October 2022 Archives by thread

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Starting: Sat Oct 1 18:06:28 UTC 2022
Ending: Mon Oct 31 15:31:27 UTC 2022
Messages: 190

• [CP2K-user] [CP2K:17791] Is it possible to print trajectories in multiple formats? - nMOLDYN3/NetCDF/MMTK issues   Dev Rana
• [CP2K-user] [CP2K:17792] Temp droping i n NVE ensembles   shamimul Ahsan
  • [CP2K-user] [CP2K:17796] Temp droping i n NVE ensembles   Thomas Kühne
    • [CP2K-user] [CP2K:17797] Temp droping i n NVE ensembles   Lucas Lodeiro
      • [CP2K-user] [CP2K:17798] Temp droping i n NVE ensembles   shamimul Ahsan
• [CP2K-user] [CP2K:17793] IR from Voronoi integration and TRAVIS   Eric Patterson
• [CP2K-user] [CP2K:17794] Re: Power Spectrum.Help! not zero at 0 cm-1   Long Wang
  • [CP2K-user] [CP2K:17794] Power Spectrum.Help! not zero at 0 cm-1   Thomas Kühne
• [CP2K-user] [CP2K:17794] Re: Power Spectrum. Help wanted.   Long Wang
• [CP2K-user] [CP2K:17796] Re: Power Spectrum.Help! not zero at 0 cm-1   Long Wang
• [CP2K-user] [CP2K:17800] magnetic systems in cp2k / AiiDA common workflows   Leopold Talirz
  • [CP2K-user] [CP2K:17812] Re: magnetic systems in cp2k / AiiDA common workflows   Aliaksandr Yakutovich
    • [CP2K-user] [CP2K:17814] Re: magnetic systems in cp2k / AiiDA common workflows   Leopold Talirz
      • [CP2K-user] [CP2K:17816] Re: magnetic systems in cp2k / AiiDA common workflows   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17801] Raman and IR spectra using DFTB in CP2K for periodic systems   Ariadni Boziki
  • [CP2K-user] [CP2K:17808] Raman and IR spectra using DFTB in CP2K for periodic systems   Jürg Hutter
    • [CP2K-user] [CP2K:17814] Raman and IR spectra using DFTB in CP2K for periodic systems   Ariadni Boziki
• [CP2K-user] [CP2K:17802] Error with spglib installation   Shivam Gupta
  • [CP2K-user] [CP2K:17802] Error with spglib installation   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17804] CP2K version 2022.2 released   Ole Schütt
• [CP2K-user] [CP2K:17805] SCF calculation of NdFeO3 crystal does not converge   Sun Yiwei
• [CP2K-user] [CP2K:17806] Heme in the excited state   'Lukas Krieger' via cp2k
• [CP2K-user] [CP2K:17807] Memory Leak on CP2k 9.1   Quentin Pessemesse
  • [CP2K-user] [CP2K:17807] Memory Leak on CP2k 9.1   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17810] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]   liu dongfei
  • [CP2K-user] [CP2K:17810] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17813] Re: Write eigenvector in CSR format   ma455... at gmail.com
• [CP2K-user] [CP2K:17816] How to set MAGNETIZATION correctly to make the SCF calculation of NdFeO3 crystal converge   Sun Yiwei
• [CP2K-user] [CP2K:17818] Molecules moving far apart during metadynamics   Aditya Goyal
• [CP2K-user] [CP2K:17819] Molecules moving far apart during metadynamics   Aditya Goyal
  • [CP2K-user] [CP2K:17819] Molecules moving far apart during metadynamics   Aditya Goyal
    • [CP2K-user] [CP2K:17838] Re: Molecules moving far apart during metadynamics   Matt Watkins
      • [CP2K-user] [CP2K:17896] Re: Molecules moving far apart during metadynamics   Aditya Goyal
      • [CP2K-user] [CP2K:17897] Re: Molecules moving far apart during metadynamics   Aditya Goyal
      • [CP2K-user] [CP2K:17901] Re: Molecules moving far apart during metadynamics   Marcella Iannuzzi
      • [CP2K-user] [CP2K:17911] Re: Molecules moving far apart during metadynamics   Aditya Goyal
• [CP2K-user] [CP2K:17819] Frequence analysis got stuck and the program keep running   Jessie wang
