March 2022 Archives by thread

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Starting: Tue Mar 1 03:11:51 UTC 2022
Ending: Thu Mar 31 12:04:18 UTC 2022
Messages: 156

• [CP2K-user] [CP2K:16647] Re: Cell Optimization using Stress Tensor of SCAN Functional   robinz... at gmail.com
  • [CP2K-user] [CP2K:16647] Re: Cell Optimization using Stress Tensor of SCAN Functional   robinz... at gmail.com
• [CP2K-user] [CP2K:16648] Re: AIMD Simulation of water   Niharendu Choudhury
  • [CP2K-user] [CP2K:16665] Re: AIMD Simulation of water   Niharendu Choudhury
    • [CP2K-user] [CP2K:16665] Re: AIMD Simulation of water   Jürg Hutter
      • [CP2K-user] [CP2K:16670] Re: AIMD Simulation of water   Niharendu Choudhury
      • [CP2K-user] [CP2K:16670] AIMD Simulation of water   Thomas Kühne
      • [CP2K-user] [CP2K:16673] AIMD Simulation of water   Niharendu Choudhury
      • [CP2K-user] [CP2K:16687] AIMD Simulation of water   Niharendu Choudhury
      • [CP2K-user] [CP2K:16687] AIMD Simulation of water   Lucas Lodeiro
      • [CP2K-user] [CP2K:16693] AIMD Simulation of water   Niharendu Choudhury
      • [CP2K-user] [CP2K:16695] AIMD Simulation of water   Niharendu Choudhury
      • [CP2K-user] [CP2K:16704] AIMD Simulation of water: Attn: Dvelopers   Niharendu Choudhury
      • [CP2K-user] [CP2K:16705] AIMD Simulation of water: Attn: Dvelopers   Jürg Hutter
• [CP2K-user] [CP2K:16649] maintaining space group   Mozhdeh Mohammadpour
  • [CP2K-user] [CP2K:16649] maintaining space group   Pierre-André Cazade
    • [CP2K-user] [CP2K:16651] maintaining space group   Mozhdeh Mohammadpour
      • [CP2K-user] [CP2K:16651] maintaining space group   Pierre-André Cazade
      • [CP2K-user] [CP2K:16653] maintaining space group   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16653] No convergence   Jonathan Torstensen
• [CP2K-user] [CP2K:16654] Skipping wannier centers for inner orbitals   Raghvender
• [CP2K-user] [CP2K:16655] Files not found for "Adsorption of acetylene on an intermetallic surface"   Jiapeng Liu
• [CP2K-user] [CP2K:16656] Re: Point charges to simulate an electric field?   Matt Watkins
  • [CP2K-user] [CP2K:16669] Re: Point charges to simulate an electric field?   Бранислав Миловановић
    • [CP2K-user] [CP2K:16699] Re: Point charges to simulate an electric field?   Matt Watkins
      • [CP2K-user] [CP2K:16703] Re: Point charges to simulate an electric field?   Бранислав Миловановић
• [CP2K-user] [CP2K:16657] Ignored Convergence Criteria For UKS Triplet Calculation   Josh W
  • [CP2K-user] [CP2K:16659] Ignored Convergence Criteria For UKS Triplet Calculation   Jürg Hutter
• [CP2K-user] [CP2K:16658] different optimized structures between CP2K and VASP   Jiapeng Liu
  • [CP2K-user] [CP2K:16662] different optimized structures between CP2K and VASP   Lucas Lodeiro
• [CP2K-user] [CP2K:16659] CP2K related software dev postdoc positions available in the UK   Matt Watkins
• [CP2K-user] [CP2K:16661] Modeling a charge-countercharge system   adl233
  • [CP2K-user] [CP2K:16664] Re: Modeling a charge-countercharge system   adl233
• [CP2K-user] [CP2K:16662] cp2k 9.1 installation   Moser Mario
• [CP2K-user] [CP2K:16667] SCF convergence problem for ferrite perovskite   Ruihao Bi
• [CP2K-user] [CP2K:16668] Re: IR spectm for NaCl under PBC   Victor Volkov
• [CP2K-user] [CP2K:16672] graphene 5x5 band structure   Victor Volkov
• [CP2K-user] [CP2K:16674] CP2K-9.1 compiling and testing questions   Huan Wang
• [CP2K-user] [CP2K:16675] how to set multiplicity for S3- reaction   Wei Zhang
