March 2010 Archives by thread

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Starting: Tue Mar 2 10:39:22 UTC 2010
Ending: Sun Mar 28 11:17:55 UTC 2010
Messages: 48

• tests/QS/benchmark/H2O-32.inp failure in cp_fm_cholesky:cp_fm_cholesky_decompose   Nick Wilson
  • tests/QS/benchmark/H2O-32.inp failure in cp_fm_cholesky:cp_fm_cholesky_decompose   Andy Van Yperen-De Deyne
    • tests/QS/benchmark/H2O-32.inp failure in cp_fm_cholesky:cp_fm_cholesky_decompose   Nick Wilson
      • [CP2K:2624] Re: tests/QS/benchmark/H2O-32.inp failure in cp_fm_cholesky:cp_fm_cholesky_decompose   shanghui
• SCF Convergence   vweber
• Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   zh
  • Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   flo
    • Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   zh
      • Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   zh
      • Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   marci
      • [CP2K:2610] Re: Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   Teodoro Laino
      • Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   marci
      • [CP2K:2612] Re: Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   Teodoro Laino
      • Questions about printing out unoccupied molecular orbitals (LUMO, LUMO+x)   zh
• Weird forces   Kyle
  • [CP2K:2608] Weird forces   Laino Teodoro
    • Weird forces   Kyle
      • [CP2K:2619] Re: Weird forces   Laino Teodoro
      • Weird forces   Kyle
      • Weird forces   Kyle
      • [CP2K:2628] Re: Weird forces   Toon Verstraelen
      • Weird forces   Kyle
• [CP2K:2597] Re: EACH cannot control how often a property file is printed   Teodoro Laino
  • [CP2K:2614] Re: EACH cannot control how often a property file is printed   Jun Cheng
• Constraint forces   Kyle
  • [CP2K:2617] Constraint forces   Laino Teodoro
• Derivation method for second_derivative of XC functionals   Andrey
  • [CP2K:2623] Derivation method for second_derivative of XC functionals   Juerg Hutter
• Runs failing on IBM BlueGene/P due to assertion error in build_core_hamiltonian_matrix   Aron Ahmadia
  • [CP2K:2625] Runs failing on IBM BlueGene/P due to assertion error in build_core_hamiltonian_matrix   Teodoro Laino
    • [CP2K:2626] Runs failing on IBM BlueGene/P due to assertion error in build_core_hamiltonian_matrix   Aron Ahmadia
• Compilation problems   nadler
  • [CP2K:2631] Compilation problems   Teodoro Laino
• instability on scf during geoopt   Jun
  • instability on scf during geoopt   Matt W
    • instability on scf during geoopt   Jun
      • instability on scf during geoopt   Matt W
      • instability on scf during geoopt   Jun
• difference between Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy ?   Jun
  • [CP2K:2638] difference between Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy ?   Juerg Hutter
    • difference between Total energy and ENERGY| Total FORCE_EVAL ( QS ) energy ?   Jun
• fedora 12 compatible arch files for cp2k   Axel
• How to continue restarting twice or more?   Zhigang
  • [CP2K:2644] How to continue restarting twice or more?   Laino Teodoro
    • How to continue restarting twice or more?   Zhigang
      • [CP2K:2648] Re: How to continue restarting twice or more?   Laino Teodoro
• am i able to freeze atoms in geo opt?   alican
  • [CP2K:2646] am i able to freeze atoms in geo opt?   Laino Teodoro

Last message date: Sun Mar 28 11:17:55 UTC 2010
Archived on: Thu Mar 3 11:47:27 UTC 2022

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