September 2016 Archives by thread

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Starting: Fri Sep 2 08:57:28 UTC 2016
Ending: Thu Sep 29 13:21:31 UTC 2016
Messages: 90

• [CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi   Zhaoyang Zheng
• Cell dimensions   samala nagaprasad reddy
• Cholesky failed: the matrix is not positive definite or ill-conditioned.   David T
  • Cholesky failed: the matrix is not positive definite or ill-conditioned.   Matt W
    • Cholesky failed: the matrix is not positive definite or ill-conditioned.   David T
      • [CP2K:8123] Re: Cholesky failed: the matrix is not positive definite or ill-conditioned.   S Ling
      • [CP2K:8123] Re: Cholesky failed: the matrix is not positive definite or ill-conditioned.   David T
• CP2K energy very different from Gaussian03   Megha Anand
  • CP2K energy very different from Gaussian03   David T
  • CP2K energy very different from Gaussian03   Matt W
    • CP2K energy very different from Gaussian03   Megha Anand
• Questions about QM/MM excercises   노찬우
  • Questions about QM/MM excercises   Matt W
    • Questions about QM/MM excercises   Chanwoo Noh
• [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe   Megha Anand
  • [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe   Matt W
    • [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe   Megha Anand
    • [CP2K:3995] GTH BLYP and B3LYP basis sets and pseudopotentials for Fe   Megha Anand
• [CP2K:3064] Pseudopotential format   Megha Anand
  • [CP2K:8128] Pseudopotential format   hut... at chem.uzh.ch
• how to run MD in 20000 steps continuously   Andre
  • how to run MD in 20000 steps continuously   Samuel Andermatt
    • how to run MD in 20000 steps continuously   Matt W
    • how to run MD in 20000 steps continuously   Andre
• cell opt calculation, default pressure value   David T
  • cell opt calculation, default pressure value   Conrad
• large water system calculation with cp2k   Phil G.
  • large water system calculation with cp2k   Samuel Andermatt
    • large water system calculation with cp2k   Phil G.
      • large water system calculation with cp2k   Samuel Andermatt
      • large water system calculation with cp2k   Phil G.
      • large water system calculation with cp2k   Samuel Andermatt
      • large water system calculation with cp2k   Phil G.
      • large water system calculation with cp2k   Phil G.
      • large water system calculation with cp2k   Samuel Andermatt
      • large water system calculation with cp2k   Phil G.
      • large water system calculation with cp2k   Samuel Andermatt
• Temperature Regulation in 2nd-generation CPMD (Second Generation Car-Parrinello Moleculer Dynamics)   조성식
• LIBXC installation   Megha Anand
• Spline parameters   Wei Lai
• Multiplicity not specified   Megha Anand
  • Multiplicity not specified   Conrad
    • Multiplicity not specified   Megha Anand
      • Multiplicity not specified   Conrad
      • Multiplicity not specified   Megha Anand
• the Blue moon ensemble method   Chanwoo Noh
  • the Blue moon ensemble method   ning jiang
  • the Blue moon ensemble method   ning jiang
• How to cite CP2K in a paper   eft rsd
  • How to cite CP2K in a paper   Samuel Andermatt
• Maximum Overlap Method and Geometry Optimization   Jen E.
  • Maximum Overlap Method and Geometry Optimization   Matt W
    • Maximum Overlap Method and Geometry Optimization   Jen E.
      • Maximum Overlap Method and Geometry Optimization   Sergey Chulkov
• [CP2K:4633] restarting NEB calculations.   Zhendong Guo
• How to restart IT-NEB calculation   Zhendong Guo
• [CP2K:8079] problem with periodic Efield   Pankaj Mishra
• [CP2K:7749] Missing file on Compiling the trunk of 2015-11-30 ?   Megha Anand
  • [CP2K:7749] Missing file on Compiling the trunk of 2015-11-30 ?   Megha Anand
    • [CP2K:8167] Missing file on Compiling the trunk of 2015-11-30 ?   Ari Paavo Seitsonen
• [CP2K:4625] error : during NPT simulation   Andre
• NPT simulation problem with BLYP   Andre
• How to restart a IT-NEB calculation   Zhendong Guo
• geometrical optimization of metal surface   Chanwoo Noh
  • geometrical optimization of metal surface   Marcella Iannuzzi
    • geometrical optimization of metal surface   Chanwoo Noh
• question about segmentation fault error   Chanwoo Noh
• Separating DFT-D3   Ondrej Marsalek
  • Separating DFT-D3   S. Ling
    • [CP2K:8182] Re: Separating DFT-D3   Holger Kruse
  • [CP2K:8179] Separating DFT-D3   hut... at chem.uzh.ch
    • [CP2K:8184] Separating DFT-D3   Ondrej Marsalek
      • [CP2K:8184] Separating DFT-D3   Ondrej Marsalek
• Some questions   Chris K. Lee
  • Some questions   Matt W
    • Some questions   Chris K. Lee
      • Some questions   Matt W
• cut-off convergence, what am I doing wrong?   David T
  • [CP2K:8181] cut-off convergence, what am I doing wrong?   Iain Bethune
  • [CP2K:8181] cut-off convergence, what am I doing wrong?   hut... at chem.uzh.ch
  • cut-off convergence, what am I doing wrong?   David T
• kpoint calculation error   Ziling Luo
• Frequency output for visualisation   Tobias Kraemer
  • Frequency output for visualisation   Matt W
  • Frequency output for visualisation   Tobias Kraemer
    • [CP2K:8196] Re: Frequency output for visualisation   S Ling
• QM/MM: MM box inside the QM box.   Shawn Yang
  • QM/MM: MM box inside the QM box.   Shawn Yang
  • [CP2K:8196] QM/MM: MM box inside the QM box.   hut... at chem.uzh.ch
• Reference needed for NN50 smoothning   tuf6... at temple.edu

Last message date: Thu Sep 29 13:21:31 UTC 2016
Archived on: Thu Mar 3 11:47:38 UTC 2022

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