September 2016 Archives by subject

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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:3064] Pseudopotential format   Megha Anand
• [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:4625] error : during NPT simulation   Andre
• [CP2K:4633] restarting NEB calculations.   Zhendong Guo
• [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:8079] problem with periodic Efield   Pankaj Mishra
• [CP2K:8103] CP2k 3.0 compile error with mkl and intel mpi   Zhaoyang Zheng
• [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:8128] Pseudopotential format   hut... at chem.uzh.ch
• [CP2K:8167] Missing file on Compiling the trunk of 2015-11-30 ?   Ari Paavo Seitsonen
• [CP2K:8179] Separating DFT-D3   hut... at chem.uzh.ch
• [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
• [CP2K:8182] Re: Separating DFT-D3   Holger Kruse
• [CP2K:8184] Separating DFT-D3   Ondrej Marsalek
• [CP2K:8184] Separating DFT-D3   Ondrej Marsalek
• [CP2K:8196] QM/MM: MM box inside the QM box.   hut... at chem.uzh.ch
• [CP2K:8196] Re: Frequency output for visualisation   S Ling
• Cell dimensions   samala nagaprasad reddy
• cell opt calculation, default pressure value   David T
• cell opt calculation, default pressure value   Conrad
• 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 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
• cut-off convergence, what am I doing wrong?   David T
• cut-off convergence, what am I doing wrong?   David T
• Frequency output for visualisation   Tobias Kraemer
• Frequency output for visualisation   Matt W
• Frequency output for visualisation   Tobias Kraemer
• geometrical optimization of metal surface   Chanwoo Noh
• geometrical optimization of metal surface   Marcella Iannuzzi
• geometrical optimization of metal surface   Chanwoo Noh
• How to cite CP2K in a paper   eft rsd
• How to cite CP2K in a paper   Samuel Andermatt
• How to restart a IT-NEB calculation   Zhendong Guo
• How to restart IT-NEB calculation   Zhendong Guo
• 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
• kpoint calculation error   Ziling Luo
• 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
• LIBXC installation   Megha Anand
• 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
• Multiplicity not specified   Megha Anand
• Multiplicity not specified   Conrad
• Multiplicity not specified   Megha Anand
• Multiplicity not specified   Conrad
• Multiplicity not specified   Megha Anand
• NPT simulation problem with BLYP   Andre
• QM/MM: MM box inside the QM box.   Shawn Yang
• QM/MM: MM box inside the QM box.   Shawn Yang
• question about segmentation fault error   Chanwoo Noh
• Questions about QM/MM excercises   노찬우
• Questions about QM/MM excercises   Matt W
• Questions about QM/MM excercises   Chanwoo Noh
• Reference needed for NN50 smoothning   tuf6... at temple.edu
• Separating DFT-D3   Ondrej Marsalek
• Separating DFT-D3   S. Ling
• Some questions   Chris K. Lee
• Some questions   Matt W
• Some questions   Chris K. Lee
• Some questions   Matt W
• Spline parameters   Wei Lai
• Temperature Regulation in 2nd-generation CPMD (Second Generation Car-Parrinello Moleculer Dynamics)   조성식
• the Blue moon ensemble method   Chanwoo Noh
• the Blue moon ensemble method   ning jiang
• the Blue moon ensemble method   ning jiang

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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