August 2020 Archives by thread

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Starting: Sat Aug 1 14:41:47 UTC 2020
Ending: Mon Aug 31 07:10:41 UTC 2020
Messages: 124

• [CP2K-user] [CP2K:13708] Feature Request   Thomas Kühne
• [CP2K-user] Vacuum level from ENERGY calculation.   Marcella Iannuzzi
  • [CP2K-user] Vacuum level from ENERGY calculation.   sri harsha
• [CP2K-user] Colvar RMSD Keywords   Marcella Iannuzzi
• [CP2K-user] Plane average electrostatic potential along Z axis.   Marcella Iannuzzi
• [CP2K-user] Creating defects in a crystal   Jeya Vimalan
  • [CP2K-user] Creating defects in a crystal   Travis
    • [CP2K-user] Creating defects in a crystal   Nicholas Winner
• [CP2K-user] Density functional embedding in CP2K   Junbo Lu
  • [CP2K-user] Density functional embedding in CP2K   Vladimir Rybkin
• [CP2K-user] Running CP2K calc with ASE   Maxime Van den Bossche
  • [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Hasan Al-Mahayni
    • [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Aniruddha Dive
      • [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Sun Geng
      • [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Aniruddha Dive
      • [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Sun Geng
      • [CP2K-user] [CP2K:13720] Re: Running CP2K calc with ASE   Aniruddha Dive
      • [CP2K-user] [CP2K:13773] Re: Running CP2K calc with ASE   Hasan Al-Mahayni
      • [CP2K-user] [CP2K:13773] Re: Running CP2K calc with ASE   Aniruddha Dive
      • [CP2K-user] [CP2K:13773] Re: Running CP2K calc with ASE   Maxime Van den Bossche
      • [CP2K-user] [CP2K:13773] Re: Running CP2K calc with ASE   Aniruddha Dive
  • [CP2K-user] Running CP2K calc with ASE   Aniruddha Dive
• [CP2K-user] QM/MM energy conservation   may... at gmail.com
  • [CP2K-user] [CP2K:13720] QM/MM energy conservation   Thomas Kühne
    • [CP2K-user] [CP2K:13720] QM/MM energy conservation   Mayank Dodia
• [CP2K-user] What is the principle of &fixed_atoms?   Daeyun Lee
  • [CP2K-user] What is the principle of &fixed_atoms?   Matt W
    • [CP2K-user] What is the principle of &fixed_atoms?   Daeyun Lee
      • [CP2K-user] What is the principle of &fixed_atoms?   fa... at gmail.com
      • [CP2K-user] What is the principle of &fixed_atoms?   Daeyun Lee
      • [CP2K-user] What is the principle of &fixed_atoms?   Travis
      • [CP2K-user] What is the principle of &fixed_atoms?   Daeyun Lee
      • [CP2K-user] What is the principle of &fixed_atoms?   fa... at gmail.com
• [CP2K-user] Solvation in Metals   Dev Rana
• [CP2K-user] CP2K Installation (libint) error   may... at gmail.com
• [CP2K-user] Implicit Andreussi Solvation Model - no SCF/SCCS convergence   Dev Rana
• [CP2K-user] TDDFT on periodic system - Is it possible?   MD Simulation
  • [CP2K-user] [CP2K:13736] TDDFT on periodic system - Is it possible?   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13736] TDDFT on periodic system - Is it possible?   MD Simulation
      • [CP2K-user] [CP2K:13736] TDDFT on periodic system - Is it possible?   Matt W
• [CP2K-user] segfault with intel compiler   sbart
  • [CP2K-user] [CP2K:13737] segfault with intel compiler   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:13737] segfault with intel compiler   sbart
      • [CP2K-user] [CP2K:13739] segfault with intel compiler   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:13739] segfault with intel compiler   sbart
• [CP2K-user] replica exchange   jennifer
• [CP2K-user] Problems using CP2K interfaced with ASE   Lucas Bandeira
  • [CP2K-user] [CP2K:13742] Problems using CP2K interfaced with ASE   Hasan Al-Mahayni
• [CP2K-user] potential-problem   Atish Ghosh
  • [CP2K-user] potential-problem   Marcella Iannuzzi
  • [CP2K-user] potential-problem   Atish Ghosh
    • [CP2K-user] potential-problem   Marcella Iannuzzi
      • [CP2K-user] [CP2K:13748] Re: potential-problem   Atish Ghosh
• [CP2K-user] ALMO + QM/MM   Mayank Dodia
  • [CP2K-user] ALMO + QM/MM   Mayank Dodia
• [CP2K-user] H2 single molecule AIMD   Lucas Lodeiro
  • [CP2K-user] H2 single molecule AIMD   Marcella Iannuzzi
    • [CP2K-user] [CP2K:13750] Re: H2 single molecule AIMD   Lucas Lodeiro
      • [CP2K-user] [CP2K:13750] Re: H2 single molecule AIMD   Travis
      • [CP2K-user] [CP2K:13750] Re: H2 single molecule AIMD   Marcella Iannuzzi
      • [CP2K-user] [CP2K:13757] Re: H2 single molecule AIMD   Lucas Lodeiro
• [CP2K-user] Compiling error   12... at gmail.com
  • [CP2K-user] Compiling error   12... at gmail.com
