March 2014 Archives by thread

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Starting: Sat Mar 1 20:02:12 UTC 2014
Ending: Mon Mar 31 09:28:27 UTC 2014
Messages: 116

• Periodic RESP charges for paracetamol form I crystal   mbellucci
  • [CP2K:5012] Periodic RESP charges for paracetamol form I crystal   Dorothea Golze
    • [CP2K:5012] Periodic RESP charges for paracetamol form I crystal   mbellucci
      • [CP2K:5012] Periodic RESP charges for paracetamol form I crystal   Dorothea Golze
      • [CP2K:5018] Periodic RESP charges for paracetamol form I crystal   hut... at chem.uzh.ch
      • [CP2K:5018] Periodic RESP charges for paracetamol form I crystal   mbellucci
• [CP2K:5012] Periodic RESP charges for paracetamol form I crystal   Carlos Campana
  • [CP2K:5012] Periodic RESP charges for paracetamol form I crystal   mbellucci
    • [CP2K:5015] Periodic RESP charges for paracetamol form I crystal   Dorothea Golze
• help: WARNING 1:52:02 p.m. in dft_plus_u: DFT + U   roben nano
  • help: WARNING 1:52:02 p.m. in dft_plus_u: DFT + U   Matthias Krack
• Why can't cell optimization converge?   Matthias Krack
  • Why can't cell optimization converge?   Enlong Liu
    • Why can't cell optimization converge?   Matthias Krack
      • Why can't cell optimization converge?   Enlong Liu
  • Why can't cell optimization converge?   Enlong Liu
• [CP2K:5006] Why does the energy increase with the CUTOFF and REL_CUTOFF increases?   hut... at chem.uzh.ch
• Why does lagrangian metadynamics puts hills at the prior location in the *HILLS.metadynLog?   John
• Implementing new functionals   August Melcher
  • [CP2K:5031] Implementing new functionals   hut... at chem.uzh.ch
  • [CP2K:5031] Implementing new functionals   hut... at chem.uzh.ch
  • Implementing new functionals   August Melcher
    • [CP2K:5058] Re: Implementing new functionals   Ralph Koitz
    • [CP2K:5058] Re: Implementing new functionals   hut... at chem.uzh.ch
    • [CP2K:5058] Re: Implementing new functionals   hut... at chem.uzh.ch
• 'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?   Enlong Liu
  • 'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?   Matt W
    • 'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?   Enlong Liu
    • 'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?   Enlong Liu
      • 'GEOMETRY wrong or EMAX_SPLINE too small': can anyone help me to solve?   Matthias Krack
• Where can I get a set of reference results for cp2k-2.5 for regression testing.   John
  • [CP2K:5037] Where can I get a set of reference results for cp2k-2.5 for regression testing.   Michael Banck
  • Where can I get a set of reference results for cp2k-2.5 for regression testing.   Matthias Krack
    • Where can I get a set of reference results for cp2k-2.5 for regression testing.   Matthias Krack
• Migration   Matthias Krack
• Energy Computation   August Melcher
  • Energy Computation   Florian Schiffmann
• restarting from an already optimized structure   Sharma SRK Chaitanya Yamijala
  • restarting from an already optimized structure   Florian Schiffmann
    • [CP2K:5047] Re: restarting from an already optimized structure   SRKC Sharma Yamijala
      • [CP2K:5047] Re: restarting from an already optimized structure   Florian Schiffmann
      • [CP2K:5050] Re: restarting from an already optimized structure   SRKC Sharma Yamijala
      • [CP2K:5050] Re: restarting from an already optimized structure   Florian Schiffmann
      • [CP2K:5053] Re: restarting from an already optimized structure   SRKC Sharma Yamijala
      • [CP2K:5053] Re: restarting from an already optimized structure   Florian Schiffmann
• [CP2K:5044] Energy Computation   Ari Paavo Seitsonen
• cell_opt of Ag increases the bond length   Enlong Liu
  • [CP2K:5057] cell_opt of Ag increases the bond length   hut... at chem.uzh.ch
• [CP2K:5054] Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?   hut... at chem.uzh.ch
  • [CP2K:5054] Cell Optimization: failed to compare the lattice parameter with XRD data, how to change the setting in input?   Jingyun Ye
• segfault (mostly gapw)   Oliviero Andreussi
  • [CP2K:5056] segfault (mostly gapw)   Teodoro Laino
    • [CP2K:5056] segfault (mostly gapw)   Iain Bethune