  • [CP2K-user] [CP2K:17820] Frequence analysis got stuck and the program keep running   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17822] Frequence analysis got stuck and the program keep running   Jessie wang
      • [CP2K-user] [CP2K:17822] Frequence analysis got stuck and the program keep running   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:17824] Frequence analysis got stuck and the program keep running   Jessie wang
• [CP2K-user] [CP2K:17819] Criteria for choosing basis set in cp2k   Shweta Choudhary
  • [CP2K-user] [CP2K:17837] Re: Criteria for choosing basis set in cp2k   Matt Watkins
    • [CP2K-user] [CP2K:17838] Re: Criteria for choosing basis set in cp2k   Shweta Choudhary
• [CP2K-user] [CP2K:17825] Re: DBCSR error during build   jerryt... at gmail.com
  • [CP2K-user] [CP2K:17875] Re: DBCSR error during build   jerryt... at gmail.com
    • [CP2K-user] [CP2K:17876] Re: DBCSR error during build   jerryt... at gmail.com
      • [CP2K-user] [CP2K:17878] Re: DBCSR error during build   Alfio Lazzaro
      • [CP2K-user] [CP2K:17883] Re: DBCSR error during build   jerryt... at gmail.com
      • [CP2K-user] [CP2K:17884] Re: DBCSR error during build   jerryt... at gmail.com
      • [CP2K-user] [CP2K:17890] Re: DBCSR error during build   Alfio Lazzaro
      • [CP2K-user] [CP2K:17891] Re: DBCSR error during build   CC_nerd
• [CP2K-user] [CP2K:17826] pw_gpu_internal error using Intel compilers   jerryt... at gmail.com
  • [CP2K-user] [CP2K:17830] Re: pw_gpu_internal error using Intel compilers   Ole Schütt
    • [CP2K-user] [CP2K:17836] Re: pw_gpu_internal error using Intel compilers   jerryt... at gmail.com
• [CP2K-user] [CP2K:17827] Re: Problems with BSSE calculation.   mdsimula... at gmail.com
  • [CP2K-user] [CP2K:17828] Re: Problems with BSSE calculation.   mdsimula... at gmail.com
    • [CP2K-user] [CP2K:17828] Re: Problems with BSSE calculation.   Lucas Lodeiro
• [CP2K-user] [CP2K:17831] Wavefunction restart_history not working   Tjeerd de Jong
  • [CP2K-user] [CP2K:17833] Wavefunction restart_history not working   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17832] Help with running FIST simulation   Kit Joll
• [CP2K-user] [CP2K:17832] PW_DFT calculation   LEI CHEN
• [CP2K-user] [CP2K:17833] error in QM/MM simulation output   Havva Mehralitabar
  • [CP2K-user] [CP2K:17834] error in QM/MM simulation output   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17839] error in QM/MM simulation output   Havva Mehralitabar
• [CP2K-user] [CP2K:17841] Generating Electrostatic Potential Maps   Woody Wilson
  • [CP2K-user] [CP2K:17844] Re: Generating Electrostatic Potential Maps   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17849] Re: Generating Electrostatic Potential Maps   Woody Wilson
• [CP2K-user] [CP2K:17841] Vibrational analisys   Lucas Lodeiro
  • [CP2K-user] [CP2K:17846] Re: Vibrational analisys   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17857] Re: Vibrational analisys   Lucas Lodeiro
      • [CP2K-user] [CP2K:17859] Re: Vibrational analisys   Marcella Iannuzzi
      • [CP2K-user] [CP2K:17859] Re: Vibrational analisys   Lucas Lodeiro
• [CP2K-user] [CP2K:17843] confirmation of the cp2k installation   Shivam Gupta
  • [CP2K-user] [CP2K:17844] confirmation of the cp2k installation   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17853] confirmation of the cp2k installation   Shivam Gupta
      • [CP2K-user] [CP2K:17853] confirmation of the cp2k installation   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17847] Electron density cube units   mdsimula... at gmail.com