• [CP2K-user] How to make cell   sumit agrawal
• [CP2K-user] [CP2K:13722] Abridged summary of cp... at googlegroups.com - 3 updates in 2 topics   Виктор Овсянников
• [CP2K-user] CP2K 7.1 memory leak   Paul Schwarz
  • [CP2K-user] [CP2K:13760] CP2K 7.1 memory leak   Ole Schütt
    • [CP2K-user] [CP2K:13760] CP2K 7.1 memory leak   Paul Schwarz
      • [CP2K-user] [CP2K:13760] CP2K 7.1 memory leak   Paul Schwarz
      • [CP2K-user] [CP2K:13765] CP2K 7.1 memory leak   Ole Schütt
      • [CP2K-user] [CP2K:13765] CP2K 7.1 memory leak   Paul Schwarz
• [CP2K-user] The "ABORT" sign disappear sometimes when sub job to a node   jt... at gmail.com
• [CP2K-user] Subsection FORCES of section PRINT   siqi tang
• [CP2K-user] Phonon spectrum calculation   siqi tang
  • [CP2K-user] [CP2K:13767] Phonon spectrum calculation   Tiziano Müller
• [CP2K-user] Internal energy from a CP2K NPT simulation?   Ant
• [CP2K-user] Can I calculate the internal energy from NPT simulations or does the thermostat complicate things?   Ant
  • [CP2K-user] [CP2K:13768] Can I calculate the internal energy from NPT simulations or does the thermostat complicate things?   Lucas Lodeiro
• [CP2K-user] MD using semi-emperical PM6   Abdullah Bin Faheem
  • [CP2K-user] [CP2K:13770] MD using semi-emperical PM6   Thomas Kühne
    • [CP2K-user] [CP2K:13770] MD using semi-emperical PM6   Abdullah Bin Faheem
• [CP2K-user] Question about usage of libxc   Yike Huang
  • [CP2K-user] Question about usage of libxc   Frederick Stein
    • [CP2K-user] Question about usage of libxc   Yike Huang
• [CP2K-user] COLVAR DISTANCE Setting   Mengzi Zhou
  • [CP2K-user] COLVAR DISTANCE Setting   Marcella Iannuzzi
    • [CP2K-user] COLVAR DISTANCE Setting   sm... at gmail.com
• [CP2K-user] Strange behavior when using PM6   Abdullah Bin Faheem
  • [CP2K-user] [CP2K:13781] Strange behavior when using PM6   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:13781] Strange behavior when using PM6   abdu... at gmail.com
    • [CP2K-user] [CP2K:13787] Strange behavior when using PM6   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:13787] Strange behavior when using PM6   abdu... at gmail.com
• [CP2K-user] postdoc position at Imperial College London   Clotilde Cucinotta
• [CP2K-user] Regarding GPU version   Bidesh M Kirtania
  • [CP2K-user] Regarding GPU version   fa... at gmail.com
    • [CP2K-user] Regarding GPU version   Bidesh M Kirtania
• [CP2K-user] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY   Ivan Gladich
  • [CP2K-user] [CP2K:13797] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:13797] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY   Marcella Iannuzzi
      • [CP2K-user] [CP2K:13797] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY   Ivan Gladich
      • [CP2K-user] [CP2K:13797] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY   Marcella Iannuzzi
      • [CP2K-user] [CP2K:13797] SMEAR vs. LSD+RELAX_MULTIPLICITY/MULTIPLICITY   Ivan Gladich
• [CP2K-user] Box collapsing when using PM6 for MD   Abdullah Bin Faheem
• [CP2K-user] Was periodic_efield designed to work with DFTB?   W. Lai
  • [CP2K-user] [CP2K:13806] Was periodic_efield designed to work with DFTB?   hut... at chem.uzh.ch
• [CP2K-user] unexpected printing breaks the ase-cp2k calculator   Sun Geng
  • [CP2K-user] [CP2K:13809] unexpected printing breaks the ase-cp2k calculator   Ole Schütt
    • [CP2K-user] [CP2K:13809] unexpected printing breaks the ase-cp2k calculator   Sun Geng
• [CP2K-user] Transition State Optimisation using PM6   ma... at gmail.com
• [CP2K-user] Issue with FULL_SINGLE_INVERSE   Nicholas Winner
• [CP2K-user] Questions about QM/MM MD in CP2K   Junbo Lu
  • [CP2K-user] Questions about QM/MM MD in CP2K   Marcella Iannuzzi
• [CP2K-user] Charge effect on PDOS   Dev Rana
  • [CP2K-user] Charge effect on PDOS   Sun Geng
• [CP2K-user] [CP2K:12023] PIMD with CP2K   Chenghan
  • [CP2K-user] [CP2K:13819] PIMD with CP2K   Thomas Kühne
    • [CP2K-user] [CP2K:13819] PIMD with CP2K   Chenghan Li
      • [CP2K-user] [CP2K:13820] PIMD with CP2K   Thomas Kühne
      • [CP2K-user] [CP2K:13822] PIMD with CP2K   Chenghan Li
• [CP2K-user] TD-DFTB   mr... at gmail.com
  • [CP2K-user] [CP2K:13825] TD-DFTB   hut... at chem.uzh.ch
• [CP2K-user] Mayer bond orders   Miguel Steiner
• [CP2K-user] cp2k error   lili wang
• [CP2K-user] CP2K-7.1 compiling error：vdwxc_init_mpi - not found   HB H

Last message date: Mon Aug 31 07:10:41 UTC 2020
Archived on: Thu Mar 3 11:47:46 UTC 2022

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