August 2017 Archives by thread

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Starting: Tue Aug 1 16:48:45 UTC 2017
Ending: Thu Aug 31 08:58:28 UTC 2017
Messages: 66

• Fermi energy not in midgap   ashish dabral
  • Fermi energy not in midgap   Matt W
    • Fermi energy not in midgap   ashish dabral
• [CP2K:4964] Outputting cell information and fractional coordinates   Efrem Braun
  • [CP2K:4964] Outputting cell information and fractional coordinates   Efrem Braun
    • [CP2K:4964] Outputting cell information and fractional coordinates   Efrem Braun
    • [CP2K:9280] Outputting cell information and fractional coordinates   Steve Schmerler
      • [CP2K:9280] Outputting cell information and fractional coordinates   Efrem Braun
      • [CP2K:9329] Outputting cell information and fractional coordinates   Steve Schmerler
• mpi job runs fine when submitted via scheduler, but fails when run by hand   Faraz H
  • mpi job runs fine when submitted via scheduler, but fails when run by hand   Christian Leitold
    • mpi job runs fine when submitted via scheduler, but fails when run by hand   Faraz H
• NpT simulations for TIP4P/2005: Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!   Christian Leitold
• Printing Charges for all atoms in a QMMM simulation   Rahul Hardikar
  • Printing Charges for all atoms in a QMMM simulation   jts2t... at gmail.com
    • Printing Charges for all atoms in a QMMM simulation   Rahul Hardikar
      • Printing Charges for all atoms in a QMMM simulation   jts2t... at gmail.com
      • [CP2K:9295] Re: Printing Charges for all atoms in a QMMM simulation   Noam Bernstein
      • [CP2K:9295] Re: Printing Charges for all atoms in a QMMM simulation   jts2t... at gmail.com
• The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)   zhj... at gmail.com
  • The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)   Matt W
    • The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)   zhj... at gmail.com
      • The confusing of the results of DOS calculated by cp2k (the Fermi level is not in the band gap)   Matt W
• Doubt from cp2k calculations   Rakesh Pant
  • [CP2K:9292] Doubt from cp2k calculations   hut... at chem.uzh.ch
• [CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize   Anton Kudelin
• Reading the source code   jts2t... at gmail.com
• ELPA, compiled, linked, but CP2K does't recognize   Hans Pabst
  • ELPA, compiled, linked, but CP2K does't recognize   zhj... at gmail.com
  • ELPA, compiled, linked, but CP2K does't recognize   ganta.pra... at gmail.com
• XC_HYB_MGGA_XC_WB97M_V functional in libxc   huy pham
  • XC_HYB_MGGA_XC_WB97M_V functional in libxc   Matt W
  • [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc   hut... at chem.uzh.ch
• Anyone built cp2k on Amazon EC2 or Google Compute Engine?   Faraz H
  • [CP2K:9303] Anyone built cp2k on Amazon EC2 or Google Compute Engine?   Ole Schütt
  • Anyone built cp2k on Amazon EC2 or Google Compute Engine?   Faraz H
• Total electrons from cp2k dos   ashish dabral
  • Total electrons from cp2k dos   Matt W
    • Total electrons from cp2k dos   ashish dabral
• simulation acceleration of QMMM in CP2K   Sun Tao
  • simulation acceleration of QMMM in CP2K   Matt W
  • simulation acceleration of QMMM in CP2K   jts2t... at gmail.com
• Memory Consumption of AIMD Calculations   Ozan Dernek
  • Memory Consumption of AIMD Calculations   Matt W
• error in qs_ks_methods.F depending on number of cores (intel compiler)   ganta.pra... at gmail.com
  • [CP2K:9313] Re: error in qs_ks_methods.F depending on number of cores (intel compiler)   Laurent Joly
• I have this error ''Cholesky decomposition failed. Matrix ill conditioned ? '' please give valuable suggestion. i have attechad input file and output file.   Maiyel vaganan
  • [CP2K:9316] I have this error ''Cholesky decomposition failed. Matrix ill conditioned ? '' please give valuable suggestion. i have attechad input file and output file.   hut... at chem.uzh.ch
• Regarding BOMD run of charged system   Rakesh Pant
  • [CP2K:9319] Regarding BOMD run of charged system   Thomas Kühne
    • [CP2K:9321] Regarding BOMD run of charged system   Rakesh Pant
• HOMO-LUMO gap   jts2t... at gmail.com
• Dipole correction & number of cores - bug ?   ashish dabral
  • Dipole correction & number of cores - bug ?   Matt W
• Optimizing Geometry AND Unitary cell   Henrique Junior
  • [CP2K:9331] Optimizing Geometry AND Unitary cell   Thomas Kühne
    • [CP2K:9331] Optimizing Geometry AND Unitary cell   Henrique C. S. Junior
• 4.1 pre-compiled binary very slow?   Faraz H
  • [CP2K:9333] 4.1 pre-compiled binary very slow?   Krack Matthias (PSI)
• Compiling CP2K 4.1 on Ubuntu 16.04   Henrique Junior
• Delta Pulse Strength in Realtime Propagation   M. Brehm
• Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?   sall... at ucr.edu
  • Best way to convert LAMMPS ReaxFF file to CP2K-compatible file?   Conrad
• Problem during vibrational analysis   Natalie Schieber
  • Problem during vibrational analysis   Matt W
• SLIMAIA Conference   Manuel Corral

Last message date: Thu Aug 31 08:58:28 UTC 2017
Archived on: Thu Mar 3 11:47:39 UTC 2022

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