• [CP2K-user] [CP2K:16676] Beginner resources (ab initio MD)   Eric Ledieu
• [CP2K-user] [CP2K:16677] QM/MM - cube- extra ordinary so many output   ışılay öztürk
  • [CP2K-user] [CP2K:16678] QM/MM - cube- extra ordinary so many output   Thomas Kühne
    • [CP2K-user] [CP2K:16679] QM/MM - cube- extra ordinary so many output   ışılay öztürk
• [CP2K-user] [CP2K:16678] Re: Solvent specific parameters for SCCS   Іван Войтешенко
  • [CP2K-user] [CP2K:16685] Re: Solvent specific parameters for SCCS   Anton Lytvynenko
• [CP2K-user] [CP2K:16681] A question about implementation of electrostatics with induced dipoles in CP2K   Ljiljana Stojanovic
  • [CP2K-user] [CP2K:16688] A question about implementation of electrostatics with induced dipoles in CP2K   Jürg Hutter
    • [CP2K-user] [CP2K:16699] A question about implementation of electrostatics with induced dipoles in CP2K   Ljiljana Stojanovic
      • [CP2K-user] [CP2K:16700] A question about implementation of electrostatics with induced dipoles in CP2K   Jürg Hutter
      • [CP2K-user] [CP2K:16701] A question about implementation of electrostatics with induced dipoles in CP2K   Ljiljana Stojanovic
• [CP2K-user] [CP2K:16682] Problems of external potential and meta-MD wall   Bai Li
  • [CP2K-user] [CP2K:16683] Re: Problems of external potential and meta-MD wall   Marcella Iannuzzi
• [CP2K-user] [CP2K:16684] Error during compilation of ELPA in CP2K   Hardik L. Kagdada
  • [CP2K-user] [CP2K:16685] Error during compilation of ELPA in CP2K   Anton Lytvynenko
    • [CP2K-user] [CP2K:16689] Error during compilation of ELPA in CP2K   Hardik L. Kagdada
      • [CP2K-user] [CP2K:16691] Error during compilation of ELPA in CP2K   Anton Lytvynenko
• [CP2K-user] [CP2K:16691] CP2K bug while reading a cif file from COD   Mozhdeh Mohammadpour
• [CP2K-user] [CP2K:16694] Basis Set Combination for Oxygen Atoms in Solid and Gas Phase   Mona Abdelgaid
  • [CP2K-user] [CP2K:16697] Re: Basis Set Combination for Oxygen Atoms in Solid and Gas Phase   Marcella Iannuzzi
• [CP2K-user] [CP2K:16696] Getting KIND error while doing em step for QM/MM   Purva Dua
• [CP2K-user] [CP2K:16698] Re: Availability of cp2k docker image   Ole Schütt
  • [CP2K-user] [CP2K:16711] Re: Availability of cp2k docker image   'Rohit Dhariwal' via cp2k
• [CP2K-user] [CP2K:16705] NaN value in calculating spin energy when using broken symmetry section   Ketong Shao
  • [CP2K-user] [CP2K:16710] Re: NaN value in calculating spin energy when using broken symmetry section   Simon Bilodeau
• [CP2K-user] [CP2K:16707] obtaining atomic polar tensor or effective born charges in vibrational calculations   Roel Van de Ven
  • [CP2K-user] [CP2K:16707] obtaining atomic polar tensor or effective born charges in vibrational calculations   Jürg Hutter
• [CP2K-user] [CP2K:16709] CP2K Simulation of MOF with water   GIONATA QUACQUARINI
• [CP2K-user] [CP2K:16710] Cp2k 9.1 installation troubles   Moser Mario
• [CP2K-user] [CP2K:16710] CP2K non zero-code detected   Moser Mario
  • [CP2K-user] [CP2K:16713] CP2K non zero-code detected   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:16750] CP2K non zero-code detected   Moser Mario
      • [CP2K-user] [CP2K:16754] CP2K non zero-code detected   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:16756] CP2K non zero-code detected   Moser Mario
      • [CP2K-user] [CP2K:16756] CP2K non zero-code detected   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:16758] CP2K non zero-code detected   Moser Mario
