K:19299] Re: Cutoff for cells with different sizes   Léon Luntadila Lufungula
• [CP2K-user] [CP2K:19294] Re: Query related quenching process in cp2k   Matt Watkins
• [CP2K-user] [CP2K:19295] Re: Basis functions in quickstep and atomic codes   Matt Watkins
  • [CP2K-user] [CP2K:19325] Re: Basis functions in quickstep and atomic codes   chaizi... at gmail.com
• [CP2K-user] [CP2K:19296] Re: Generating a V_HARTREE_CUBE file in post processing   Matt Watkins
• [CP2K-user] [CP2K:19302] error (78): process killed (SIGTERM)   Diego López
• [CP2K-user] [CP2K:19305] Re: Ehrenfest dynamics: Glycine   Natalia K
  • [CP2K-user] [CP2K:19308] Re: Ehrenfest dynamics: Glycine   Victor Volkov
• [CP2K-user] [CP2K:19308] Re: Use geometry optimization results for vibrational analysis   Matt Watkins
• [CP2K-user] [CP2K:19310] Memory Leak on CP2k 9.1   Quentin Pessemesse
  • [CP2K-user] [CP2K:19310] Memory Leak on CP2k 9.1   Krack Matthias
    • [CP2K-user] [CP2K:19312] Memory Leak on CP2k 9.1   Quentin Pessemesse
      • [CP2K-user] [CP2K:19312] Memory Leak on CP2k 9.1   Krack Matthias
• [CP2K-user] [CP2K:19314] Re: GEMC works with FIST but not with QS   'sing... at umn.edu' via cp2k
• [CP2K-user] [CP2K:19315] Re: Is it possible to specifiy the multiplicity of a metallic (or bimetallic) system AND include the Fermi keyword?   Moon Yue
• [CP2K-user] [CP2K:19316] CP2K Research Scientist/Software Developer at CASUS   Thomas Kühne
• [CP2K-user] [CP2K:19318] Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file   Kejiang Li
  • [CP2K-user] [CP2K:19319] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file   Moon Yue
    • [CP2K-user] [CP2K:19320] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file   fabia... at gmail.com
      • [CP2K-user] [CP2K:19321] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file   Kejiang Li
      • [CP2K-user] [CP2K:19323] Re: Is is possible to output Fe1 (spin up) and Fe2 (spin down) information in the -pos-1.xyz file   Kejiang Li
• [CP2K-user] [CP2K:19322] cp2k vs. gaussian software   K.AK
  • [CP2K-user] [CP2K:19322] cp2k vs. gaussian software   K.AK
  • [CP2K-user] [CP2K:19331] cp2k vs. gaussian software   Jürg Hutter
    • [CP2K-user] [CP2K:19332] cp2k vs. gaussian software   K.AK
      • [CP2K-user] [CP2K:19332] cp2k vs. gaussian software   Jürg Hutter
      • [CP2K-user] [CP2K:19345] cp2k vs. gaussian software   K.AK
      • [CP2K-user] [CP2K:19346] cp2k vs. gaussian software   K.AK
      • [CP2K-user] [CP2K:19346] cp2k vs. gaussian software   Lucas Lodeiro
      • [CP2K-user] [CP2K:19347] cp2k vs. gaussian software   Jürg Hutter
      • [CP2K-user] [CP2K:19350] cp2k vs. gaussian software   K.AK
      • [CP2K-user] [CP2K:19351] cp2k vs. gaussian software   Matt Watkins
      • [CP2K-user] [CP2K:19351] cp2k vs. gaussian software   Jürg Hutter
      • [CP2K-user] [CP2K:19353] cp2k vs. gaussian software   K.AK
      • [CP2K-user] [CP2K:19353] cp2k vs. gaussian software   Jürg Hutter
      • [CP2K-user] [CP2K:19355] cp2k vs. gaussian software   K.AK
• [CP2K-user] [CP2K:19324] ETRS and CN propagators lead to completely different Ehrenfest dynamics   Natalia K
  • [CP2K-user] [CP2K:19349] Re: ETRS and CN propagators lead to completely different Ehrenfest dynamics   Natalia K
