April 2007 Archives by thread

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Starting: Sun Apr 1 10:43:10 CEST 2007
Ending: Mon Apr 30 13:03:07 CEST 2007
Messages: 90

• [CPMD-list] About the "MT_GI_BLYP" and "MT_BLYP"   liu liuxiandong
  • [CPMD-list] About the "MT_GI_BLYP" and "MT_BLYP"   Axel Kohlmeyer
• [CPMD-list] about oxygen Ultra-soft PP generated by USPP   qfzhang
  • [CPMD-list] about oxygen Ultra-soft PP generated by USPP   Axel Kohlmeyer
    • [CPMD-list] about oxygen Ultra-soft PP generated by USPP   qfzhang
      • [CPMD-list] about oxygen Ultra-soft PP generated by USPP   Axel Kohlmeyer
      • [CPMD-list] about oxygen Ultra-soft PP generated by USPP   qfzhang
      • [CPMD-list] about oxygen Ultra-soft PP generated by USPP   Axel Kohlmeyer
• [CPMD-list] How to generate the molecular topology and cartesian coordinates from PDB file   Yuming Sun
  • [CPMD-list] How to generate the molecular topology and cartesian coordinates from PDB file   Axel Kohlmeyer
    • [CPMD-list] =?gb2312?q?=BB=D8=B8=B4=A3=BA=20Re:=20=20How=20to=20generate?= =?gb2312?q?=20the=20molecular=20topology=20and=20cartesian=20coordinates=20?= =?gb2312?q?from=20PDB=20file?=   Yuming Sun
      • [CPMD-list] =?gb2312?q?=BB=D8=B8=B4=A3=BA=20Re:=20=20How=20to=20generate?= =?gb2312?q?=20the=20molecular=20topology=20and=20cartesian=20coordinates=20?= =?gb2312?q?from=20PDB=20file?=   Axel Kohlmeyer
• [CPMD-list] VDW energy   =?GB2312?B?09qw18jj?=
  • [CPMD-list] VDW energy   Axel Kohlmeyer
    • [CPMD-list] VDW energy   =?GB2312?B?09qw18jj?=
      • [CPMD-list] VDW energy   Ari P Seitsonen
      • [CPMD-list] VDW energy   Axel Kohlmeyer
      • [CPMD-list] VDW energy   Axel Kohlmeyer
• [CPMD-list] compiling problem   Zoltan Varga
  • [CPMD-list] compiling problem   Kozin, I (Igor)
    • [CPMD-list] compiling problem   Axel Kohlmeyer
• [CPMD-list] Pt uspp potential incompatible with cpmd   Li Chen
  • [CPMD-list] Pt uspp potential incompatible with cpmd   Axel Kohlmeyer
• [CPMD-list] compilation problem   Martin Losada
  • [CPMD-list] compilation problem   Axel Kohlmeyer
• [CPMD-list] question on thermal energy tranfer   Tengfei Luo
  • [CPMD-list] question on thermal energy tranfer   Axel Kohlmeyer
    • [CPMD-list] question on thermal energy tranfer   Tengfei Luo
      • [CPMD-list] question on thermal energy tranfer   Axel Kohlmeyer
• [CPMD-list] about PIMD   qfzhang
  • [CPMD-list] about PIMD   Axel Kohlmeyer
• [CPMD-list] EHAM decreases in NVE MD   liu liuxiandong
  • [CPMD-list] EHAM decreases in NVE MD   Ari P Seitsonen
  • [CPMD-list] EHAM decreases in NVE MD   Axel Kohlmeyer
• [CPMD-list] background charge   Weijie HUA
  • [CPMD-list] background charge   Axel Kohlmeyer
    • [CPMD-list] background charge   Weijie HUA
      • [CPMD-list] background charge   Axel Kohlmeyer
  • [CPMD-list] background charge   Juerg Hutter
    • [CPMD-list] background charge   Weijie HUA
      • [CPMD-list] background charge   Juerg Hutter
• [CPMD-list] how to speed up on amd64 machines   Bin Pan
  • [CPMD-list] how to speed up on amd64 machines   Juerg Hutter
    • [CPMD-list] how to speed up on amd64 machines   Bin Pan
      • [CPMD-list] how to speed up on amd64 machines   Axel Kohlmeyer
      • [CPMD-list] how to speed up on amd64 machines   Juerg Hutter
      • [CPMD-list] how to speed up on amd64 machines   Axel Kohlmeyer
