July 2019 Archives by thread

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Starting: Mon Jul 1 18:39:04 UTC 2019
Ending: Wed Jul 31 16:47:42 UTC 2019
Messages: 88

• [CP2K-user] Running cp2k H2O-64 benchmark   Kevin Olson
• [CP2K-user] Absorption spectra for bulk metals   NGastaPooh
• [CP2K-user] The BFGS Hessian   James Dean
  • [CP2K-user] The BFGS Hessian   Vladimir Rybkin
• [CP2K-user] Cores used in geometric optimisation of Benzene   Stuti Vora
  • [CP2K-user] Cores used in geometric optimisation of Benzene   Matt W
    • [CP2K-user] Cores used in geometric optimisation of Benzene   Stuti Vora
      • [CP2K-user] Cores used in geometric optimisation of Benzene   Matt W
      • [CP2K-user] Cores used in geometric optimisation of Benzene   Stuti Vora
• [CP2K-user] Any reference for MEMORY report section?   David Gunter
• [CP2K-user] Nuclear energy contributions in GAPW scheme   pavan kumar behara
  • [CP2K-user] Nuclear energy contributions in GAPW scheme   pavan kumar behara
• [CP2K-user] How to plot the TDDFPT results?   Mohammad Shakiba
• [CP2K-user] Ionic crystals with GFN-xTB   mpol
  • [CP2K-user] [CP2K:11946] Ionic crystals with GFN-xTB   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11946] Ionic crystals with GFN-xTB   mpol
• [CP2K-user] posting to log file   Raitis
  • [CP2K-user] [CP2K:11947] posting to log file   Patrick Gono
    • [CP2K-user] [CP2K:11947] posting to log file   Raitis
      • [CP2K-user] [CP2K:11953] posting to log file   Patrick Gono
• [CP2K-user] Fwd: Us congress hearing of maan alsaan Money laundry قضية الكونغجرس لغسيل الأموال للمليادير معن الصانع   sor al
• [CP2K-user] [CP2K:10978] Error in Compilation ARCH files   Tiziano Müller
• [CP2K-user] Install SPGLIB   Mohamed Ahmed
  • [CP2K-user] Install SPGLIB   Ty Sterling
    • [CP2K-user] Install SPGLIB   Ty Sterling
      • [CP2K-user] Install SPGLIB   Mohamed Ahmed
• [CP2K-user] How to increase the precision/number of digits of all values in the main output   Pierre-André Cazade
• [CP2K-user] Including DFT D3 Dispersion corrections into CP2K Calculation (CPASSERT failed message)   Stephen Vicchio
  • [CP2K-user] [CP2K:11957] Including DFT D3 Dispersion corrections into CP2K Calculation (CPASSERT failed message)   hut... at chem.uzh.ch
• [CP2K-user] Print EXTERNAL_POTENTIAL_CUBE file (CP2K 5.1)   Udit
  • [CP2K-user] [CP2K:11959] Print EXTERNAL_POTENTIAL_CUBE file (CP2K 5.1)   hut... at chem.uzh.ch
• [CP2K-user] Write GTH psedopotential to UPF format using ATOM   Mohammad Shakiba
  • [CP2K-user] [CP2K:11961] Write GTH psedopotential to UPF format using ATOM   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11961] Write GTH psedopotential to UPF format using ATOM   Mohammad Shakiba
      • [CP2K-user] [CP2K:11966] Write GTH psedopotential to UPF format using ATOM   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:11966] Write GTH psedopotential to UPF format using ATOM   Mohammad Shakiba
• [CP2K-user] van der Waals interactions in QM/MM   Dawid das
  • [CP2K-user] van der Waals interactions in QM/MM   Matt W
• [CP2K-user] How do splines modify my LJ potential   Dawid das
• [CP2K-user] THERMOCHEMISTRY   Gerard pareras niell
  • [CP2K-user] [CP2K:11972] THERMOCHEMISTRY   hut... at chem.uzh.ch
    • [CP2K-user] [CP2K:11972] THERMOCHEMISTRY   Gerard pareras niell
      • [CP2K-user] [CP2K:11972] THERMOCHEMISTRY   SUNG-SIK
• [CP2K-user] electron-density   Anna Anic
  • [CP2K-user] electron-density   Matt W
  • [CP2K-user] [CP2K:11975] electron-density   Patrick Gono