• [CP2K-user] [CP2K:19326] Extracting Atomic Forces from XYZ Trajectories in CP2K   riccardo piombo
  • [CP2K-user] [CP2K:19327] Extracting Atomic Forces from XYZ Trajectories in CP2K   Victor Volkov
    • [CP2K-user] [CP2K:19328] Extracting Atomic Forces from XYZ Trajectories in CP2K   riccardo piombo
  • [CP2K-user] [CP2K:19330] Extracting Atomic Forces from XYZ Trajectories in CP2K   Jürg Hutter
    • [CP2K-user] [CP2K:19333] Extracting Atomic Forces from XYZ Trajectories in CP2K   Simone Ritarossi
      • [CP2K-user] [CP2K:19335] Extracting Atomic Forces from XYZ Trajectories in CP2K   riccardo piombo
      • [CP2K-user] [CP2K:19337] Extracting Atomic Forces from XYZ Trajectories in CP2K   riccardo piombo
      • [CP2K-user] [CP2K:19337] Extracting Atomic Forces from XYZ Trajectories in CP2K   Jürg Hutter
      • [CP2K-user] [CP2K:19337] Extracting Atomic Forces from XYZ Trajectories in CP2K   Jürg Hutter
      • [CP2K-user] [CP2K:19342] Extracting Atomic Forces from XYZ Trajectories in CP2K   riccardo piombo
• [CP2K-user] [CP2K:19327] question on using CDFT with different constraints   John Zhang
• [CP2K-user] [CP2K:19330] Install cp2k with cuda in a geforce gtx 1650 card   Marco Gallo
  • [CP2K-user] [CP2K:19337] Install cp2k with cuda in a geforce gtx 1650 card   Krack Matthias
• [CP2K-user] [CP2K:19356] Re: Depolarization modes not zero in Raman module   oandr... at gmail.com
  • [CP2K-user] [CP2K:19358] Re: Depolarization modes not zero in Raman module   Matt Watkins
• [CP2K-user] [CP2K:19357] CELL_OPT with non-cubic supercell   nat zip
  • [CP2K-user] [CP2K:19360] CELL_OPT with non-cubic supercell   Krack Matthias
    • [CP2K-user] [CP2K:19407] CELL_OPT with non-cubic supercell   nat zip
• [CP2K-user] [CP2K:19359] conversations   Casey M
• [CP2K-user] [CP2K:19360] Ehrenfest + Field problem for version 2023.2   Guillaume Le Breton
• [CP2K-user] [CP2K:19362] Isolate dispersion contribution in vdW-DF2 calculations   Michael Fischer
  • [CP2K-user] [CP2K:19365] Isolate dispersion contribution in vdW-DF2 calculations   Jürg Hutter
    • [CP2K-user] [CP2K:19368] Isolate dispersion contribution in vdW-DF2 calculations   Michael Fischer
      • [CP2K-user] [CP2K:19368] Isolate dispersion contribution in vdW-DF2 calculations   Jürg Hutter
• [CP2K-user] [CP2K:19363] Warning in NMR Chemical Shift Calculation   'Beatriz Bueno Mouriño' via cp2k
• [CP2K-user] [CP2K:19364] what is the physical meaning of cutoff and rel_cutoff   Penghchao Zhang
  • [CP2K-user] [CP2K:19366] what is the physical meaning of cutoff and rel_cutoff   Jürg Hutter
    • [CP2K-user] [CP2K:19368] what is the physical meaning of cutoff and rel_cutoff   Vahiya Mitanshu
• [CP2K-user] [CP2K:19365] band decomposed charge density   cheng shu
  • [CP2K-user] [CP2K:19369] band decomposed charge density   Lucas Lodeiro
• [CP2K-user] [CP2K:19370] default for kpoints   Benedikt Schier
  • [CP2K-user] [CP2K:19370] default for kpoints   Krack Matthias
    • [CP2K-user] [CP2K:19398] default for kpoints   Benedikt Schier
      • [CP2K-user] [CP2K:19400] default for kpoints   Jürg Hutter
• [CP2K-user] [CP2K:19372] Surface dipole correction and k-point sampling   Bibiana Turkcan
  • [CP2K-user] [CP2K:19373] Re: Surface dipole correction and k-point sampling   Bibiana Turkcan
