July 2017 Archives by thread

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Starting: Sat Jul 1 03:51:10 UTC 2017
Ending: Mon Jul 31 17:45:33 UTC 2017
Messages: 90

• Mulliken charge of atoms in mos2 monolayer is wrong   Chanwoo Noh
  • Mulliken charge of atoms in mos2 monolayer is wrong   Matt W
• I have a question for calculating band structure.   Chanwoo Noh
  • I have a question for calculating band structure.   Matt W
• [CP2K:9096] Simulating of pure sodium metal using CP2K   Aniruddha Dive
  • [CP2K:9191] Simulating of pure sodium metal using CP2K   hut... at chem.uzh.ch
• cp2k qmmm simulation -- system vibrating   Sun Tao
• MD with CP2K combined with PLUMED   Tobias Kraemer
• Setting correct cutoff/convergence criteria   ashish dabral
  • Setting correct cutoff/convergence criteria   Matt W
    • Setting correct cutoff/convergence criteria   ashish dabral
      • Setting correct cutoff/convergence criteria   Matt W
      • Setting correct cutoff/convergence criteria   ashish dabral
• Colvar output file in extended Lagrange metadynamics   stclair
• How to calculate the HOMO-LUMO gap in a QMMM simulation?   jts2t... at gmail.com
  • How to calculate the HOMO-LUMO gap in a QMMM simulation?   Matt W
    • How to calculate the HOMO-LUMO gap in a QMMM simulation?   jts2t... at gmail.com
      • How to calculate the HOMO-LUMO gap in a QMMM simulation?   Matt W
      • How to calculate the HOMO-LUMO gap in a QMMM simulation?   jts2t... at gmail.com
• Unpaired spins   Anthony Debellis
  • Unpaired spins   Matt W
• geometry optimization of Na slab   Hongliu
  • geometry optimization of Na slab   Matt W
    • geometry optimization of Na slab   Hongliu
      • geometry optimization of Na slab   Matt W
      • geometry optimization of Na slab   Hongliu
• CP2K parameters change in input file when simulating a larger box   bharat
  • CP2K parameters change in input file when simulating a larger box   Matt W
• Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)   zuohen... at gmail.com
  • Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)   zhj... at gmail.com
    • Run cp2k test error for ADMM (QS/regtest-hfx-wfn-fitting/CH4-HSE06.inp)   zuohen... at gmail.com
• confusion about QM/MM setup in CP2k   Sun Tao
  • confusion about QM/MM setup in CP2k   Matt W
• hybrid functional and symmetry with k-point   wei... at gmail.com
  • [CP2K:9218] hybrid functional and symmetry with k-point   hut... at chem.uzh.ch
    • [CP2K:9218] hybrid functional and symmetry with k-point   wei... at gmail.com
• Compiling CP2K wih Intel 2016   Aniruddha Dive
  • [CP2K:9222] Compiling CP2K wih Intel 2016   Tiziano Müller
• Wrong results during regtesting   Grigory Smirnov
• Distorted optimized structure (FeOOH) while GEO_OPT.   ganta.pra... at gmail.com
  • Distorted optimized structure (FeOOH) while GEO_OPT.   Matt W
    • Distorted optimized structure (FeOOH) while GEO_OPT.   ganta.pra... at gmail.com
• Bug Report: COMBINE_COLVAR   Cho S
• [CP2K:9230] CP2K tutorial for biochemical systems   Ole Schütt
  • [CP2K:9230] CP2K tutorial for biochemical systems   Dries Van Rompaey
• Confusion about &BS   Anthony Debellis
• Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation   fquesada
  • Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation   Matt W
    • Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation   fquesada
      • Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation   Marcella Iannuzzi
      • Re: Error with “ADDED_MOS” keyword for Mg Energy-Force Calculation   fquesada
• Confusion: cation and anion move towards the same direction under an external electric field   Tonys_Yu
  • Confusion: cation and anion move towards the same direction under an external electric field   Marcella Iannuzzi
    • Confusion: cation and anion move towards the same direction under an external electric field   Tonys_Yu
    • Confusion: cation and anion move towards the same direction under an external electric field   Tonys_Yu
• CP2K tutorial for biochemical systems   jts2t... at gmail.com
  • CP2K tutorial for biochemical systems   Dries Van Rompaey
    • CP2K tutorial for biochemical systems   jts2t... at gmail.com
      • CP2K tutorial for biochemical systems   Dries Van Rompaey
      • CP2K tutorial for biochemical systems   jts2t... at gmail.com
      • CP2K tutorial for biochemical systems   Dries Van Rompaey
  • CP2K tutorial for biochemical systems   Dries Van Rompaey
• positron densities   anurag vohra
• cp2k revision 17894 compile fatal error   Patrick Seewald
  • cp2k revision 17894 compile fatal error   zhj... at gmail.com
• mpi job runs fine when submitted via scheduler, but fails when run by hand   Faraz H
• Some questions in the NEB example.   Chris K. Lee
• Basic tutorial for all-electron calculations (HF, MP2, ...)   Christian Leitold
  • Basic tutorial for all-electron calculations (HF, MP2, ...)   Vladimir Rybkin
    • Basic tutorial for all-electron calculations (HF, MP2, ...)   Christian Leitold
• Problem with Singlet and Triplet spin state calculation   zuohen... at gmail.com
  • [CP2K:9255] Re: Problem with Singlet and Triplet spin state calculation   hut... at chem.uzh.ch
• Solvation model SCCS convergence issues   Natalie Austin
  • Solvation model SCCS convergence issues   Natalie Austin
    • Solvation model SCCS convergence issues   Matthias Krack
      • Solvation model SCCS convergence issues   Natalie Austin
      • Solvation model SCCS convergence issues   Matthias Krack
  • Solvation model SCCS convergence issues   Natalie Austin
• MD simulation: print contributions to total energy (bonds, angles, etc.)   Christian Leitold
• Unddefined reference when compiling cp2k 4.1 with CUDA 8.0   hqzhou
  • [CP2K:9262] Unddefined reference when compiling cp2k 4.1 with CUDA 8.0   Tiziano Müller
    • [CP2K:9263] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0   hqzhou
      • [CP2K:9266] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0   Tiziano Müller
      • [CP2K:9267] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0   hqzhou
      • [CP2K:9267] Unddefined reference when compiling cp2k 4.1 withCUDA 8.0   hqzhou
• Issue with Mg cell optimization   fquesada
  • [CP2K:9265] Issue with Mg cell optimization   hut... at chem.uzh.ch
• libcusmm, libsmm, libxsmm: mutual exclusive or not?   hqzhou
  • libcusmm, libsmm, libxsmm: mutual exclusive or not?   Alfio Lazzaro
    • [CP2K:9272] Re: libcusmm, libsmm, libxsmm: mutual exclusive or not?   hqzhou

Last message date: Mon Jul 31 17:45:33 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

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