November 2006 Archives by thread

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Starting: Wed Nov 1 13:13:07 CET 2006
Ending: Thu Nov 30 16:06:02 CET 2006
Messages: 75

• [CPMD-list] Energy discontinuity on restart   Dave Sherman
  • [CPMD-list] Energy discontinuity on restart   Ari P Seitsonen
    • [CPMD-list] Energy discontinuity on restart   Dave Sherman
    • [CPMD-list] Energy discontinuity on restart   Dave Sherman
    • [CPMD-list] Energy discontinuity on restart   Dave Sherman
      • [CPMD-list] Energy discontinuity on restart   Eduard Schreiner
  • [CPMD-list] Energy discontinuity on restart   Axel Kohlmeyer
• [CPMD-list] Iodine Pseudo   Eung-Gun Kim
• [CPMD-list] Bohr length unit   Martin Konopka
  • [CPMD-list] Bohr length unit   Axel Kohlmeyer
• [CPMD-list] compiling error on an IBM Blade PPC970 AIX5.3   huawj
  • [CPMD-list] compiling error on an IBM Blade PPC970 AIX5.3   Alessandro Curioni
• [CPMD-list] about user's contribution   Lan-Feng Yuan
  • [CPMD-list] about user's contribution   Axel Kohlmeyer
• [CPMD-list] License to the package   Suman Chakrabarty
  • [CPMD-list] License to the package   Alessandro Curioni
• [CPMD-list] Two unsubmitted typos in CPMD-3.11.1 for QM/MM with Gromacs   Pradip K Biswas
• [CPMD-list] Kohn-Sham Hamiltonian matrix   Philip Shemella
  • [CPMD-list] Kohn-Sham Hamiltonian matrix   Juerg Hutter
• [CPMD-list] problems during compilation   Zhang Bing
  • [CPMD-list] problems during compilation   Balasubramanian Sundaram
  • [CPMD-list] problems during compilation   Axel Kohlmeyer
  • [CPMD-list] pseudopotential for Au(gold)?   Tengfei Luo
    • [CPMD-list] pseudopotential for Au(gold)?   Juerg Hutter
• [CPMD-list] Binding energy of water dimer with CPMD   Pradip K Biswas
  • [CPMD-list] Binding energy of water dimer with CPMD   Juerg Hutter
• [CPMD-list] Binding energy of water dimer with CPMD   Pradip K Biswas
• [CPMD-list] Binding energy of water dimer with CPMD   Pradip K Biswas
• [CPMD-list] Binding energy of water dimer with CPMD   Pradip K Biswas
• [CPMD-list] about vibrational analysis   Yong Zhang
  • [CPMD-list] about vibrational analysis   Juerg Hutter
    • [CPMD-list] about vibrational analysis   Yong Zhang
• [CPMD-list] Output of TDDFT geometry optimisation   Latévi Max LAWSON DAKU
  • [CPMD-list] Output of TDDFT geometry optimisation   Juerg Hutter
• [CPMD-list] test run error   Tengfei Luo
  • [CPMD-list] test run error   Axel Kohlmeyer
• [CPMD-list] Molecular orbitals in excited states   Łukasz Walewski
  • [CPMD-list] Molecular orbitals in excited states   Juerg Hutter
• [CPMD-list] VDB + NLCC works for B, not Al   Philip Shemella
  • [CPMD-list] VDB + NLCC works for B, not Al   Axel Kohlmeyer
• [CPMD-list] VDB + NLCC works for B, not Al   Philip Shemella
• [CPMD-list] Output of TDDFT geometry optimisation   Juerg Hutter
• [CPMD-list] CPMD download problem   Anucha Yangthaisong
• Fw: [CPMD-list] CPMD download problem   Alessandro Curioni
• [CPMD-list] Re: CPMD download problem   Lin Zhuang
• [CPMD-list] total energy variation   Yi LUO
  • [CPMD-list] total energy variation   Ari P Seitsonen
• [CPMD-list] Fd and LR in vibrational analysis   Yong Zhang
  • [CPMD-list] Fd and LR in vibrational analysis   Juerg Hutter
    • [CPMD-list] Fd and LR in vibrational analysis   Yong Zhang
      • [CPMD-list] Fd and LR in vibrational analysis   Juerg Hutter
      • [CPMD-list] Fd and LR in vibrational analysis   Yong Zhang
• [CPMD-list] Calculation methods   eli at us.es
  • [CPMD-list] Energy components - PRINT ENERGY   eli at us.es
    • [CPMD-list] compilation error on Itanium!   Tengfei Luo
      • [CPMD-list] compilation error on Itanium!   Axel Kohlmeyer
      • [CPMD-list] compilation error on Itanium!   Tengfei Luo
    • [CPMD-list] Energy components - PRINT ENERGY   Juerg Hutter
  • [CPMD-list] Calculation methods   Axel Kohlmeyer
  • [CPMD-list] Calculation methods   Juerg Hutter
• [CPMD-list] Excited geometry optimisation : buggy behaviour when using the SAOP XC potential [CPMD 3.11.1]   Latévi Max LAWSON DAKU
  • [CPMD-list] Excited geometry optimisation : buggy behaviour when using the SAOP XC potential [CPMD 3.11.1]   Juerg Hutter
    • [CPMD-list] Excited geometry optimisation : buggy behaviour when using the SAOP XC potential [CPMD 3.11.1]   Latévi Max LAWSON DAKU
• [CPMD-list] question about TiO2 cluster   =?gb2312?B?xe2yqQ==?=
  • [CPMD-list] question about TiO2 cluster   Axel Kohlmeyer
• [CPMD-list] how to transfer UPF format to PSP of USPP   =?gb2312?B?xe2yqQ==?=
  • [CPMD-list] how to transfer UPF format to PSP of USPP   Juerg Hutter
• [CPMD-list] Fd and LR in vibrational analysis   Yong Zhang
  • [CPMD-list] Fd and LR in vibrational analysis   Balasubramanian Sundaram
  • [CPMD-list] Fd and LR in vibrational analysis   Juerg Hutter
• [CPMD-list] Fd and LR in vibrational analysis   Yong Zhang
  • [CPMD-list] Fd and LR in vibrational analysis   Juerg Hutter
    • [CPMD-list] Fd and LR in vibrational analysis   Yong Zhang
• [CPMD-list] printing out the fictitious velocities for CPMD simulations   Hakan Gunaydin
  • [CPMD-list] printing out the fictitious velocities for CPMD simulations   Juerg Hutter

Last message date: Thu Nov 30 16:06:02 CET 2006
Archived on: Sat Mar 10 00:15:04 CET 2007

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