• [CP2K-user] [CP2K:19374] CUBE-files   Vincent
  • [CP2K-user] [CP2K:19374] CUBE-files   Krack Matthias
    • [CP2K-user] [CP2K:19376] CUBE-files   Vincent
• [CP2K-user] [CP2K:19377] Optimizing with TIP3P a water cluster model   'Vittorio Bariosco' via cp2k
  • [CP2K-user] [CP2K:19379] Optimizing with TIP3P a water cluster model   Krack Matthias
    • [CP2K-user] [CP2K:19382] Optimizing with TIP3P a water cluster model   'Vittorio Bariosco' via cp2k
      • [CP2K-user] [CP2K:19383] Optimizing with TIP3P a water cluster model   'Vittorio Bariosco' via cp2k
      • [CP2K-user] [CP2K:19383] Optimizing with TIP3P a water cluster model   Krack Matthias
• [CP2K-user] [CP2K:19378] Senior Postdoctoral Position in Molecular Modeling and Molecular Dynamics of Graphene-Based Energy Storage Devices   Luca
• [CP2K-user] [CP2K:19379] Help with running cp2k in parallel with Slurm   Ava Rajh
  • [CP2K-user] [CP2K:19384] Help with running cp2k in parallel with Slurm   Krack Matthias
    • [CP2K-user] [CP2K:19390] Help with running cp2k in parallel with Slurm   Ava Rajh
      • [CP2K-user] [CP2K:19391] Help with running cp2k in parallel with Slurm   Ava Rajh
      • [CP2K-user] [CP2K:19392] Help with running cp2k in parallel with Slurm   Krack Matthias
      • [CP2K-user] [CP2K:19393] Help with running cp2k in parallel with Slurm   Ava Rajh
      • [CP2K-user] [CP2K:19394] Help with running cp2k in parallel with Slurm   Krack Matthias
      • [CP2K-user] [CP2K:19395] Help with running cp2k in parallel with Slurm   Ava Rajh
• [CP2K-user] [CP2K:19381] Re: Mapping fragments in mixed force calculations   'Vittorio Bariosco' via cp2k
  • [CP2K-user] [CP2K:19408] Re: Mapping fragments in mixed force calculations   Josh W
• [CP2K-user] [CP2K:19386] Visualization of slab structure   Lakshmi Anil
  • [CP2K-user] [CP2K:19386] Visualization of slab structure   Lucas Lodeiro
    • [CP2K-user] [CP2K:19387] Visualization of slab structure   Lakshmi Anil
      • [CP2K-user] [CP2K:19396] Visualization of slab structure   Lakshmi Anil
• [CP2K-user] [CP2K:19389] cp2k compilation fail on grid_cpu_collocate.c   Mario A Bianchet
  • [CP2K-user] [CP2K:19392] Re: cp2k compilation fail on grid_cpu_collocate.c   Ole Schütt
    • [CP2K-user] [CP2K:19398] Re: cp2k compilation fail on grid_cpu_collocate.c   Mario A Bianchet
      • [CP2K-user] [CP2K:19403] Re: cp2k compilation fail on grid_cpu_collocate.c   Ole Schütt
• [CP2K-user] [CP2K:19400] super slow total dipole calculation for Mg2+ compared to Zn2+   Emma Rossi
  • [CP2K-user] [CP2K:19402] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19419] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Emma Rossi
      • [CP2K-user] [CP2K:19422] Re: super slow total dipole calculation for Mg2+ compared to Zn2+   Marcella Iannuzzi
• [CP2K-user] [CP2K:19404] CP2K version 2023.2 compile error   Mario A Bianchet
• [CP2K-user] [CP2K:19405] Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   John Zhang
  • [CP2K-user] [CP2K:19409] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19418] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   John Zhang
      • [CP2K-user] [CP2K:19421] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   Marcella Iannuzzi
