January 2017 Archives by thread

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Starting: Sun Jan 1 10:59:11 UTC 2017
Ending: Tue Jan 31 16:08:01 UTC 2017
Messages: 109

• [CP2K:8505] fes binary   Rafał Roszak
  • [CP2K:8506] fes binary   Ari Paavo Seitsonen
    • [CP2K:8507] fes binary   Rafał Roszak
      • [CP2K:8508] fes binary   Ari Paavo Seitsonen
• CP2K 4.1 compile error with libint （with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0）   jian... at gmail.com
  • Re: CP2K 4.1 compile error with libint （with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0）   Andreas Glöss
  • Re: CP2K 4.1 compile error with libint （with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0）   jian... at gmail.com
    • Re: CP2K 4.1 compile error with libint （with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0）   Andreas Glöss
  • Re: CP2K 4.1 compile error with libint （with intel 2016 update 3, libint 1.1.4, elpa 2016.05.004, and libxc 3.0.0）   jian... at gmail.com
• State of k-Point Implementation   M. Brehm
  • [CP2K:8513] State of k-Point Implementation   S Ling
    • [CP2K:8513] State of k-Point Implementation   M. Brehm
      • [CP2K:8514] State of k-Point Implementation   hut... at chem.uzh.ch
• How to specify the direction in uniaxial MSST simulation   Yiyang
• a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"   anyu... at gmail.com
  • [CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"   hut... at chem.uzh.ch
    • [CP2K:8519] a problem about "An invalid set of cell vectors was specified. The determinant det(h) is too small"   anyu... at gmail.com
• Restart MSST makes box expanding   Yiyang
  • Restart MSST makes box expanding   Yiyang
• drift of center of mass   Wei Lai
  • drift of center of mass   Matt W
    • drift of center of mass   Wei Lai
      • [CP2K:8533] Re: drift of center of mass   Ari Paavo Seitsonen
      • [CP2K:8533] Re: drift of center of mass   Wei Lai
      • [CP2K:8540] Re: drift of center of mass   Ari Paavo Seitsonen
      • [CP2K:8540] Re: drift of center of mass   Wei Lai
      • [CP2K:8541] Re: drift of center of mass   Ari Paavo Seitsonen
• NEB calculations   Aniruddha Dive
• Resartwithconstraintsproblem   Rahul Hardikar
• segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards   lar... at lbl.gov
  • segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards   Andreas Glöss
    • [CP2K:8533] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards   Luis Ruiz Pestana
      • [CP2K:8533] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards   Andreas Glöss
      • [CP2K:8536] Re: segmentation error when running Monte Carlo with QS in cp2k versions 2.7 and forwards   Luis Ruiz Pestana
• a question about constrained MD, shake algorithm and the free energy calculation using Lagrange multiplier   Fangyong Yan
• Wall in Plumed   Luiz Fernando Lopes Oliveira
• convergence problem of EPR calculation   feihu liu
  • convergence problem of EPR calculation   Marcella Iannuzzi
• Warning about using LibXC   Andreas Glöss
• [CP2K:8502] a cp2k input problem   anyu... at gmail.com
• Problem in MC simulation of cyclic molecules (CP2K 3.0)   robert.... at gmail.com
• WARNING in minimax_rpa   Kun-Han Lin
  • WARNING in minimax_rpa   Jan Wilhelm
• Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Ananth Govind Rajan
  • Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Marcella Iannuzzi
    • Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Ananth Govind Rajan
      • Integrated absolute spin density changes significantly during geometry optimization, and is not reproduced in a subsequent SCF run (no smearing)   Marcella Iannuzzi
• Program received signal SIGSEGV: Segmentation fault - invalid memory reference.   Stanislav Šimko
• Kohn-Sham matrix in Hybrid.   Albert de J.
  • Kohn-Sham matrix in Hybrid.   Matt W
    • Kohn-Sham matrix in Hybrid.   Albert de J.
      • Kohn-Sham matrix in Hybrid.   Albert de J.
      • Kohn-Sham matrix in Hybrid.   Matt W
      • [CP2K:8560] Re: Kohn-Sham matrix in Hybrid.   hut... at chem.uzh.ch
      • [CP2K:8560] Re: Kohn-Sham matrix in Hybrid.   Albert de J.
• error in computing dissociation energy   katarína stančiaková
  • error in computing dissociation energy   Vladimir Rybkin
