October 2011 Archives by thread

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Starting: Sat Oct 1 04:57:14 UTC 2011
Ending: Mon Oct 31 23:16:00 UTC 2011
Messages: 63

• GCMC   Matt McGrath
  • GCMC   Isaak Daniels
• Problem with Box Size   Axel
• [CP2K:3514] Problem with Box Size   Urban Borštnik
  • Problem with Box Size   Isaak Daniels
• convergence of SCF calculations for metallic systems in CP2K   S. Ling
  • convergence of SCF calculations for metallic systems in CP2K   marci
    • convergence of SCF calculations for metallic systems in CP2K   S. Ling
• QM/MM, REFTRAJ, and variable cell   Noam Bernstein
  • [CP2K:3521] QM/MM, REFTRAJ, and variable cell   Teodoro Laino
• print MO coefficients   Fatemeh
• bugfix for MO_CUBES printing when nspin=2   Murat KILIC
• restraint dihedral   Jacopo Sgrignani
  • [CP2K:3528] restraint dihedral   Campomanes Ramos Pablo
    • [CP2K:3529] restraint dihedral   Jacopo Sgrignani
      • [CP2K:3530] restraint dihedral   Campomanes Ramos Pablo
      • [CP2K:3531] restraint dihedral   Jacopo Sgrignani
      • [CP2K:3531] restraint dihedral   Jacopo Sgrignani
      • [CP2K:3533] restraint dihedral   Campomanes Ramos Pablo
• Constraint with AMBER   Jacopo Sgrignani
• Total Energy oscillates during optimization   nadler
  • Total Energy oscillates during optimization   Axel
  • Total Energy oscillates during optimization   nju_zhanglihu
• Installing problem with tamc_run.o   joanyi Chen
  • [CP2K:3539] Installing problem with tamc_run.o   Alin Marin Elena
  • [CP2K:3539] Installing problem with tamc_run.o   Alin Marin Elena
    • Installing problem with tamc_run.o   joanyi Chen
      • Installing problem with tamc_run.o   joanyi Chen
  • [CP2K:3539] Installing problem with tamc_run.o   Teodoro Laino
    • Installing problem with tamc_run.o   joanyi Chen
      • [CP2K:3545] Re: Installing problem with tamc_run.o   Teodoro Laino
      • [CP2K:3546] Re: Installing problem with tamc_run.o   Alin Marin Elena
      • [CP2K:3547] Re: Installing problem with tamc_run.o   Teodoro Laino
      • Installing problem with tamc_run.o   joanyi Chen
      • [CP2K:3548] Re: Installing problem with tamc_run.o   Iain Bethune
      • [CP2K:3550] Re: Installing problem with tamc_run.o   Teodoro Laino
      • [CP2K:3551] Re: Installing problem with tamc_run.o   Iain Bethune
      • [CP2K:3551] Re: Installing problem with tamc_run.o   Alin Marin Elena
      • Is it possible to study/converge magnetic surfaces?   Valerio Bellini
• Is it possible to study/converge magnetic surfaces? repost..   Valerio Bellini
  • Is it possible to study/converge magnetic surfaces? repost..   marci
    • [CP2K:3561] Re: Is it possible to study/converge magnetic surfaces? repost..   Valerio Bellini
      • Is it possible to study/converge magnetic surfaces? repost..   marci
      • [CP2K:3568] Re: Is it possible to study/converge magnetic surfaces? repost..   Dr. Roman Leitsmann
      • [CP2K:3571] Re: Is it possible to study/converge magnetic surfaces? repost..   Valerio Bellini
      • Is it possible to study/converge magnetic surfaces? repost..   marci
      • [CP2K:3574] Re: Is it possible to study/converge magnetic surfaces? repost..   Valerio Bellini
      • Is it possible to study/converge magnetic surfaces? repost..   marci
      • [CP2K:3573] Re: Is it possible to study/converge magnetic surfaces? repost..   Dr. Roman Leitsmann
      • [CP2K:3575] Re: Is it possible to study/converge magnetic surfaces? repost..   marcella Iannuzzi
      • Is it possible to study/converge magnetic surfaces? repost..   marci
• source changes to cp2k   Noam Bernstein
  • [CP2K:3556] source changes to cp2k   Teodoro Laino
    • [CP2K:3557] source changes to cp2k   Noam Bernstein
• DIPOLE printing in FORCE_EVAL MIXED   Noam Bernstein
• alchemy energies   Noam Bernstein
• number of occupied orbitals < number of electrons   xujroman
• GAPW vs GPW QMMM   Isaiah Sumner
• MTD CV: &REACTION_PATH   Ross, Sun
  • MTD CV: &REACTION_PATH   marci
• Adding point charges to QM single point calculation   Michael Carter
  • [CP2K:3566] Adding point charges to QM single point calculation   Teodoro Laino
• Yet another cp_fm_cholesky_decompose error   cavallo

Last message date: Mon Oct 31 23:16:00 UTC 2011
Archived on: Thu Mar 3 11:47:29 UTC 2022

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