      • [CPMD-list] how to speed up on amd64 machines   Bin Pan
      • [CPMD-list] how to speed up on amd64 machines   Axel Kohlmeyer
      • [CPMD-list] how to speed up on amd64 machines   Bernd Kallies
  • [CPMD-list] how to speed up on amd64 machines   Axel Kohlmeyer
• [CPMD-list] About the periodic boundary condition   liu liuxiandong
  • [CPMD-list] About the periodic boundary condition   Axel Kohlmeyer
• [CPMD-list] CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION   liu liuxiandong
  • [CPMD-list] CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION   Axel Kohlmeyer
• [CPMD-list] Announcement: QM/MM Workshop   Axel Kohlmeyer
• [CPMD-list] problem with geometry optimisation   Emmanuel Baribefe Naziga
  • [CPMD-list] problem with geometry optimisation   Ari P Seitsonen
    • [CPMD-list] problem with geometry optimisation   Emmanuel Baribefe Naziga
      • [CPMD-list] problem with geometry optimisation   Axel Kohlmeyer
      • [CPMD-list] problem with geometry optimisation   Emmanuel Baribefe Naziga
      • [CPMD-list] problem with geometry optimisation   Ari P Seitsonen
      • [CPMD-list] problem with geometry optimisation   Emmanuel Baribefe Naziga
      • [CPMD-list] problem with geometry optimisation   Ari P Seitsonen
      • [CPMD-list] problem with geometry optimisation   Axel Kohlmeyer
• [CPMD-list] Is the CONVERGENCE GEOMETRY enough for geometry optimization ?   liu liuxiandong
  • [CPMD-list] Is the CONVERGENCE GEOMETRY enough for geometry optimization ?   liu liuxiandong
  • [CPMD-list] Is the CONVERGENCE GEOMETRY enough for geometry optimization ?   Axel Kohlmeyer
• [CPMD-list] Compiling cpmd2cube on BG/L   Axel Kohlmeyer
  • [CPMD-list] Compiling cpmd2cube on BG/L   Matteo Guglielmi
    • [CPMD-list] Compiling cpmd2cube on BG/L   Axel Kohlmeyer
      • [CPMD-list] Compiling cpmd2cube on BG/L [solved]   Matteo Guglielmi
• [CPMD-list] Compiling cpmd2cube on BG/L   Matteo Guglielmi
  • [CPMD-list] Compiling cpmd2cube on BG/L   Axel Kohlmeyer
• [CPMD-list] PROGRAM STOPS IN SUBROUTINE READ | END OF FILE   Chang Y. Won
  • [CPMD-list] PROGRAM STOPS IN SUBROUTINE READ | END OF FILE   Axel Kohlmeyer
    • [CPMD-list] PROGRAM STOPS IN SUBROUTINE READ | END OF FILE   Ari P Seitsonen
• [CPMD-list] Restart Option for Wave Function & Geometry Optimizatio   Shashidhar G
  • [CPMD-list] Restart Option for Wave Function & Geometry Optimizatio   Ari P Seitsonen
  • [CPMD-list] Restart Option for Wave Function & Geometry Optimizatio   Axel Kohlmeyer
• [CPMD-list] Restart Option for Wave Function & Geometry Optimizatio (Shashidhar)   Shashidhar G
  • [CPMD-list] Restart Option for Wave Function & Geometry Optimizatio (Shashidhar)   Axel Kohlmeyer
• [CPMD-list] can't use FIXRHO UPWFN   qfzhang
  • [CPMD-list] can't use FIXRHO UPWFN   Axel Kohlmeyer
• [CPMD-list] Platform-dependent wave function optimization results   Vladimir Stegailov
  • [CPMD-list] Platform-dependent wave function optimization results   Axel Kohlmeyer
• [CPMD-list] error when using k-points   qfzhang
  • [CPMD-list] error when using k-points   Alessandro Curioni
  • [CPMD-list] error when using k-points   Axel Kohlmeyer
• [CPMD-list] TDDFT Forces Calculation   Matteo Guglielmi

Last message date: Mon Apr 30 13:03:07 CEST 2007
Archived on: Mon Apr 30 18:29:19 CEST 2007

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