      • [CP2K-user] [CP2K:16758] CP2K non zero-code detected   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:16760] CP2K non zero-code detected   Moser Mario
      • [CP2K-user] [CP2K:16761] CP2K non zero-code detected   Moser Mario
      • [CP2K-user] [CP2K:16760] CP2K non zero-code detected   Moser Mario
• [CP2K-user] [CP2K:16712] CPASSERT failed error on GPU executable but not on CPU executable   adl233
• [CP2K-user] [CP2K:16713] wfn saving interval   Peng Gao
  • [CP2K-user] [CP2K:16714] wfn saving interval   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:16717] wfn saving interval   Peng Gao
• [CP2K-user] [CP2K:16716] CP2K xTB GEOOPT error   'Andres Adolfo Ortega Guerrero' via cp2k
• [CP2K-user] [CP2K:16717] CP2K xTB GEOOPT error   Krack Matthias (PSI)
  • [CP2K-user] [CP2K:16747] CP2K xTB GEOOPT error   oandr... at gmail.com
• [CP2K-user] [CP2K:16719] CP2K machine learning method   ma455... at gmail.com
• [CP2K-user] [CP2K:16720] MP2 dynamics with multiple time step scheme   Thorren Kirschbaum
  • [CP2K-user] [CP2K:16721] Re: MP2 dynamics with multiple time step scheme   'Frederick Stein' via cp2k
    • [CP2K-user] [CP2K:16722] Re: MP2 dynamics with multiple time step scheme   Thorren Kirschbaum
      • [CP2K-user] [CP2K:16723] Re: MP2 dynamics with multiple time step scheme   Thorren Kirschbaum
      • [CP2K-user] [CP2K:16724] Re: MP2 dynamics with multiple time step scheme   'Frederick Stein' via cp2k
      • [CP2K-user] [CP2K:16730] Re: MP2 dynamics with multiple time step scheme   Thorren Kirschbaum
• [CP2K-user] [CP2K:16725] Error during install   Eric Ledieu
  • [CP2K-user] [CP2K:16726] Re: Error during install   Eric Ledieu
    • [CP2K-user] [CP2K:16728] Re: Error during install   abdullahb... at gmail.com
      • [CP2K-user] [CP2K:16734] Re: Error during install   Eric Ledieu
      • [CP2K-user] [CP2K:16735] Re: Error during install   Eric Ledieu
• [CP2K-user] [CP2K:16727] Units of the .cube file from &E_DENSITY_CUBE   abdullahb... at gmail.com
• [CP2K-user] [CP2K:16729] Question about description of the GTH-dzv basis functions   Akihiko Takamatsu
  • [CP2K-user] [CP2K:16732] Re: Question about description of the GTH-dzv basis functions   Marcella Iannuzzi
    • [CP2K-user] [CP2K:16736] Re: Question about description of the GTH-dzv basis functions   Akihiko Takamatsu
• [CP2K-user] [CP2K:16731] Velocity Units   Thorren Kirschbaum
• [CP2K-user] [CP2K:16733] New user   Matthew Ayoola
  • [CP2K-user] [CP2K:16739] New user   Thomas Kühne
    • [CP2K-user] [CP2K:16741] New user   Matthew Ayoola
• [CP2K-user] [CP2K:16737] CP2k error in PW_DFT section   LUIS OCTAVIO DE ARAUJO
  • [CP2K-user] [CP2K:16743] CP2k error in PW_DFT section   Jürg Hutter
    • [CP2K-user] [CP2K:16778] CP2k error in PW_DFT section   LUIS OCTAVIO DE ARAUJO
      • [CP2K-user] [CP2K:16779] CP2k error in PW_DFT section   Jürg Hutter
• [CP2K-user] [CP2K:16737] Cp2K error in PW_DFT section (FORCE_EVAL) - Version 8.2   LUIS OCTAVIO DE ARAUJO
• [CP2K-user] [CP2K:16738] PBC (periodic boundary condition)   Theoretical Molecular Modeling
  • [CP2K-user] [CP2K:16738] PBC (periodic boundary condition)   Thomas Kühne
    • [CP2K-user] [CP2K:16742] PBC (periodic boundary condition)   Theoretical Molecular Modeling
• [CP2K-user] [CP2K:16743] AIMD simulation best practices? TEMP_TOL keyword?   Alex Brown
  • [CP2K-user] [CP2K:16746] Re: AIMD simulation best practices? TEMP_TOL keyword?   Marcella Iannuzzi
    • [CP2K-user] [CP2K:16748] Re: AIMD simulation best practices? TEMP_TOL keyword?   Alex Brown