    • [CP2K-user] [CP2K:11977] electron-density   Anna Anic
• [CP2K-user] CDFT Charge separation   Andres Adolfo Ortega Guerrero
• [CP2K-user] first principle MD in zeolite   Peiyao Wu
  • [CP2K-user] first principle MD in zeolite   Vladimir Rybkin
    • [CP2K-user] first principle MD in zeolite   Peiyao Wu
      • [CP2K-user] [CP2K:11982] Re: first principle MD in zeolite   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:11982] Re: first principle MD in zeolite   Peiyao Wu
• [CP2K-user] MOs in Molden Format Fail in   Arshad Mehmood
• [CP2K-user] CP2K 6.1 and CUDA   Dr. Dirk Buddensiek
• [CP2K-user] QM/MM MD with Gromacs FF and CMAP params   Dawid das
• [CP2K-user] How does CP2K perform BZ integration   Nam Tran
  • [CP2K-user] [CP2K:11989] How does CP2K perform BZ integration   Patrick Gono
• [CP2K-user] Geometric constraints in CP2K   Nam Tran
• [CP2K-user] Recommend force field for Ru-C and Pt-C systems   Nam Tran
• [CP2K-user] gibbs ensemble AIMD ?   Manuel Corral
  • [CP2K-user] [CP2K:11993] gibbs ensemble AIMD ?   hut... at chem.uzh.ch
• [CP2K-user] Problems installing CP2K using libint-v2.5.0-cp2k-lmax-4   Jerry Tanoury
  • [CP2K-user] [CP2K:11994] Problems installing CP2K using libint-v2.5.0-cp2k-lmax-4   Jerry Tanoury
• [CP2K-user] Fermi level in a k-point calculation   Fernan Saiz
  • [CP2K-user] Fermi level in a k-point calculation   NGastaPooh
    • [CP2K-user] [CP2K:12009] Re: Fermi level in a k-point calculation   Fernan Saiz
      • [CP2K-user] [CP2K:12009] Re: Fermi level in a k-point calculation   NGastaPooh
• [CP2K-user] Shape of simulation cell in QMMM simulations   Nam Tran
  • [CP2K-user] Shape of simulation cell in QMMM simulations   Matt W
• [CP2K-user] Plumed2 error during CP2K build   Jerry Tanoury
  • [CP2K-user] [CP2K:12000] Plumed2 error during CP2K build   Krack Matthias (PSI)
    • [CP2K-user] [CP2K:12000] Plumed2 error during CP2K build   Matthias Krack
      • [CP2K-user] [CP2K:12000] Plumed2 error during CP2K build   Jerry Tanoury
      • [CP2K-user] [CP2K:12013] Plumed2 error during CP2K build   Krack Matthias (PSI)
      • [CP2K-user] [CP2K:12015] Plumed2 error during CP2K build   Jerry Tanoury
      • [CP2K-user] [CP2K:12016] Plumed2 error during CP2K build   Krack Matthias (PSI)
• [CP2K-user] RPA/MP2 in CP2K   katarína stančiaková
• [CP2K-user] Problems computing LUMO energy for a non-periodic metallic cluster using PM6   Richard Marchese Robinson
  • [CP2K-user] [CP2K:12004] Problems computing LUMO energy for a non-periodic metallic cluster using PM6   Patrick Gono
    • [CP2K-user] [CP2K:12004] Problems computing LUMO energy for a non-periodic metallic cluster using PM6   Richard Marchese Robinson
      • [CP2K-user] [CP2K:12004] Problems computing LUMO energy for a non-periodic metallic cluster using PM6   Matt W
      • [CP2K-user] [CP2K:12007] Problems computing LUMO energy for a non-periodic metallic cluster using PM6   hut... at chem.uzh.ch
      • [CP2K-user] [CP2K:12007] Problems computing LUMO energy for a non-periodic metallic cluster using PM6   Richard Marchese Robinson
• [CP2K-user] PIMD with CP2K   Yun An
  • [CP2K-user] [CP2K:12012] PIMD with CP2K   Thomas Kühne
• [CP2K-user] How to Mix the Orbitals of Neighboring Primitive Cells in Molden Format?   Arshad Mehmood
• [CP2K-user] Error in superlu dist package while compiling Toolchain   Carlos Bornes

Last message date: Wed Jul 31 16:47:42 UTC 2019
Archived on: Thu Mar 3 11:47:43 UTC 2022

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