December 2015 Archives by thread

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Starting: Tue Dec 1 14:24:06 UTC 2015
Ending: Wed Dec 30 22:44:40 UTC 2015
Messages: 74

• Installation of libint and libxc using the Cray Compiler wrappers   iskarmou
  • Installation of libint and libxc using the Cray Compiler wrappers   Alfio Lazzaro
    • Installation of libint and libxc using the Cray Compiler wrappers   iskarmou
      • Installation of libint and libxc using the Cray Compiler wrappers   Alfio Lazzaro
      • Installation of libint and libxc using the Cray Compiler wrappers   iskarmou
      • Installation of libint and libxc using the Cray Compiler wrappers   Alfio Lazzaro
      • Installation of libint and libxc using the Cray Compiler wrappers   iskarmou
      • Installation of libint and libxc using the Cray Compiler wrappers   iskarmou
• drastic change in pressure on changing smoothing   Bernd Ensing
  • drastic change in pressure on changing smoothing   Matt W
    • [CP2K:7212] Re: drastic change in pressure on changing smoothing   Bernd Ensing
      • [CP2K:7212] Re: drastic change in pressure on changing smoothing   Matt W
      • [CP2K:7213] Re: drastic change in pressure on changing smoothing   hut... at chem.uzh.ch
      • [CP2K:7221] drastic change in pressure on changing smoothing   Bernd Ensing
• optimizing parameters for a complex and its pieces   eft rsd
• functional Scaling parameters   eft rsd
• k-point sampling for hybrid DFT functional   NUCP2K
  • [CP2K:7217] k-point sampling for hybrid DFT functional   hut... at chem.uzh.ch
    • [CP2K:7217] k-point sampling for hybrid DFT functional   jiabo
      • [CP2K:7255] k-point sampling for hybrid DFT functional   hut... at chem.uzh.ch
• CPU time in CP2K output   iskarmou
  • [CP2K:7218] CPU time in CP2K output   Iain Bethune
• Solid State Structure Optimization   Nasir
  • Solid State Structure Optimization   Samuel Andermatt
    • [CP2K:7224] Re: Solid State Structure Optimization   Nasir, R. A
      • [CP2K:7224] Re: Solid State Structure Optimization   Samuel Andermatt
      • [CP2K:7227] Re: Solid State Structure Optimization   Nasir, R. A
      • [CP2K:7227] Re: Solid State Structure Optimization   Samuel Andermatt
      • [CP2K:7227] Re: Solid State Structure Optimization   Samuel Andermatt
      • [CP2K:7232] Re: Solid State Structure Optimization   Nasir, R. A
• How should I know the results of metadynamics is credible?   muani... at gmail.com
• section SCREENING is required   eft rsd
• The parameters of SCREENING   eft rsd
• Monte Carlo barostat   lar... at lbl.gov
• FES and thermodynamic integration   Christopher O'Brien
• Looking For a Postdoc Position With CP2K   StKolev
• Bug? Weird behaviour for FIXED_ATOMS in GEO_OPT (recent CP2K versions)   David Z.
• rotation of center of mass after CP2K MD simulation.   Ghazaleh Zm
• Getting Zero charges in Bader analysis   Lida Namin
  • Getting Zero charges in Bader analysis   姚懿
    • [CP2K:7239] Re: Getting Zero charges in Bader analysis   Lida Namin
• Trunk of 2015-12-15 freezes at SCF calculation   Daniele Scopece
  • Trunk of 2015-12-15 freezes at SCF calculation   Samuel Andermatt
  • Trunk of 2015-12-15 freezes at SCF calculation   Andreas Glöss
• Building with the development version of libxc   Ondrej Marsalek
  • Building with the development version of libxc   Andreas Glöss
• Warning when using HFX for a single molecule   eft rsd
  • [CP2K:7246] Warning when using HFX for a single molecule   hut... at chem.uzh.ch
    • [CP2K:7246] Warning when using HFX for a single molecule   eft rsd
• how to visualize magnetic moment on each atoms with the direction of a metal cluster   dilip asanka
  • how to visualize magnetic moment on each atoms with the direction of a metal cluster   Samuel Andermatt
    • [CP2K:7249] Re: how to visualize magnetic moment on each atoms with the direction of a metal cluster   dilip asanka
• set up for DFT-D3 method   jiabo
  • [CP2K:7251] set up for DFT-D3 method   S Ling
• Postdoc position, McGill university: electronic structure methods for nanoscale simulations   Rustam
• QM/MM proton transfer CV sampling   tarak karmakar
• atomic charges   dilip asanka
• Anisotropic hyperfine coupling tensor is not traceless   Hossam Elgabarty
  • [CP2K:7259] Anisotropic hyperfine coupling tensor is not traceless   hut... at chem.uzh.ch
• Libint cp2k compilation psmp   iskarmou
  • [CP2K:7260] Libint cp2k compilation psmp   S Ling
• QM/MM Calculation   Linda Sundarti
• CP2K v3.0 release   Matthias Krack
• libint2   Johannes Wagner
  • [CP2K:7264] libint2   hut... at chem.uzh.ch
• The MOs did not show localization, and there is not a wannier.xyz output using DFTB method.   jiaon... at gmail.com
  • [CP2K:7265] The MOs did not show localization, and there is not a wannier.xyz output using DFTB method.   hut... at chem.uzh.ch
• cp2k+OMEN   Luca
  • cp2k+OMEN   Hossein Bani-Hashemian
• Difficulty with vibrational analysis   Natalie Austin
  • [CP2K:7271] Difficulty with vibrational analysis   hut... at chem.uzh.ch
    • [CP2K:7271] Difficulty with vibrational analysis   Natalie Austin
• Compilation problem with Cygwin   brhr
• D Matrix Error Vibrational Analysis   Natalie Austin

Last message date: Wed Dec 30 22:44:40 UTC 2015
Archived on: Thu Mar 3 11:47:37 UTC 2022

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