      • [CP2K-user] [CP2K:16749] Re: AIMD simulation best practices? TEMP_TOL keyword?   Marcella Iannuzzi
      • [CP2K-user] [CP2K:16752] Re: AIMD simulation best practices? TEMP_TOL keyword?   Alex Brown
• [CP2K-user] [CP2K:16745] "Out Of Memory" running xc calculations with cp2k built with intel   Mariella Ippolito
• [CP2K-user] [CP2K:16751] Inquiry: Keywords in MSST Section   Zhihao Zhou
• [CP2K-user] [CP2K:16753] Question about EFIELD   ma455... at gmail.com
  • [CP2K-user] [CP2K:16763] Question about EFIELD   Jürg Hutter
  • [CP2K-user] [CP2K:16765] Question about EFIELD   ma455... at gmail.com
• [CP2K-user] [CP2K:16754] A positive binding energy of SO2 in Co-MOF-74   D Y
• [CP2K-user] [CP2K:16761] Spin Polarization Calculations in CP2K?   Alex Brown
  • [CP2K-user] [CP2K:16762] Re: Spin Polarization Calculations in CP2K?   ma455... at gmail.com
    • [CP2K-user] [CP2K:16763] Re: Spin Polarization Calculations in CP2K?   Alex Brown
• [CP2K-user] [CP2K:16766] Question about COSMA   ma455... at gmail.com
  • [CP2K-user] [CP2K:16767] Re: Question about COSMA   Ole Schütt
    • [CP2K-user] [CP2K:16768] Re: Question about COSMA   ma455... at gmail.com
      • [CP2K-user] [CP2K:16769] Re: Question about COSMA   Ole Schütt
      • [CP2K-user] [CP2K:16770] Re: Question about COSMA   ma455... at gmail.com
• [CP2K-user] [CP2K:16771] CP2K to study ORR mechanism for MOFs   DMITRII Drugov
  • [CP2K-user] [CP2K:16771] CP2K to study ORR mechanism for MOFs   Anton Lytvynenko
    • [CP2K-user] [CP2K:16775] CP2K to study ORR mechanism for MOFs   DMITRII Drugov
• [CP2K-user] [CP2K:16773] Timeconstant of the Nose thermostat chain   Rohan
• [CP2K-user] [CP2K:16774] The output file of VIBRATIONAL_ANALYSIS is marked with an asterisk   '李梦旭' via cp2k
• [CP2K-user] [CP2K:16774] Many asterisks in the output file of VIBRATIONAL_ANALYSIS,   '李梦旭' via cp2k
• [CP2K-user] [CP2K:16776] Cannot use CP2K via Docker/Singularity   ASSIDUO Network
  • [CP2K-user] [CP2K:16782] Re: Cannot use CP2K via Docker/Singularity   Ole Schütt
    • [CP2K-user] [CP2K:16783] Re: Cannot use CP2K via Docker/Singularity   Lenard Carroll
      • [CP2K-user] [CP2K:16785] Re: Cannot use CP2K via Docker/Singularity   ASSIDUO Network
      • [CP2K-user] [CP2K:16786] Re: Cannot use CP2K via Docker/Singularity   Ole Schütt
      • [CP2K-user] [CP2K:16786] Re: Cannot use CP2K via Docker/Singularity   Lenard Carroll
      • [CP2K-user] [CP2K:16788] Re: Cannot use CP2K via Docker/Singularity   Ole Schütt
      • [CP2K-user] [CP2K:16788] Re: Cannot use CP2K via Docker/Singularity   Lenard Carroll
• [CP2K-user] [CP2K:16777] How to conda install multi-node CP2K   ASSIDUO Network
• [CP2K-user] [CP2K:16779] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   sumit agrawal
  • [CP2K-user] [CP2K:16790] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   GENG YUAN
    • [CP2K-user] [CP2K:16792] Re: Cell Optimization of Platinum (Pt) with fcc (111) surface   sumit agrawal
• [CP2K-user] [CP2K:16781] Intel compiler compilation help (missing std=gnu99, qopenmp)   zc62
  • [CP2K-user] [CP2K:16792] Re: Intel compiler compilation help (missing std=gnu99, qopenmp)   zc62
• [CP2K-user] [CP2K:16783] All residues named "UNK" after minimization step   Purva Dua
• [CP2K-user] [CP2K:16791] Regarding GPU input   Reshma Jose
• [CP2K-user] [CP2K:16794] cp2k 8.2 and 9.1 compile error   ru li

Last message date: Thu Mar 31 12:04:18 UTC 2022
Archived on: Thu Mar 31 20:16:22 UTC 2022

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