May 2014 Archives by thread

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Starting: Thu May 1 03:02:44 UTC 2014
Ending: Fri May 30 16:46:55 UTC 2014
Messages: 129

• Implementing new functionals   August Melcher
  • Implementing new functionals   Matt W
  • Implementing new functionals   August Melcher
    • Implementing new functionals   Matt W
    • [CP2K:5226] Re: Implementing new functionals   Michael Banck
      • [CP2K:5238] Re: Implementing new functionals   hut... at chem.uzh.ch
  • Implementing new functionals   August Melcher
    • Implementing new functionals   Matt W
  • Implementing new functionals   August Melcher
    • Implementing new functionals   Matt W
      • [CP2K:5235] Re: Implementing new functionals   hut... at chem.uzh.ch
  • Implementing new functionals   August Melcher
  • Implementing new functionals   August Melcher
  • Implementing new functionals   August Melcher
  • Implementing new functionals   August Melcher
    • [CP2K:5290] Re: Implementing new functionals   hut... at chem.uzh.ch
  • Implementing new functionals   August Melcher
    • [CP2K:5295] Re: Implementing new functionals   hut... at chem.uzh.ch
  • Implementing new functionals   August Melcher
    • [CP2K:5302] Re: Implementing new functionals   hut... at chem.uzh.ch
• Semiempirical (SE) MD vs BLYP simulation cost   bharat
  • [CP2K:5228] Semiempirical (SE) MD vs BLYP simulation cost   hut... at chem.uzh.ch
• Stress Tensor forcing SCF Wavefunction Optimization   Rafael Soler-Crespo
  • Stress Tensor forcing SCF Wavefunction Optimization   Rafael Soler-Crespo
• [CP2K:5168] Fixing positions of multiple atoms with different constraints   Rafael Soler-Crespo
• installation problem with OPENMPI and Gfortran 4.4.6   David Abergel
  • [CP2K:5286] Re: installation problem with OPENMPI and Gfortran 4.4.6   Tong Zhu
• how to install libsmm without queuing system   Hongqian Sang
• [CP2K:5232] Stress Tensor forcing SCF Wavefunction Optimization   hut... at chem.uzh.ch
  • [CP2K:5232] Stress Tensor forcing SCF Wavefunction Optimization   Rafael Soler-Crespo
  • [CP2K:5272] Stress Tensor forcing SCF Wavefunction Optimization   hut... at chem.uzh.ch
    • [CP2K:5272] Stress Tensor forcing SCF Wavefunction Optimization   Rafael Soler-Crespo
    • [CP2K:5280] Stress Tensor forcing SCF Wavefunction Optimization   hut... at chem.uzh.ch
      • [CP2K:5280] Stress Tensor forcing SCF Wavefunction Optimization   Rafael Soler-Crespo
• Fwd: Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"   Dongshan Wei
  • Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"   Dongshan Wei
  • Problem about running cp2k tutorial "How to calculate infrared and Raman spectra from MD"   M. Brehm
• problem with NEB calculation   Emile Maras
  • [CP2K:5248] problem with NEB calculation   Teodoro Laino
    • [CP2K:5296] problem with NEB calculation   Emile Maras
      • [CP2K:5249] problem with NEB calculation   Teodoro Laino
      • [CP2K:5298] problem with NEB calculation   Emile Maras
      • [CP2K:5252] problem with NEB calculation   Teodoro Laino
      • [CP2K:5301] problem with NEB calculation   Emile Maras
      • [CP2K:5301] problem with NEB calculation   Florian Schiffmann
• plotting PDOS   Marco
  • plotting PDOS   Marco
  • plotting PDOS   mohamed khuili
  • [CP2K:5328] Re: plotting PDOS   Marco Olguin
  • plotting PDOS   mohamed khuili
• International Summer School on Solvation Science (June 10-13, RUB, Germany)   Rachel Glaves
• Stress tensor during single point calculation   Rafael Soler-Crespo
  • [CP2K:5260] Stress tensor during single point calculation   hut... at chem.uzh.ch
    • [CP2K:5260] Stress tensor during single point calculation   Rafael Soler-Crespo
• How to appoint nuclear charge radius and nuclear spin quantum number ？   杨宇红
  • Re: [CP2K:5263] How to appoint nuclear charge radius and nuclear spin quantum number ？   hut... at chem.uzh.ch
    • Re: [CP2K:5263] How to appoint nuclear charge radius and nuclear spin quantum number ？   杨宇红
• Orbital Transformation in MD   August Melcher
  • [CP2K:5266] Re: Orbital Transformation in MD   hut... at chem.uzh.ch