  • [CP2K-user] [CP2K:17852] Re: Electron density cube units   Matt Watkins
• [CP2K-user] [CP2K:17848] Temperature drop in Pt region   Alexandra Dávila
  • [CP2K-user] [CP2K:17856] Temperature drop in Pt region   Jürg Hutter
• [CP2K-user] [CP2K:17850] Na flying off while most atoms remain frozen   Eric Ledieu
  • [CP2K-user] [CP2K:17851] Re: Na flying off while most atoms remain frozen   Matt Watkins
• [CP2K-user] [CP2K:17854] Query regarding output of DFT-D3   Abhishek Sharma
  • [CP2K-user] [CP2K:17855] Query regarding output of DFT-D3   Jürg Hutter
• [CP2K-user] [CP2K:17861] Conserved quantity changed and used time increase when during a time in AIMD when do restart with different EPS_SCF   simon Louis
  • [CP2K-user] [CP2K:17864] Re: Conserved quantity changed and used time increase when during a time in AIMD when do restart with different EPS_SCF   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17865] Re: Conserved quantity changed and used time increase when during a time in AIMD when do restart with different EPS_SCF   simon Louis
• [CP2K-user] [CP2K:17862] Vibrational analysis   mengchao shi
  • [CP2K-user] [CP2K:17871] Vibrational analysis   Lucas Lodeiro
    • [CP2K-user] [CP2K:17876] Vibrational analysis   Jürg Hutter
      • [CP2K-user] [CP2K:17886] Vibrational analysis   mengchao shi
    • [CP2K-user] [CP2K:17885] Vibrational analysis   mengchao shi
• [CP2K-user] [CP2K:17862] Sqrt notation of supercell   Shweta Choudhary
• [CP2K-user] [CP2K:17867] Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Andy Wang
  • [CP2K-user] [CP2K:17870] Cholesky decompose failed: the matrix is not positive definite or ill-conditioned.   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17868] cannot clone from https://www.cp2k.org/static/downloads   jerryt... at gmail.com
  • [CP2K-user] [CP2K:17869] cannot clone from https://www.cp2k.org/static/downloads   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17874] cannot clone from https://www.cp2k.org/static/downloads   jerryt... at gmail.com
• [CP2K-user] [CP2K:17869] Best waterproof strongest epoxy adhesive glue for metal to plastic from reputable industrial post installation adhesives manufacturers   James Yuan
• [CP2K-user] [CP2K:17873] understanding BSSE print out   Victor Volkov
  • [CP2K-user] [CP2K:17901] understanding BSSE print out   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17902] understanding BSSE print out   Victor Volkov
      • [CP2K-user] [CP2K:17903] understanding BSSE print out   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:17925] understanding BSSE print out   Victor Volkov
    • [CP2K-user] [CP2K:17906] understanding BSSE print out   Victor Volkov
• [CP2K-user] [CP2K:17879] Top 10 Industrial Lithium Ion Battery Pack Manufacturers in China   James Yuan
• [CP2K-user] [CP2K:17880] The best glue for magnets to metal from industrial electric motor epoxy adhesive manufacturers and suppliers   Yuan James
• [CP2K-user] [CP2K:17881] Electric Field for Molecular Dynamic Calculation   'Joseph Page' via cp2k
  • [CP2K-user] [CP2K:17882] Re: Electric Field for Molecular Dynamic Calculation   Matt Watkins
    • [CP2K-user] [CP2K:17914] Re: Electric Field for Molecular Dynamic Calculation   'Joseph Page' via cp2k
• [CP2K-user] [CP2K:17887] Hartree-Fock setting in CP2K   Junbo Lu
  • [CP2K-user] [CP2K:17922] Re: Hartree-Fock setting in CP2K   Matt Watkins
• [CP2K-user] [CP2K:17888] Best automotive glue plastic to metal products from industrial epoxy adhesive and sealant manufacturers   David Liu