  • [CP2K:8553] error in computing dissociation energy   hut... at chem.uzh.ch
    • [CP2K:8553] error in computing dissociation energy   katarína stančiaková
      • [CP2K:8553] error in computing dissociation energy   Vladimir Rybkin
• Runtime fail during regtest   Dries Van Rompaey
  • [CP2K:8557] Runtime fail during regtest   Iain Bethune
  • [CP2K:8557] Runtime fail during regtest   Iain Bethune
• error in qs_ks_methods.F depending on number of cores (intel compiler)   Laurent Joly
  • [CP2K:8563] error in qs_ks_methods.F depending on number of cores (intel compiler)   Iain Bethune
    • [CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)   Laurent Joly
      • [CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)   Iain Bethune
      • [CP2K:8565] error in qs_ks_methods.F depending on number of cores (intel compiler)   Iain Bethune
      • [CP2K:8599] error in qs_ks_methods.F depending on number of cores (intel compiler)   Laurent Joly
• Urgent repost: Multiplicity not specified   donaldducksdaughter
  • [CP2K:8567] Urgent repost: Multiplicity not specified   hut... at chem.uzh.ch
  • Urgent repost: Multiplicity not specified   Marcella Iannuzzi
  • Urgent repost: Multiplicity not specified   donaldducksdaughter
• cp2k COMBINE_COLVAR/FUNCTION define exponential form function   Sun Tao
  • cp2k COMBINE_COLVAR/FUNCTION define exponential form function   Marcella Iannuzzi
    • cp2k COMBINE_COLVAR/FUNCTION define exponential form function   Sun Tao
      • cp2k COMBINE_COLVAR/FUNCTION define exponential form function   Marcella Iannuzzi
      • cp2k COMBINE_COLVAR/FUNCTION define exponential form function   Sun Tao
• PIMD and metadynamics   Florian Gisdon
• Band Structure and PDOS Calculation   Ruel Cedeno
• How to cite CP2K in a paper   Leopold Talirz
• Comparison with Gaussian DFT calculation   Babgen Manookian
  • Comparison with Gaussian DFT calculation   Matt W
    • Comparison with Gaussian DFT calculation   Babgen Manookian
      • Comparison with Gaussian DFT calculation   Matt W
• imaginary frequencies of water dimer even with tight convergence parameters   lar... at lbl.gov
  • [CP2K:8585] imaginary frequencies of water dimer even with tight convergence parameters   Ali KACHMAR
    • [CP2K:8589] imaginary frequencies of water dimer even with tight convergence parameters   Luis Ruiz Pestana
      • [CP2K:8589] imaginary frequencies of water dimer even with tight convergence parameters   Matt W
      • [CP2K:8592] imaginary frequencies of water dimer even with tight convergence parameters   Ali KACHMAR
• vibrational analysis of interfacial water   Phil G.
  • vibrational analysis of interfacial water   S. Ling
    • vibrational analysis of interfacial water   Phil G.
      • [CP2K:8587] Re: vibrational analysis of interfacial water   S Ling
• CECAM-MARVEL-School on QM/MM approaches for biochemistry, Lausanne, May 15-19, 2017   Ari Paavo Seitsonen
• Solvent specific parameters for SCCS   Anton S. Lytvynenko
• Which convention dose the optimized crystal structure use?   Dai Tang
  • Which convention dose the optimized crystal structure use?   Matt W
• error when restarting an AIMD simulation with periodic efield   Laurent Joly
  • [CP2K:8605] error when restarting an AIMD simulation with periodic efield   Ali KACHMAR
    • [CP2K:8605] error when restarting an AIMD simulation with periodic efield   Laurent Joly
      • [CP2K:8606] error when restarting an AIMD simulation with periodic efield   Ali KACHMAR
      • [CP2K:8605] error when restarting an AIMD simulation with periodic efield   Matt W
      • [CP2K:8613] error when restarting an AIMD simulation with periodic efield   Laurent Joly
• COMBINE_COLVAR/FUNCTION too long, how to increase default_string_length?   Sun Tao
• Metadynamics Colvar UNITS and how to define COM   cjor
• WARNINGS: The Kohn Sham matrix is not 100% occupied. & The cutoff radius is larger than half the minimal cell dimension   donaldducksdaughter
• Convergence check not plotted in NEB output   Natalie Austin
• Distance colvar using Centre-of-Mass   cjor

Last message date: Tue Jan 31 16:08:01 UTC 2017
Archived on: Thu Mar 3 11:47:38 UTC 2022

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