    • [CP2K:5266] Re: Orbital Transformation in MD   August Melcher
  • Orbital Transformation in MD   August Melcher
• "Illegal instruction"   David Abergel
  • [CP2K:5274] "Illegal instruction"   Iain Bethune
    • [CP2K:5274] "Illegal instruction"   David Abergel
      • [CP2K:5276] "Illegal instruction"   Iain Bethune
      • [CP2K:5276] "Illegal instruction"   David Abergel
      • [CP2K:5279] "Illegal instruction"   Iain Bethune
      • [CP2K:5279] "Illegal instruction"   Jörg Saßmannshausen
• Basis set and pseudopotential for Zn   bharat
  • Basis set and pseudopotential for Zn   Marco
    • Basis set and pseudopotential for Zn   bharat
• The PRESSURE DEVIATION   杨宇红
  • [CP2K:5291] The PRESSURE DEVIATION   Ari Paavo Seitsonen
    • [CP2K:5291] The PRESSURE DEVIATION   杨宇红
• HMC Question   August Melcher
  • [CP2K:5296] HMC Question   hut... at chem.uzh.ch
    • [CP2K:5296] HMC Question   Matt McGrath
• question   celio angel
  • [CP2K:5297] question   hut... at chem.uzh.ch
• CUDA error while testing   Дмитрий Фомичев
• Strange Geometries from all-electron DKH calculations of W(OH)6   M. Brehm
  • [CP2K:5305] Strange Geometries from all-electron DKH calculations of W(OH)6   hut... at chem.uzh.ch
• Linear scaling examples in tests directory   Piero Canepa
  • [CP2K:5306] Linear scaling examples in tests directory   hut... at chem.uzh.ch
• Cell-opt   celio angel
  • Cell-opt   Marco
• Fixing a bond in DFT   Pankaj Mishra
  • Fixing a bond in DFT   Marco
  • Fixing a bond in DFT   Ari Paavo Seitsonen
    • Fixing a bond in DFT   Pankaj Mishra
• use the empirical correction term of DFT-D3 in the classical MD   JianBiao
  • use the empirical correction term of DFT-D3 in the classical MD   Marco
    • use the empirical correction term of DFT-D3 in the classical MD   JianBiao
      • use the empirical correction term of DFT-D3 in the classical MD   Marco
      • use the empirical correction term of DFT-D3 in the classical MD   Marco
      • use the empirical correction term of DFT-D3 in the classical MD   JianBiao
      • use the empirical correction term of DFT-D3 in the classical MD   Marco
      • use the empirical correction term of DFT-D3 in the classical MD   JianBiao
• Possible bug in reported force constants after vibrational analysis   Leopold Talirz
  • Possible bug in reported force constants after vibrational analysis   Matthias Krack
    • Possible bug in reported force constants after vibrational analysis   Leopold Talirz
      • Possible bug in reported force constants after vibrational analysis   Matthias Krack
• coord   celio angel
  • coord   Matthias Krack
  • coord   celio angel
    • coord   Matthias Krack
• problem with compiling the program   celio angel
• [CP2K:4460] neb : question about the number of scf optimizations for each band step for each replica   wolfshow
• Choosing the K_SPRING in a CI-NEB calculation   wolfshow
• Installing CP2K in my local machine   Athmane BAKHTA
  • [CP2K:5333] Installing CP2K in my local machine   Michael Banck
• recompiling   celio angel
• problem with compiling   celio angel
  • [CP2K:5337] problem with compiling   Michael Banck
• help, interplanar distance using "XRAY_DIFFRACTION_SPECTRUM"   roben nano
  • help, interplanar distance using "XRAY_DIFFRACTION_SPECTRUM"   roben nano
    • help, interplanar distance using "XRAY_DIFFRACTION_SPECTRUM"   Matthias Krack
• SCF energy not identical to result of final energy of geometry optimization   Frank von Horsten
• graphite in CP2K   Michele Ceriotti
  • graphite in CP2K   Matthias Krack
    • [CP2K:5393] Re: graphite in CP2K   Michele Ceriotti
      • [CP2K:5393] Re: graphite in CP2K   Matt W
      • [CP2K:5395] Re: graphite in CP2K   Michele Ceriotti
      • [CP2K:5395] Re: graphite in CP2K   Matthias Krack
      • [CP2K:5398] Re: graphite in CP2K   Michele Ceriotti
• rVV10 and UKS   August Melcher
  • [CP2K:5350] rVV10 and UKS   hut... at chem.uzh.ch
• [CP2K:5206] RI-MP2 basis set generation   labicia
• Energy Problem   Pankaj Mishra

Last message date: Fri May 30 16:46:55 UTC 2014
Archived on: Thu Mar 3 11:47:33 UTC 2022

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