      • [CP2K-user] [CP2K:19423] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   John Zhang
      • [CP2K-user] [CP2K:19431] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   Marcella Iannuzzi
      • [CP2K-user] [CP2K:19434] Re: Questions on the use of the WFN_MIX function to obtain the open-shell singlet state   John Zhang
• [CP2K-user] [CP2K:19406] QMMM in cp2k   D Y
• [CP2K-user] [CP2K:19410] CELL_OPT for periodic crystal   Ashley Dickson
  • [CP2K-user] [CP2K:19411] Re: CELL_OPT for periodic crystal   fabia... at gmail.com
    • [CP2K-user] [CP2K:19412] Re: CELL_OPT for periodic crystal   Ashley Dickson
      • [CP2K-user] [CP2K:19413] Re: CELL_OPT for periodic crystal   fabia... at gmail.com
      • [CP2K-user] [CP2K:19414] Re: CELL_OPT for periodic crystal   Ashley Dickson
      • [CP2K-user] [CP2K:19415] Re: CELL_OPT for periodic crystal   Ashley Dickson
      • [CP2K-user] [CP2K:19416] Re: CELL_OPT for periodic crystal   fabia... at gmail.com
      • [CP2K-user] [CP2K:19417] Re: CELL_OPT for periodic crystal   Ashley Dickson
      • [CP2K-user] [CP2K:19428] Re: CELL_OPT for periodic crystal   fabia... at gmail.com
      • [CP2K-user] [CP2K:19429] Re: CELL_OPT for periodic crystal   Ashley Dickson
• [CP2K-user] [CP2K:19419] Metadynamics CV adding bias for bond contraction?   Liam H
  • [CP2K-user] [CP2K:19432] Re: Metadynamics CV adding bias for bond contraction?   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19436] Re: Metadynamics CV adding bias for bond contraction?   Liam H
• [CP2K-user] [CP2K:19424] Inputfile   Vincent
  • [CP2K-user] [CP2K:19425] Re: Inputfile   Marcella Iannuzzi
    • [CP2K-user] [CP2K:19426] Re: Inputfile   Vincent
      • [CP2K-user] [CP2K:19427] Re: Inputfile   Marcella Iannuzzi
• [CP2K-user] [CP2K:19429] units of psi^2   Lukas C
  • [CP2K-user] [CP2K:19430] Re: units of psi^2   Lukas C
• [CP2K-user] [CP2K:19433] increasing time for each SCF step over cell optimisation   Ashley Dickson
• [CP2K-user] [CP2K:19434] Compile serial CP2K without OpenMP   Cindy Pham
  • [CP2K-user] [CP2K:19438] Re: Compile serial CP2K without OpenMP   'Frederick Stein' via cp2k
• [CP2K-user] [CP2K:19436] How to use SCC-DFTB3-D3H5 or SCC-DFTB3-D3H4 in CP2K?   Lewis Liu
• [CP2K-user] [CP2K:19438] MULTIPLICITY and FIXED_MAGNETIC_MOMENT   Moon Yue
• [CP2K-user] [CP2K:19439] CPASSERT failed in dipole calculations   Diego López
• [CP2K-user] [CP2K:19440] GW Band strucure calcul Help me please to understand this errer message and how to solve it   'Ahmed bowba Sidi' via cp2k
  • [CP2K-user] [CP2K:19441] Re: GW Band strucure calcul Help me please to understand this errer message and how to solve it   Frederick Stein
    • [CP2K-user] [CP2K:19442] Re: GW Band strucure calcul Help me please to understand this errer message and how to solve it   'Ahmed bowba Sidi' via cp2k
      • [CP2K-user] [CP2K:19443] Re: GW Band strucure calcul Help me please to understand this errer message and how to solve it   Frederick Stein
• [CP2K-user] [CP2K:19444] POISSON/IMPLCIT/DIELECTRIC and SCCS   Fengyun Ding
• [CP2K-user] [CP2K:19445] Re: Hyperfine Coupling Tensor   Lukas C

Last message date: Mon Oct 30 17:52:47 UTC 2023
Archived on: Mon Oct 30 17:53:08 UTC 2023

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