• [CP2K-user] [CP2K:17889] DeepMaterial One Component Epoxy Underfill Adhesives Glue Compounds For Micro Motor And Electric Motor   David Liu
• [CP2K-user] [CP2K:17892] cp2k and HTCONDOR   Samoth
• [CP2K-user] [CP2K:17893] 2022.2 works for a gcc build, but errors out with an Intel build   jerryt... at gmail.com
  • [CP2K-user] [CP2K:17893] 2022.2 works for a gcc build, but errors out with an Intel build   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17898] 2022.2 works for a gcc build, but errors out with an Intel build   jerryt... at gmail.com
• [CP2K-user] [CP2K:17895] Bond length constrain by bond type (atom-atom)   Jessie wang
• [CP2K-user] [CP2K:17899] Help with old tutorial   Eric Patterson
• [CP2K-user] [CP2K:17900] Top 10 lithium ion battery manufacturers in the USA in 2022   James Yuan
• [CP2K-user] PIMD-metadynamics   Zifei CHEN
• [CP2K-user] [CP2K:17904] Geometry optimization input   Shweta Choudhary
  • [CP2K-user] [CP2K:17912] Re: Geometry optimization input   Matt Watkins
    • [CP2K-user] [CP2K:17913] Re: Geometry optimization input   Shweta Choudhary
• [CP2K-user] [CP2K:17906] Runtime error   LC
  • [CP2K-user] [CP2K:17908] Re: Runtime error   LC
    • [CP2K-user] [CP2K:17911] Re: Runtime error   Matt Watkins
      • [CP2K-user] [CP2K:17931] Re: Runtime error   Luis Cebamanos
• [CP2K-user] [CP2K:17909] Tips To Find a Polyurethane Reactive PUR Hot Melt Adhesive Supplier   Yuan James
• [CP2K-user] [CP2K:17910] Low Viscosity High Impact Optically Clear Epoxy Adhesive Glue For Mini Led Display Panel And Small Led Display Screen   Yuan James
• [CP2K-user] [CP2K:17912] Default unit for stress tensor   Howard Yanxon
  • [CP2K-user] [CP2K:17916] Re: Default unit for stress tensor   Matt Watkins
    • [CP2K-user] [CP2K:17909] Re: Default unit for stress tensor   Howard Yanxon
      • [CP2K-user] [CP2K:17921] Re: Default unit for stress tensor   Matt Watkins
• [CP2K-user] [CP2K:17912] SCF convergence taking too long time and step   Shweta Choudhary
  • [CP2K-user] [CP2K:17915] Re: SCF convergence taking too long time and step   Marcella Iannuzzi
    • [CP2K-user] [CP2K:17912] Re: SCF convergence taking too long time and step   Shweta Choudhary
• [CP2K-user] [CP2K:17915] How to obtain the atomic force file without re-running the AIMD task?   Zhihao Zhou
• [CP2K-user] [CP2K:17916] How to write both deuterium and hydrogen to input of Cp2k?   Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2)
  • [CP2K-user] [CP2K:17916] How to write both deuterium and hydrogen to input of Cp2k?   Thomas Kühne
    • [CP2K-user] [CP2K:17918] How to write both deuterium and hydrogen to input of Cp2k?   Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2)
    • [CP2K-user] [CP2K:17918] How to write both deuterium and hydrogen to input of Cp2k?   Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2)
      • [CP2K-user] [CP2K:17921] How to write both deuterium and hydrogen to input of Cp2k?   Thomas Kühne
      • [CP2K-user] [CP2K:17923] How to write both deuterium and hydrogen to input of Cp2k?   Theoretical Molecular Modeling (Cp2k, Gaussian09, Olex2)
• [CP2K-user] [CP2K:17918] kpoint convergence test in cp2k   Shweta Choudhary
• [CP2K-user] [CP2K:17920] metadynamics and DFT+U method   'Zili Ma' via cp2k
• [CP2K-user] [CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.   Nicholas Winner
  • [CP2K-user] [CP2K:17924] CP2K Hangs for CellOpt+kpoints in certain systems.   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17927] CP2K Hangs for CellOpt+kpoints in certain systems.   Nicholas Winner