      • [CP2K:5056] segfault (mostly gapw)   Oliviero Andreussi
      • [CP2K:5056] segfault (mostly gapw)   Oliviero Andreussi
    • [CP2K:5056] segfault (mostly gapw)   Oliviero Andreussi
• Can CP2K calculate the cohesive energy of an element?   Enlong Liu
• demande d'information   ADIL
  • demande d'information   ADIL
• why MAX SCF=1 when tests the cutoff and rel cutoff for the convergence in the tutorial?   Jingyun Ye
• NAMD equil CP2K QM/MM   tarak karmakar
  • NAMD equil CP2K QM/MM   tarak karmakar
• Wavelet or MT solver?   Rasoul Nasiri
  • Fwd: Wavelet or MT solver?   Rasoul Nasiri
    • [CP2K:5071] Fwd: Wavelet or MT solver?   hut... at chem.uzh.ch
      • [CP2K:5083] Fwd: Wavelet or MT solver?   Rasoul Nasiri
• how to improve CP2K scaling for small systems   labicia
  • how to improve CP2K scaling for small systems   Florian Schiffmann
    • how to improve CP2K scaling for small systems   labicia
      • how to improve CP2K scaling for small systems   Florian Schiffmann
      • how to improve CP2K scaling for small systems   Matt W
      • how to improve CP2K scaling for small systems   labicia
      • how to improve CP2K scaling for small systems   Matt W
      • how to improve CP2K scaling for small systems   labicia
      • how to improve CP2K scaling for small systems   Matt W
      • how to improve CP2K scaling for small systems   labicia
      • how to improve CP2K scaling for small systems   Matt W
      • how to improve CP2K scaling for small systems   labicia
      • [CP2K:5097] Re: how to improve CP2K scaling for small systems   Alin Marin Elena
      • [CP2K:5097] Re: how to improve CP2K scaling for small systems   labicia
      • [CP2K:5120] Re: how to improve CP2K scaling for small systems   Alin Marin Elena
      • [CP2K:5120] Re: how to improve CP2K scaling for small systems   labicia
      • [CP2K:5122] Re: how to improve CP2K scaling for small systems   Alin Marin Elena
• compile error in cp2k 2.5 ssmp and psmp with intel compiler   Zhengyi Zhang
• error #7747: Invalid parameter expression in dbcsr_types.F   Zhengyi Zhang
• How to use dbcsr_lib for matrix matrix multiplication   Zhengyi Zhang
  • [CP2K:5077] How to use dbcsr_lib for matrix matrix multiplication   Ole Schütt
    • [CP2K:5077] How to use dbcsr_lib for matrix matrix multiplication   Zhengyi Zhang
• pseudopotential settings with non-local vdW functionals   Wei
  • [CP2K:5078] pseudopotential settings with non-local vdW functionals   hut... at chem.uzh.ch
• [CP2K:3608] View this page "Using Multiple Walkers in the built-in Metadynamics module"   Julian Garrec
• FES   T. Salavati fard
  • [CP2K:5093] FES   Ari Paavo Seitsonen
    • [CP2K:5093] FES   Ole Schütt
      • [CP2K:5094] FES   Teodoro Laino
      • [CP2K:5094] FES   T. Salavati fard
      • [CP2K:5100] FES   Teodoro Laino
      • [CP2K:5145] FES   Taha Salavati-fard
      • [CP2K:5101] FES   Teodoro Laino
      • [CP2K:5147] FES   Taha Salavati-fard
      • [CP2K:5103] FES   Teodoro Laino
      • [CP2K:5105] FES   Taha Salavati-fard
      • [CP2K:5105] FES   Teodoro Laino
      • [CP2K:5151] FES   Taha Salavati-fard
      • [CP2K:5107] FES   Teodoro Laino
      • [CP2K:5153] FES   Taha Salavati-fard
      • [CP2K:5153] FES   Taha Salavati-fard
      • [CP2K:5110] FES   Teodoro Laino
      • [CP2K:5156] FES   Taha Salavati-fard
• QUESTION   ADIL
• Equipartition and calculation of vibrational, rotational and translational Temperatures   Rasoul Nasiri
  • Equipartition and calculation of vibrational, rotational and translational Temperatures   Matt W
    • [CP2K:5115] Re: Equipartition and calculation of vibrational, rotational and translational Temperatures   Rasoul Nasiri
      • [CP2K:5115] Re: Equipartition and calculation of vibrational, rotational and translational Temperatures   Carlos Campana
      • [CP2K:5116] Re: Equipartition and calculation of vibrational, rotational and translational Temperatures   Rasoul Nasiri
• How to transfer a matrix in csr or coordinate format to dbcsr format in libdbcsr   Zhengyi Zhang

Last message date: Mon Mar 31 09:28:27 UTC 2014
Archived on: Thu Mar 3 11:47:32 UTC 2022

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