December 2016 Archives by thread

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Starting: Fri Dec 2 08:36:14 UTC 2016
Ending: Sat Dec 31 17:22:28 UTC 2016
Messages: 55

• [CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms   hut... at chem.uzh.ch
  • [CP2K:8452] CPASSERT failed with Thermostat module in a system with fixed atoms   Sun Tao
• question about frequency analysis   J. Ye
• cp2k/3.0 optimisation gives CPASSERT error in cp2k/4.1   donaldducksdaughter
  • [CP2K:8455] cp2k/3.0 optimisation gives CRASSERT error in cp2k/4.1   hut... at chem.uzh.ch
    • [CP2K:8455] cp2k/3.0 optimisation gives CRASSERT error in cp2k/4.1   donaldducksdaughter
      • [CP2K:8472] cp2k/3.0 optimisation gives CRASSERT error in cp2k/4.1   Iain Bethune
• New Release of LIBXSMM   Hans Pabst
• Error in job running   Rizwan Nabi
  • Error in job running   Vladimir Rybkin
    • Error in job running   Rizwan Nabi
      • [CP2K:8461] Re: Error in job running   hut... at chem.uzh.ch
      • [CP2K:8461] Re: Error in job running   Rizwan Nabi
      • [CP2K:8464] Re: Error in job running   hut... at chem.uzh.ch
• Need advice for setting CP2K input for all electron CAM-B3LYP calculations   Kun-Han Lin
  • [CP2K:8462] Need advice for setting CP2K input for all electron CAM-B3LYP calculations   hut... at chem.uzh.ch
  • Need advice for setting CP2K input for all electron CAM-B3LYP calculations   Kun-Han Lin
• OH bond of water elongates after restarting ab initio MD from a classical MD run   Aman Jindal
  • OH bond of water elongates after restarting ab initio MD from a classical MD run   Vladimir Rybkin
• Average electrostatic potential   Soumya Ghosh
  • [CP2K:8468] Average electrostatic potential   hut... at chem.uzh.ch
    • [CP2K:8468] Average electrostatic potential   Soumya Ghosh
• cp2k/4.1 elf_cube CPASSERT failed   Alex Vozny
  • [CP2K:8473] cp2k/4.1 elf_cube CPASSERT failed   hut... at chem.uzh.ch
• implicit solvent   hanieh.... at gmail.com
  • [CP2K:8474] implicit solvent   hut... at chem.uzh.ch
• Spin polarized DFTB   Luiz Fernando Lopes Oliveira
  • [CP2K:8478] Spin polarized DFTB   hut... at chem.uzh.ch
• Help with TZVP basis set for Platinum   Rahul Hardikar
  • [CP2K:8479] Help with TZVP basis set for Platinum   S Ling
    • [CP2K:8479] Help with TZVP basis set for Platinum   Matt W
      • [CP2K:8479] Help with TZVP basis set for Platinum   Rahul Hardikar
• CPASSERT failed   Aniruddha Dive
• Compiling error with Intel compiler   Aniruddha Dive
  • Compiling error with Intel compiler   elbu... at gmail.com
• Warning about using LibXC   Zhendong Guo
• Change number of cores per replica in restart file for BAND calculation   J. Ye
• MULLIKEN CHARGE   Josip Lovrić
  • MULLIKEN CHARGE   Matt W
    • MULLIKEN CHARGE   Josip Lovrić
      • [CP2K:8491] Re: MULLIKEN CHARGE   hut... at chem.uzh.ch
      • MULLIKEN CHARGE   Matt W
      • MULLIKEN CHARGE   Matt W
      • MULLIKEN CHARGE   Josip Lovrić
• Line Search type not yet implemented in CG for TS search   David T
  • [CP2K:8495] Line Search type not yet implemented in CG for TS search   S Ling
    • [CP2K:8495] Line Search type not yet implemented in CG for TS search   David T
• Imaginary frequencies with k-Point calculations   Karthik
• some problems about doing cell opt for graphite   anyu... at gmail.com
• convergence problem of EPR calculation   feihu liu
  • convergence problem of EPR calculation   Marcella Iannuzzi
• a cp2k input problem   yun an
  • [CP2K:8502] a cp2k input problem   hut... at chem.uzh.ch
• fes binary   Rafał Roszak
  • [CP2K:8504] fes binary   Ari Paavo Seitsonen

Last message date: Sat Dec 31 17:22:28 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022

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