      • [CP2K-user] [CP2K:17927] CP2K Hangs for CellOpt+kpoints in certain systems.   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:17929] CP2K Hangs for CellOpt+kpoints in certain systems.   Nicholas Winner
• [CP2K-user] [CP2K:17930] Plumed(as external) with CP2K   Mrinmoy Mandal
• [CP2K-user] [CP2K:17931] Availability of 1 electron Au basis set   uca... at ucl.ac.uk
• [CP2K-user] [CP2K:17933] Build CP2K with Intel MPI, MKL and Nvidia GPU acceleration   jerryt... at gmail.com
• [CP2K-user] [CP2K:17934] “ CPASSERT failed ”when performing AIMD simulations   D Y
• [CP2K-user] [CP2K:17935] Possibly incorrect GTH-PBE pseudopotential for Tl   Nicholas Winner
  • [CP2K-user] [CP2K:17935] Possibly incorrect GTH-PBE pseudopotential for Tl   Jürg Hutter
    • [CP2K-user] [CP2K:17941] Possibly incorrect GTH-PBE pseudopotential for Tl   Nicholas Winner
      • [CP2K-user] [CP2K:17946] Possibly incorrect GTH-PBE pseudopotential for Tl   Nicholas Winner
      • [CP2K-user] [CP2K:17946] Possibly incorrect GTH-PBE pseudopotential for Tl   Jürg Hutter
• [CP2K-user] [CP2K:17936] Errors building CP2K 2022.2 for GPU Inbox   Luis Cebamanos
  • [CP2K-user] [CP2K:17938] Re: Errors building CP2K 2022.2 for GPU Inbox   Ole Schütt
    • [CP2K-user] [CP2K:17938] Re: Errors building CP2K 2022.2 for GPU Inbox   Luis Cebamanos
      • [CP2K-user] [CP2K:17944] Re: Errors building CP2K 2022.2 for GPU Inbox   Ole Schütt
• [CP2K-user] [CP2K:17940] f_ppexsi_interface.mod is not found   Howard Yanxon
  • [CP2K-user] [CP2K:17949] Re: f_ppexsi_interface.mod is not found   Howard Yanxon
• [CP2K-user] [CP2K:17942] Get band gap with OT   mdsimula... at gmail.com
  • [CP2K-user] [CP2K:17942] Get band gap with OT   Krack Matthias (PSI)
• [CP2K-user] [CP2K:17945] B3LYP performance for QM/MM   Max W
  • [CP2K-user] [CP2K:17947] B3LYP performance for QM/MM   Jürg Hutter
• [CP2K-user] [CP2K:17950] references for NPE ensembles   fsai... at gmail.com
  • [CP2K-user] [CP2K:17963] references for NPE ensembles   Jürg Hutter
• [CP2K-user] [CP2K:17951] Basis sets and potentials for Actinides   Niharendu Choudhury
  • [CP2K-user] [CP2K:17952] Basis sets and potentials for Actinides   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17960] Basis sets and potentials for Actinides   Niharendu Choudhury
• [CP2K-user] [CP2K:17952] Relativistic correction regarding   Niharendu Choudhury
  • [CP2K-user] [CP2K:17953] Relativistic correction regarding   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:17961] Relativistic correction regarding   Niharendu Choudhury
• [CP2K-user] [CP2K:17955] Best Top 10 One-Component Epoxy Adhesives Manufacturers in China   Olansi Healthcare Co., Ltd
• [CP2K-user] [CP2K:17956] Periodic and non-periodic box   captain mus
• [CP2K-user] [CP2K:17957] Spherical external potential   Aditya Goyal
  • [CP2K-user] [CP2K:17958] Re: Spherical external potential   Marcella Iannuzzi
• [CP2K-user] [CP2K:17958] cudaErrorStubLibrary runtime error in CP2K   Amit Gupta
  • [CP2K-user] [CP2K:17965] Re: cudaErrorStubLibrary runtime error in CP2K   Ole Schütt
    • [CP2K-user] [CP2K:17966] Re: cudaErrorStubLibrary runtime error in CP2K   Amit Gupta
      • [CP2K-user] [CP2K:17967] Re: cudaErrorStubLibrary runtime error in CP2K   Amit Gupta
• [CP2K-user] [CP2K:17962] xTB + real time propagation + delta pulse   Hans Sass
  • [CP2K-user] [CP2K:17963] Re: xTB + real time propagation + delta pulse   James Yuan

Last message date: Mon Oct 31 15:31:27 UTC 2022
Archived on: Mon Oct 31 15:31:31 UTC 2022

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