April 2017 Archives by thread

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Starting: Sat Apr 1 03:21:20 UTC 2017
Ending: Sun Apr 30 21:58:16 UTC 2017
Messages: 93

• geometry optimization for graphite   Chenxing Yang
  • [CP2K:8891] geometry optimization for graphite   hut... at chem.uzh.ch
    • [CP2K:8891] geometry optimization for graphite   Chenxing Yang
      • [CP2K:8892] geometry optimization for graphite   hut... at chem.uzh.ch
  • [CP2K:8891] geometry optimization for graphite   Ali KACHMAR
• [CP2K:8874] Geometry optimization of a charged ZrO2 crystal   Cristiana Passiu
• I cannot understand why it does not compile against XSMM   David T
  • [CP2K:8895] I cannot understand why it does not compile against XSMM   Ari Paavo Seitsonen
    • [CP2K:8895] I cannot understand why it does not compile against XSMM   Hans Pabst
  • I cannot understand why it does not compile against XSMM   David T
• Charge optimized many-body potentials   Jeronimo Juan
• Problem in compiling CP2K 4.01 with LIBXC   David T
  • Problem in compiling CP2K 4.01 with LIBXC   Hans Pabst
  • Problem in compiling CP2K 4.01 with LIBXC   David T
• BCN sheet for molecular dynamics   tuf6... at temple.edu
  • [CP2K:8901] BCN sheet for molecular dynamics   Ralph Koitz
• Zero point Energy correction   Amin
  • Zero point Energy correction   Vladimir Rybkin
    • Zero point Energy correction   Amin
• QMMM hexagonal unit cell   Giacomo Melani
  • [CP2K:8909] Re: QMMM hexagonal unit cell   S Ling
    • [CP2K:8909] Re: QMMM hexagonal unit cell   Giacomo Melani
• pdos and wavefunction cube files are not consistent?   Alex Vozny
  • pdos and wavefunction cube files are not consistent?   Marcella Iannuzzi
    • pdos and wavefunction cube files are not consistent?   Alex Vozny
• Some questions about the "UREA Zwitterion" tutorial   William Tao
• Mismatching between CP2K and VASP results - Adsorption Energy   Amin
  • [CP2K:8913] Mismatching between CP2K and VASP results - Adsorption Energy   hut... at chem.uzh.ch
    • [CP2K:8913] Mismatching between CP2K and VASP results - Adsorption Energy   Amin
• temperature in two groups of atoms   Fernan Saiz
• Define a collective variable via external script/program?   William Tao
• PDOS eigenvalues near Fermi level are not sorted properly   Alex Vozny
  • PDOS eigenvalues near Fermi level are not sorted properly   Matt W
    • [CP2K:8923] Re: PDOS eigenvalues near Fermi level are not sorted properly   Ari Paavo Seitsonen
    • PDOS eigenvalues near Fermi level are not sorted properly   Alex Vozny
• Too slow for 1008 Ni atoms, 20 or more minutes per step   yell... at gmail.com
  • Too slow for 1008 Ni atoms, 20 or more minutes per step   zhj... at gmail.com
    • Too slow for 1008 Ni atoms, 20 or more minutes per step   yell... at gmail.com
  • Too slow for 1008 Ni atoms, 20 or more minutes per step   Marcella Iannuzzi
    • Too slow for 1008 Ni atoms, 20 or more minutes per step   yell... at gmail.com
• Exited with exit code 1   Cristiana Passiu
  • Exited with exit code 1   Marcella Iannuzzi
• Pseudopotential optimization and TB09 functional   Chris K. Lee
  • [CP2K:8932] Pseudopotential optimization and TB09 functional   hut... at chem.uzh.ch
• Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT   Soumya Ghosh
  • Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT   Matt W
    • Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT   Soumya Ghosh
      • Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT   Matt W
      • Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT   Soumya Ghosh
• MD simulation of glass   Aniruddha Dive
  • MD simulation of glass   Matt W
    • MD simulation of glass   Aniruddha Dive
• Restart CP2K in combination with PLUMED   Ivan Gladich
• G vector not found   Anders
  • [CP2K:8945] G vector not found   hut... at chem.uzh.ch
• dielectric function calculation   Fernan Saiz
  • [CP2K:8947] dielectric function calculation   hut... at chem.uzh.ch
    • [CP2K:8947] dielectric function calculation   Fernan Saiz
      • [CP2K:8947] dielectric function calculation   Matt W
• [CP2K:1426] Re: Specifying QM/MM system   Ghazaleh Zm
• Input file structure   mdsimula... at gmail.com
  • [CP2K:8949] Input file structure   hut... at chem.uzh.ch
• print MO_CUBES gave NaN   姚懿
  • [CP2K:8950] print MO_CUBES gave NaN   hut... at chem.uzh.ch
    • [CP2K:8950] print MO_CUBES gave NaN   姚懿
• How to plot band structure using band structure data   zhj... at gmail.com
• How to plot band structure   zhj... at gmail.com
• How to get the tools from exercises   zhj... at gmail.com
  • [CP2K:8956] How to get the tools from exercises   Tiziano Müller
    • [CP2K:8956] How to get the tools from exercises   zhj... at gmail.com
• test of a new collective variable coded into CP2K   Sun Tao
  • [CP2K:8958] test of a new collective variable coded into CP2K   Dorothea Golze
• GEOMETRY wrong or EMAX_SPLINE too small!   Anton Kudelin
  • [CP2K:8959] GEOMETRY wrong or EMAX_SPLINE too small!   hut... at chem.uzh.ch
• calculation of a x-ray structure   Jörg Saßmannshausen
  • [CP2K:8961] calculation of a x-ray structure   hut... at chem.uzh.ch
    • [CP2K:8962] calculation of a x-ray structure   Jörg Saßmannshausen
      • [CP2K:8962] calculation of a x-ray structure   Matt W
      • [CP2K:8977] calculation of a x-ray structure   Jörg Saßmannshausen
      • [CP2K:8977] calculation of a x-ray structure   Matt W
      • [CP2K:8980] calculation of a x-ray structure   Jörg Saßmannshausen
      • [CP2K:8980] calculation of a x-ray structure   Matt W
• How can I estimate the uncertainty on a calculated energy value?   Cristiana Passiu
• cell_opt issues   Luca Dau
  • cell_opt issues   Matt W
    • cell_opt issues   Luca Dau
      • cell_opt issues   Matt W
      • cell_opt issues   Luca Dau
      • cell_opt issues   Matt W
      • cell_opt issues   Luca Dau
• restrict to initial spins (BS Section)   Chris Campbell
  • restrict to initial spins (BS Section)   Matt W
• CI-NEB: nearly there but not quite converged   Jörg Saßmannshausen

Last message date: Sun Apr 30 21:58:16 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

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