October 2015 Archives by thread

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Starting: Thu Oct 1 18:27:11 UTC 2015
Ending: Sat Oct 31 13:40:53 UTC 2015
Messages: 80

• Segmentation Fault Problem   Andreas Glöss
• Fractional occupied orbitals   Matt W
  • Fractional occupied orbitals   Natalie Austin
• Recommendation on the use of counter ions or general functional/basis set combination   NORMAN GEIST
• Density of States for water molecular orbital   jiabo
  • [CP2K:7028] Density of States for water molecular orbital   S Ling
• Molecular crystal in a triclinic cell   Alex
  • Molecular crystal in a triclinic cell   Matt W
    • Molecular crystal in a triclinic cell   Alex
      • [CP2K:7031] Re: Molecular crystal in a triclinic cell   S Ling
      • [CP2K:7031] Re: Molecular crystal in a triclinic cell   Alex
  • Molecular crystal in a triclinic cell   Alex
    • [CP2K:7045] Re: Molecular crystal in a triclinic cell   S Ling
      • [CP2K:7045] Re: Molecular crystal in a triclinic cell   Alex
      • [CP2K:7047] Re: Molecular crystal in a triclinic cell   hut... at chem.uzh.ch
      • [CP2K:7047] Re: Molecular crystal in a triclinic cell   Alex
      • [CP2K:7052] Re: Molecular crystal in a triclinic cell   S Ling
      • [CP2K:7052] Re: Molecular crystal in a triclinic cell   Alex
      • [CP2K:7056] Re: Molecular crystal in a triclinic cell   S Ling
• Unusual behavior of CI-NEB calculation   Tobias Kraemer
• Unusual Behavior of CELL opt progress of CP2K26   贾建峰
  • [CP2K:7035] Unusual Behavior of CELL opt progress of CP2K26   贾建峰
    • [CP2K:7036] Unusual Behavior of CELL opt progress of CP2K26   贾建峰
  • Unusual Behavior of CELL opt progress of CP2K26   贾建峰
  • Unusual Behavior of CELL opt progress of CP2K26   Babu
    • [CP2K:7067] Re: Unusual Behavior of CELL opt progress of CP2K26   贾建峰
• missing improper parameters for CHARMM force field.   Sal
  • missing improper parameters for CHARMM force field.   Sal
• spline problem with GENPOT   Sal
• Copper underbinding issues- CuBTC   Chris Campbell
• umbrella sampling   caozhe... at gmail.com
• tddfpt xc section missing   Kit Tang
  • [CP2K:7048] tddfpt xc section missing   hut... at chem.uzh.ch
• how to choose the frequency at which stress is calculated   lar... at lbl.gov
  • how to choose the frequency at which stress is calculated   Matt W
    • [CP2K:7053] Re: how to choose the frequency at which stress is calculated   Luis Ruiz Pestana
      • [CP2K:7053] Re: how to choose the frequency at which stress is calculated   S Ling
• Why is there a difference in GEO_OPT and ENERGY runtype total energies?   Natalie Austin
• How to define box dimensions in cp2k input   Babu
• libsmm compile error   Hongqian Sang
  • libsmm compile error   Rolf David
• DFT-D3 parameters for PBEsol   Tobias Kraemer
  • [CP2K:7063] DFT-D3 parameters for PBEsol   hut... at chem.uzh.ch
  • DFT-D3 parameters for PBEsol   Tobias Kraemer
    • [CP2K:7065] Re: DFT-D3 parameters for PBEsol   S Ling
      • [CP2K:7065] Re: DFT-D3 parameters for PBEsol   Tobias Kraemer
• PM6 convergence with periodic boundary conditions   Jack Evans
  • [CP2K:7068] PM6 convergence with periodic boundary conditions   hut... at chem.uzh.ch
    • [CP2K:7068] PM6 convergence with periodic boundary conditions   Jack Evans
      • [CP2K:7074] PM6 convergence with periodic boundary conditions   hut... at chem.uzh.ch
• Pulling molecule out of surface   TZU-JEN LIN
  • [CP2K:7069] Pulling molecule out of surface   Ralph Koitz
• Seed numbers bug in MC   Evgenii
  • Seed numbers bug in MC   Samuel Andermatt
• OT eigensolver problem   marcolin... at gmail.com
  • OT eigensolver problem   marcolin... at gmail.com
    • OT eigensolver problem   Samuel Andermatt
      • OT eigensolver problem   Matt W
  • OT eigensolver problem   marcolin... at gmail.com
• How to compile cp2k-2.6.2 ?   Houwen
• Geometry optimization with fixed ratio between lattice parameters   Francesco Ambrosio
  • [CP2K:7084] Geometry optimization with fixed ratio between lattice parameters   S Ling
• error running revision 16221 on a mac (gfortran, non parallel)   Johannes Wagner
  • error running revision 16221 on a mac (gfortran, non parallel)   Alfio Lazzaro
• SCF loop can not converge with using hybrid functional   jiabo
  • [CP2K:7087] SCF loop can not converge with using hybrid functional   S Ling
    • [CP2K:7087] SCF loop can not converge with using hybrid functional   jiabo
      • [CP2K:7089] SCF loop can not converge with using hybrid functional   S Ling
  • SCF loop can not converge with using hybrid functional   Marcella Iannuzzi
• webpage buglet   Matt W
  • webpage buglet   Ole Schütt
    • [CP2K:7093] Re: webpage buglet   Krack Matthias (PSI)
      • [CP2K:7093] Re: webpage buglet   Matt W
• COLVAR output of a restarting job of metadynamics   Guanna Li
  • COLVAR output of a restarting job of metadynamics   Marcella Iannuzzi
    • [CP2K:7095] Re: COLVAR output of a restarting job of metadynamics   Guanna Li
• Parallel CP2K installation using MKL   Michael Agiorgousis
  • Parallel CP2K installation using MKL   Andreas Glöss
• functional problem   Rizwan Nabi
• COORDINATION   Feng Lai

Last message date: Sat Oct 31 13:40:53 UTC 2015
Archived on: Thu Mar 3 11:47:36 UTC 2022

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